Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

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38996 Publications

Model experiments in a liquid metal mockup focusing on the bubble dynamics in a steel ladle

Wondrak, T.; Bruch, C.; Eckert, S.; Gardin, P.; Hackl, G.; Lachmund, H.; Bodo Lüngen, H.; Odenthal, H.-J.; Timmel, K.; Willers, B.

In metallurgy, gas is often injected into melts for mixing, degassing or refining. The knowledge of the two-phase flow behaviour is of utmost relevance for optimisation and process control. However, the measurement of the flow structure, the gas distribution and the characteristics of the bubbles is very challenging, because of the opaqueness and the high temperature of industrial relevant melts. Although numerical models have significantly improved recently, it is indispensable to validate the simulation results with experimental data. A new experimental facility has be designed and recently commissioned at Helmholtz-Zentrum Dresden - Rossendorf for systematic investigation of bubble plumes in liquid SnBn at 200 °C. The thermophysical properties of this alloy are very similar to those of steel. The experiment is a 1:5.25 model of an industrial 185 t ladle and consists of a cylindrical vessel with inner diameter of 600 mm, which is filled with 1.7 tons of SnBi. Gas can be injected at the bottom of the vessel at four different locations, which can be equipped with different plug types. Furthermore, low-pressure conditions for modelling VOD (Vacuum Oxygen Decarburization) application can be achieved by the use of a vacuum pump.
The gas distribution was measured by an array of 64 resistive probes with a spacing of 10 mm and a time resolution of 1 kHz. This technique allows also the determination of bubble properties like bubble speed and diameter. The velocity of the liquid was measured by Ultrasound Doppler Velocimetry. The paper provides a description of the new setup in detail and presents measurement results characterizing the bubbly flow for varying gas flow rates and different configurations for gas injection.

Keywords: liquid metal; two-phase flow; bubble measurement

  • Lecture (Conference) (Online presentation)
    9th International Conference on Modeling and Simulation of Metallurgical Processes in Steelmaking (STEELSIM 2021), 04.-7.10.2021, Wien, Österreich

Permalink: https://www.hzdr.de/publications/Publ-34034
Publ.-Id: 34034


Investigating the flow structure in two model slab casting moulds using contactless inductive flow tomography

Ratajczak, M.; Wondrak, T.; Glavinic, I.; Timmel, K.; Stefani, F.; Eckert, S.

The contactless inductive flow tomography (CIFT) allows for reconstructing the mean flow structure of liquid metals by measuring the flow induced perturbations of one or more applied magnetic fields, and subsequently inferring the flow field by solving a linear inverse problem. We will give an overview of the application of CIFT to two models of continuous casting available at Helmholtz-Zentrum Dresden – Rossendorf. These include a 1:8 cold model of a slab casting mould under the influence of an electromagnetic brake, and a 1:2 model of a slab mould operating at 250 °C.

Keywords: slab casting; flow measurement; contactless inductive flow tomography; electromagnetic brake

  • Contribution to proceedings
    10th European Conference on Continuous Casting (ECCC), 20.-22.10.2021, Bari, Italy
  • Lecture (Conference)
    10th European Conference on Continuous Casting (ECCC), 20.-22.10.2021, Bari, Italy

Permalink: https://www.hzdr.de/publications/Publ-34033
Publ.-Id: 34033


11C-Methionine Uptake in the Lactating Human Breast

Michler, E.; Hilliger, S.; Kopka, K.; Kotzerke, J.

A 33-year-old nursing mother who underwent resection of a glioblastoma of the right hemisphere was referred for a 11C-methionine PET/MR scan to exclude cancer recurrence. In whole-body PETimaging, a slight radiotracer uptake could be observed in themammary glands, reflecting lactation status. In this case report, we initially describe 11C-methionine uptake in the human breast and discuss any consequences arising from this special situation.

Keywords: 11C-methionine; lactating breast; PET

Permalink: https://www.hzdr.de/publications/Publ-34032
Publ.-Id: 34032


Local and Non-local Curvature-induced Chiral Effects in Nanomagnetism

Volkov, O.

The structural inversion symmetry plays an important role in low-dimensional nanomagnets, due to its strong influence on magnetic and electrical properties. It can lead to the appearance of chiral effects, such as the topological Hall effect [1], or to the formation of chiral noncollinear magnetic textures, as skyrmions [2] and chiral domain walls (DWs) [3]. These chiral structures are envisioned to be the key components for realizing novel concepts for magnonics [4], antiferromagnetic spintronics [5], spin-orbitronics [6], and oxitronics [7]. The main magnetic interaction being responsible for the stabilization of chiral magnetic textures is the intrinsic Dzyaloshinskii-Moriya interaction (DMI) [8,9]. It originate in certain magnetic crystals in which the unit cell lacks inversion symmetry, such as the gyrotropic magnetic crystals, or appear typically in ultrathin films or bilayers due to the inversion symmetry breaking on the film interface [3]. At present, tailoring of DMI is done by optimizing materials, either doping a bulk single crystal or adjusting interface properties of thin films and multilayers.

A viable alternative to the conventional material screening approach can be the exploration of the interplay between geometry and topology. This interplay is of fundamental interest throughout many disciplines in condensed matter physics, including thin layers of superconductors [10] and superfluids [11], nematic liquid crystals [12], cell membranes [13], semiconductors [14]. In the emergent field of curvilinear magnetism chiral effects are associated to the geometrically broken inversion symmetries [15]. Those appear in curvilinear architectures of even conventional materials. There are numerous exciting theoretical predictions of exchange- and magnetostatically-driven curvature effects, which do not rely on any specific modification of the intrinsic magnetic properties, but allow to create non-collinear magnetic textures in a controlled manner by tailoring local curvatures and shapes [16,17]. Until now the predicted chiral effects due to curvatures remained a neat theoretical abstraction.

Recently, we provided the very first experimental confirmation of the existence of the curvature-induced chiral interaction with exchange origin in a conventional soft ferromagnetic material. It is experimentally explored the theoretical predictions, that the magnetisation reversal of flat parabolic stripes shows a two step process [18,19]. At the first switching event, a domain wall pinned by the curvature induced exchange-driven DMI is expelled leading to a magnetisation state homogeneous along the parabola's long axis. Measuring the depinning field enables to quantify the effective exchange-driven DMI interaction constant. The magnitude of the effect can be tuned by the parabola's curvature. It is found that the strength of the exchange-induced DMI interaction for the experimentally realised geometries is remarkably strong, namely ~0.4 mJ/m2, compared the surface induced DMI. The presented study legitimates the predictive power of full-scale micromagnetic simulations to design the properties of ferromagnets through their geometry, thus stabilising chiral textures. We explore these curvilinear magnetic thin films for the realization of novel artificial magnetoelectric materials based on curvilinear helimagnets embedded in piezoelectric matrix [20], to enable the geometrical tuning of the magnetochirality in curvilinear 1D architectures [21], tailoring of magnetic states in flat nanospirals [22] and as components of shapeable magnetoelectronics for interactive wearables [23].

[1] N. Nagaosa, et al., Nature Nanotech. 8, 899 (2013)
[2] U. K. Rößler, et al., Nature 442, 797 (2006)
[3] A. Fert, et al., Nature Rev. Mat. 2, 17031 (2017)
[4] A. V. Chumak, et al., Nature Physics 11, 453 (2015)
[5] T. Jungwirth, et al., Nature Nanotech. 11, 231 (2016)
[6] I. M. Miron, et al., Nature 476, 189 (2011)
[7] V. Garcia, et al., Nature 460, 81 (2009)
[8] I. Dzyaloshinsky, J. Phys. Chem. Solids 4, 241 (1958).
[9] T. Moriya, Phys. Rev. Lett. 4, 228 (1960).
[10] J. Tempere, et al., Phys. Rev. B 79, 134516 (2009)
[11] H. Kuratsuji, Phys. Rev. E 85, 031150 (2012)
[12] T. Lopez-Leon, et al., Nature Physics 7, 391 (2011)
[13] H. T. McMahon, et al., Nature 438, 590 (2005)
[14] C. Ortix, Phys. Rev. B 91, 245412 (2015)
[15] Y. Gaididei, et al., Phys. Rev. Lett. 112, 257203 (2014)
[16] J. A. Otálora, et al., Phys. Rev. Lett. 117, 227203 (2016)
[17] V. P. Kravchuk, et al., Phys. Rev. Lett. 120, 067201 (2018)
[18] O. Volkov et al., PRL 123, 077201 (2019).
[19] O. Volkov et al., PSS-RRL 13, 1800309 (2019).
[20] O. Volkov et al., J. Phys. D: Appl. Phys. 52, 345001 (2019).
[21] O. Volkov et al., Scientific Reports 8, 866 (2018).
[22] M. Nord, et al., Small 1904738 (2019).
[23] J. Ge, et al., Nature Comm. 10, 4405 (2019).

Keywords: Curvilinear magnetism; Micromagnetism; Chiral effects

  • Invited lecture (Conferences) (Online presentation)
    2022 Joint MMM-INTERMAG, 10.-14.01.2022, New Orleans, LA / Online, USA

Permalink: https://www.hzdr.de/publications/Publ-34031
Publ.-Id: 34031


Data Publication: Structure-Based Design, Optimization and Development of [18F]LU13, a novel radioligand for CB2R Imaging in the Brain with PET

Moldovan, R.-P.; Gündel, D.; Deuther-Conrad, W.; Ueberham, L.; Kaur, S.; Otikova, E.; Teodoro, R.; Lai, T. H.; Clauß, O.; Scheunemann, M.; Bormans, G.; Kopka, K.; Bachmann, M.; Brust, P.

The cannabinoid receptor type 2 (CB2R) is an attractive target for diagnosis and therapy of neurodegenerative diseases and cancer. Recently, we reported a novel naphthyrid-2-one based positron-emission tomography (PET) radioligand for imaging of the CB2R in the brain ([18F]5). In this study we aimed at the development of a novel 18F-labeled CB2R radioligand with improved binding properties and metabolic stability. Starting from the structure of 5, we developed a novel series of fluorinated derivatives by modifying the substituents at the naphthyrid-2-one subunit. Compound 28 (LU13) was identified with the highest binding affinity and selectivity versus CB1R (CB2RKi = 0.6 nM; CB1RKi/CB2RKi > 1000) and was selected for radiolabeling with 18F and biological characterization. The radiofluorination was performed starting from the corresponding bromo-precursor (31) bearing a fully deuterated N-alkyl chain to protect against defluorination. The in vitro evaluation of [18F]LU13 proved the high binding affinity of the radioligand towards rat (rCB2RKD = 0.2 nM) and human (hCB2RKD = 1.1 nM) CB2R. Metabolism studies in mice revealed a metabolic stability at 30 min p.i. with fractions of parent compound of >80% in the brain and 90% in the spleen with only trace of defluorination products detected in plasma. PET imaging in a rat model of vector-based/related overexpression in the striatum revealed a high signal to background ratio, demonstrating the ability of [18F]LU13 to reach and selectively label the hCB2R in the brain. Thus, [18F]LU13 is a novel and highly promising PET radioligand for the imaging of up regulated CB2R expression under pathological conditions in the brain.

Keywords: cannabinoid receptor type 2; naphthyrid-2-one; binding affinity

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Permalink: https://www.hzdr.de/publications/Publ-34030
Publ.-Id: 34030


Extraordinary anisotropic magnetoresistance in CaMnO3/CaIrO3 heterostructures

Vagadia, M.; Sardar, S.; Tank, T.; Das, S.; Gunn, B.; Pandey, P.; Hübner, R.; Rodolakis, F.; Fabbris, G.; Choi, Y.; Haskel, D.; Frano, A.; Rana, D. S.

The realization of fourfold anisotropic magnetoresistance (AMR) in 3d-5d heterostructures has boosted major efforts in antiferromagnetic (AFM) spintronics. However, despite the potential of incorporating strong spinorbit coupling, only small AMR signals have been detected thus far, prompting a search for mechanisms to enhance the signal. In this paper, we demonstrate an extraordinarily elevated fourfold AMR of 70% realized in CaMnO3/CaIrO3 thin film superlattices.We find that the biaxial magnetic anisotropy and the spin-flop transition in a nearly Mott insulating phase form a potent combination, each contributing one order of magnitude to the total signal. Dynamics between these phenomena capture a subtle interaction of pseudospin coupling with the lattice and external magnetic field, an emergent phenomenon creating opportunities to harness its potential in AFM spintronics.

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Permalink: https://www.hzdr.de/publications/Publ-34027
Publ.-Id: 34027


Initial observations of the femtosecond timing jitter at the European XFEL

Kirkwood, H. J.; Letrun, R.; Tanikawa, T.; Liu, J.; Nakatsutsumi, M.; Emons, M.; Jezynski, T.; Palmer, G.; Lederer, M.; Bean, R.; Buck, J.; Di Dio Cafiso, S. D.; Graceffa, R.; Grünert, J.; Göde, S.; Höppner, H.; Kim, Y.; Konopkova, Z.; Mills, G.; Makita, M.; Pelka, A.; Preston, T. R.; Sikorski, M.; Takem, C. M. S.; Giewekemeyer, K.; Chollet, M.; Vagovic, P.; Chapman, H. N.; Mancuso, A. P.; Sato, T.

Intense, ultrashort, and high-repetition-rate X-ray pulses, combined with a femtosecond optical laser, allow pump-probe experiments with fast data acquisition and femtosecond time resolution. However, the relative timing of the X-ray pulses and the optical laser pulses can be controlled only to a level of the intrinsic error of the instrument which, without characterization, limits the time resolution of experiments. This limitation inevitably calls for a precise determination of the relative arrival time, which can be used after measurement for sorting and tagging the experimental data to a much finer resolution than it can be controlled to. The observed root-mean-square timing jitter between the X-ray and the optical laser at the SPB/SFX instrument at European XFEL was 308\&\#x00A0;fs. This first measurement of timing jitter at the European XFEL provides an important step in realizing ultrafast experiments at this novel X-ray source. A method for determining the change in the complex refractive index of samples is also presented.

Keywords: Electric fields; Femtosecond lasers; Free electron lasers; Refractive index; X ray lasers

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Permalink: https://www.hzdr.de/publications/Publ-34026
Publ.-Id: 34026


A Truly Spatial Random Forests Algorithm for Geoscience Data Analysis and Modelling

Talebi, H.; Peeters, L. J. M.; Otto, A.; Tolosana Delgado, R.

Spatial data mining helps to find hidden but potentially informative patterns from large and high-dimensional geoscience data. Non-spatial learners generally look at the observations based on their relationships in the feature space, which means that they cannot consider spatial relationships between regionalised variables. This study introduces a novel spatial random forests technique based on higher-order spatial statistics for analysis and modelling of spatial data. Unlike the classical random forests algorithm that uses pixelwise spectral information as predictors, the proposed spatial random forests algorithm uses the local spatial-spectral information (i.e., vectorised spatial patterns) to learn intrinsic heterogeneity, spatial dependencies, and complex spatial patterns. Algorithms for supervised (i.e., regression and classification) and unsupervised (i.e., dimension reduction and clustering) learning are presented. Approaches to deal with big data, multi-resolution data, and missing values are discussed. The superior performance and usefulness of the proposed algorithm over the classical random forests method are illustrated via synthetic and real cases, where the remotely sensed geophysical covariates in North West Minerals Province of Queensland, Australia, are used as input spatial data for geology mapping, geochemical prediction, and process discovery analysis

Keywords: Geostatistical learning; Higher-order spatial statistics; Random forests; Spatial correlation; Spatial data

Permalink: https://www.hzdr.de/publications/Publ-34024
Publ.-Id: 34024


Incommensurate two-dimensional checkerboard charge density wave in the low-dimensional superconductor Ta4Pd3Te16

Zhenzhong, S.; Kuhn, S. J.; Flicker, F.; Helm, T.; Lee, J.; Steinhardt, W.; Dissanayake, S.; Graf, D.; Ruff, J.; Fabbris, G.; Haskel, D.; Haravifard, S.

We report the observation of a two-dimensional (2D) checkerboard charge density wave (CDW) in the low-dimensional superconductor Ta4Pd3Te16. By determining its CDW properties across the temperature-pressure (T−P) phase diagram and comparing with prototypical CDW materials, we conclude that Ta4Pd3Te16 features (a) an incommensurate CDW with a mixed character of dimensions [quasi-1D (Q1D) considering its needlelike shape along the b axis, Q2D as the CDW has checkerboard wave vectors, and 3D because of CDW projections along all three axes], and (b) one of the weakest CDWs compared to its superconductivity (SC), i.e., enhanced SC with respect to CDW, suggesting an interesting interplay of the two orders.

Permalink: https://www.hzdr.de/publications/Publ-34021
Publ.-Id: 34021


Relativistically transparent magnetic filaments: scaling laws, initial results and prospects for strong-field QED studies

Rinderknecht, H. G.; Wang, T.; Laso García, A.; Bruhaug, G.; Wei, M. S.; Quevedo, H. J.; Ditmire, T.; Williams, J.; Haid, A.; Doria, D.; Spohr, K. M.; Toncian, T.; Arefiev, A.

Relativistic transparency enables volumetric laser interaction with overdense plasmas and direct laser acceleration of electrons to relativistic velocities. The dense electron current generates a magnetic filament with field strength of the order of the laser amplitude (>10⁵ T). The magnetic filament traps the electrons radially, enabling efficient acceleration and conversion of laser energy into MeV photons by electron oscillations in the filament. The use of microstructured targets stabilizes the hosing instabilities associated with relativistically transparent interactions, resulting in robust and repeatable production of this phenomenon. Analytical scaling laws are derived to describe the radiated photon spectrum and energy from the magnetic filament phenomenon in terms of the laser intensity, focal radius, pulse duration, and the plasma density. These scaling laws are compared to 3D particle-in-cell (PIC) simulations, demonstrating agreement over two regimes of focal radius. Preliminary experiments to study this phenomenon at moderate intensity (a₀ ∼ 30) were performed on the Texas Petawatt Laser. Experimental signatures of the magnetic filament phenomenon are observed in the electron and photon spectra recorded in a subset of these experiments that is consistent with the experimental design, analytical scaling and 3D PIC simulations. Implications for future experimental campaigns are discussed.

Keywords: relativistic transparency; laser-plasma interactions; strong-field physics

Permalink: https://www.hzdr.de/publications/Publ-34020
Publ.-Id: 34020


Trajectory-dependent electronic excitations at keV ion energies

Lohmann, S.; Holeňák, R.; Primetzhofer, D.

We present experiments directly demonstrating the significance of charge-state dynamics in close collisions at ion velocities below the Bohr velocity resulting in a drastic trajectory dependence of the specific energy loss.
Experiments were performed with the time-of-flight medium energy ion scattering set-up at Uppsala University [1]. In our 3D-transmission approach [2], pulsed beams of singly charged ions are transmitted through self-supporting Si(100) nanomembranes and detected behind the sample. We record ion energy together with the angular distributions of deflected particles and can additionally insert a deflector to measure exit charge states [3].
We specifically studied the difference in energy loss between channelled (ΔEch) and random trajectories (ΔEr) for ions with masses ranging from 1 (protons) to 40 u (Ar+) as shown in Fig. 1 [4,5]. For protons, the observed effect can be explained with increasing contributions of core-electron excitations in close collisions only attainable in random geometry. For He and heavier ions we observe a reverse trend – a decrease of the ratio ΔEch/ ΔEr with decreasing ion velocity. Due to the inefficiency of core-electron excitations at these velocities, we explain this behaviour by contributions of collision-induced charge-exchange events along random trajectories. The resulting higher mean charge state leads to higher electronic stopping along random trajectories. For heavier ions, local losses due to electron promotion, also including several electrons, are expected to contribute strongly to the energy deposition in random geometry. By studying the trajectory dependence of the statistical distribution of electronic excitations (electronic energy straggling), we present evidence that for heavier ions, individual events with large energy transfer indeed significantly contribute to the energy loss. Finally, we show that our experimental approach leads to results that can serve to benchmark dynamic theories such as time-dependent density functional theory [5].

References
[1] M. A. Sortica et al., Nucl. Instrum. Methods Phys. Res. B 463 (2020) 16-20.
[2] R. Holeňák, S. Lohmann and D. Primetzhofer, Ultramicroscopy 217 (2020) 113051.
[3] R. Holeňák et al., Vacuum 185 (2021) 109988.
[4] S. Lohmann and D. Primetzhofer, Phys. Rev. Lett. 124 (2020) 096601.
[5] S. Lohmann, R. Holeňák and D. Primetzhofer, Phys. Rev. A 102 (2020) 062803.

  • Invited lecture (Conferences) (Online presentation)
    25th International Conference on Ion Beam Analysis & 17th International Conference on Particle Induce X-ray Emission & International Conference on Secondary Ion Mass Spectrometry, 11.-15.10.2021, Online, Online

Permalink: https://www.hzdr.de/publications/Publ-34019
Publ.-Id: 34019


Bioleaching of metals from mine waste by acidophilic consortium

Opara, C.

An acidophilic consortium leached over 70% of the total Zn, As, Co and Cd contents of a tailing and waste rock samples obtained from Neves Corvo mine, Portugal. Also, about 20 and 50 % of the total Cu and Mn contents of the sulfidic mine wastes were also leached by the consortium.

Keywords: bioleaching; tailing; waste rock; acidophilic consortium

  • Lecture (others) (Online presentation)
    SULTAN Network Wide Event 5, 17.-19.02.2021, Clausthal, Germany

Permalink: https://www.hzdr.de/publications/Publ-34018
Publ.-Id: 34018


Microwave-assisted bioleaching of metals from mine waste

Opara, C. B.

The bioleaching of metals (Pb, Ag and In) by marine sulfur-oxidising bacteria was improved after microwave roasting of a waste rock sample at 400 and/or 500°C. The bioleaching of Pb, Ag and In was increased from 20, 6 and 0 % (before microwave roasting) to 63, 37 and 27 % after microwave roasting.

Keywords: bioleaching; microwave roasting; marine sulfur-oxidising bacteria

  • Lecture (others)
    SULTAN Network Wide Event 6, 30.08.-03.09.2021, University of OULU, Finland

Permalink: https://www.hzdr.de/publications/Publ-34017
Publ.-Id: 34017


An Innovative Bioleaching Approach for the Extraction of Valuable and Hazardous Metals from Mining Waste

Opara, C. B.

The global demand for various metals has greatly increased over the past few years and this demand is envisaged to double over the next coming decades. The extractive waste residue (tailings) by the EU mining industries is a large waste stream and could constitute various environmental hazards such as acid mine drainage, especially when poorly managed. Reprocessing of these tailings could be a significant source of valuable metals and could alleviate environmental risks. This calls for a cost-effective metal mining technology with minimal damaging effect to the environment. We hereby propose the use of (halo)alkaliphilic and/or marine sulfur-oxidizing bacteria that live at neutral to alkaline conditions for the bioleaching of elements from these tailings. This will prevent the acidification of the environment, which is the case when bioleaching with acidophilic bacteria. In addition, this bioleaching approach which could be applicable in seawater is beneficial as fresh water could be saved.

Keywords: biomining; extractive waste residue; sulfur-oxidizing bacteria

  • Lecture (Conference) (Online presentation)
    10th International Symposium on Biomining (Biomining '21), 07.-10.06.2021, Falmouth, United Kingdom

Permalink: https://www.hzdr.de/publications/Publ-34015
Publ.-Id: 34015


An Innovative bioleaching Approach for the Extraction of Valuable and Hazardous Elements from Mining Waste

Opara, C.

The use of microorganisms and their products for the extraction of metals from low grade ores has proven overtime to be more economically viable than other extractive metallurgical processes such as pyrometallurgy. However, the most extensively studied microorganisms for bioleaching are the acidophilic Sulfur and/or Iron-oxidizing chemolithotrophs that are able to catalyze mineral dissolution at low pH. The use of acidophilic bacteria for bioleaching leads to the acidification of the environment as these activities are usually performed at pH ≤ 2. This could have a negative impact on the environment. We hereby propose the use of (halo)alkaliphilic and/or marine sulphur-oxidising microorganisms that live at less acidic, neutral or alkaline conditions for the bioleaching of metals from mining waste. This will prevent the acidification of the environment and save fresh water, as this bioleaching approach could be applicable in seawater. Bioleaching results with Thioclava electrotropha and Thioclava pacifica autotrophs seem promising, as up to 30% Co and 10% Cu, Pb, Zn, Cd, As, K and Mn were solubilised from a fresh waste rock sample. To optimize the bioleaching process, the interaction of these microorganisms with minerals will be studied. The tailing residues cleaned via this approach will be analyzed for subsequent valorization into various circular-economy applications such as inorganic polymers, green cements and ceramics.

Keywords: bioleaching; mine waste; sulfur-oxidizing bacteria

  • Open Access Logo Lecture (Conference) (Online presentation)
    8th International Conference on Microbial Communication for Young Scientists, 29.-31.03.2021, Jena, Germany

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Permalink: https://www.hzdr.de/publications/Publ-34014
Publ.-Id: 34014


Exploiting Isospin Symmetry to Study the Role of Isomers in Stellar Environments

Hallam, S.; Lotay, G.; Gade, A.; Doherty, D. T.; Belarge, J.; Bender, P. C.; Brown, B. A.; Browne, J.; Catford, W. N.; Elman, B.; Estradé, A.; Hall, M. R.; Longfellow, B.; Lunderberg, E.; Montes, F.; Moukaddam, M.; O’Malley, P.; Ong, W.-J.; Schatz, H.; Seweryniak, D.; Schmidt, K.; Timofeyuk, N. K.; Weisshaar, D.; Zegers, R. G. T.

Proton capture on the excited isomeric state of 26Al strongly influences the abundance of 26Mg ejected in explosive astronomical events and, as such, plays a critical role in determining the initial content of radiogenic 26Al in presolar grains. This reaction also affects the temperature range for thermal equilibrium between the ground and isomeric levels. We present a novel technique, which exploits the isospin symmetry of the nuclear force, to address the long-standing challenge of determining proton-capture rates on excited nuclear levels. Such a technique has in-built tests that strongly support its veracity and, for the first time, we have experimentally constrained the strengths of resonances that dominate the astrophysical 26mAl(p,γ)27Si reaction. These constraints demonstrate that the rate is at least a factor ∼8 lower than previously expected, indicating an increase in the stellar production of 26Mg and a possible need to reinvestigate sensitivity studies involving the thermal equilibration of 26Al.

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Permalink: https://www.hzdr.de/publications/Publ-34013
Publ.-Id: 34013


SiPM readout for NeuLAND - status report 2021

Hensel, T.; Weinberger, D.; Bemmerer, D.; R3B, Collaboration

Statusreport SiPM readout for NeuLAND (saturation effects, dark rate and time resolution measurements)

Keywords: SiPM; NeuLAND; saturation

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  • Lecture (Conference) (Online presentation)
    R3B Collaboration Meeting, 13.12.2021, Darmstadt, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-34012
Publ.-Id: 34012


Patentschrift DE 10 2020 120 788 B3 2021.12.09: MULTIPIXEL-PHOTODETEKTOR MIT AVALANCHE-PHOTODIODEN, STRAHLUNGSDETEKTOR UND POSITRONEN-EMISSIONS-TOMOGRAPH

Weinberger, D.

Ein Multipixel-Photodetektor weist elektrisch parallel geschaltete erste Avalanche-Photodioden mit jeweils einer Lichteintrittsfläche und elektrisch parallel geschaltete zweite Avalanche-Photodioden mit jeweils einer Lichteintrittsfläche auf. Die Lichteintrittsfläche jeder ersten Avalanche-Photodiode ist gleich oder größer einer Referenzfläche. Die Lichteintrittsfläche jeder zweiten Avalanche-Photodiode ist kleiner als die Referenzfläche. Die Lichteintrittsflächen der ersten und zweiten Avalanche-Photodioden bilden Teilflächen eines Belichtungsfeldes des Multipixel-Photodetektors.

Keywords: Multipixel-Photodetektor; Avalanche-Photodioden

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  • Patent
    DE: 10 2020 120 788.3

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Permalink: https://www.hzdr.de/publications/Publ-34011
Publ.-Id: 34011


Magnetochiral effect of phonons

Zherlitsyn, S.

es hat keine aussagefähiges Abstract vorgelegen

  • Invited lecture (Conferences) (Online presentation)
    II International Advanced Study Conference Condensed Matter & Low Temperature Physics 2021, 06.-12.06.2021, Kharkiv, Ukraine

Permalink: https://www.hzdr.de/publications/Publ-34010
Publ.-Id: 34010


Quantum Magnets from the perspective of Electron Spin Resonance Spectroscopy

Bhaskaran, L.

es hat keine aussagefähiges Abstract vorgelegen

  • Invited lecture (Conferences) (Online presentation)
    Grete-Herrmann Network (GHN), 07.12.2021, Würzburg, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-34009
Publ.-Id: 34009


Annual Report 2021 - Institute of Ion Beam Physics and Materials Research

Faßbender, J.; Helm, M.; Zahn, M.; Zahn, P.

The year 2021 was still overshadowed by waves of the COVID-19 pandemic, although the arrival of efficient vaccinations together with the experience of the preceding year gave us a certain routine in handling the situation. By now the execution of meetings in an online mode using zoom and similar video conference systems has been recognized as actually being useful in certain situations, e.g. instead of flying across Europe to attend a three-hours meeting, but also to be able to attend seminars of distinguished scientists which otherwise would not be easily accessible.
The scientific productivity of the institute has remained on a very high level, counting 190 publications with an unprecedented average impact factor of 8.0. Six outstanding and representative publications are reprinted in this Annual Report. 16 new third-party projects were granted, among them 7 DFG projects, but very remarkably also an EU funded project on nonlinear magnons for reservoir computing with industrial participation of Infineon Technologies Dresden and GlobalFoundries Dresden coordinated by Kathrin Schultheiß of our Institute.
The scientific success was also reflected in two HZDR prizes awarded to the members of the Institute: Dr. Katrin Schultheiß received the HZDR Forschungspreis for her work on “Nonlinear magnonics as basis for a spin based neuromorphic computing architecture”, and Dr. Toni Hache was awarded the Doktorandenpreis for his thesis entitled “Frequency control of auto-oscillations of the magnetization in spin Hall nano-oscillators”. Our highly successful theoretician Dr. Arkady Krasheninnikov was quoted as Highly Cited Researcher 2021 by Clarivate.
The new 1-MV facility for accelerator mass spectrometry (AMS) has been ordered from NEC (National Electrostatics Corporation). Design of a dedicated building to house the accelerator, the SIMS and including additional chemistry laboratories for enhanced sample preparation capabilities has started and construction is planned to be finished by mid 2023, when the majority of the AMS components are scheduled for delivery.
In the course of developing a strategy for the HZDR - HZDR 2030+ Moving Research to the NEXT Level for the NEXT Gens - six research focus areas for our institute were identified.
Concerning personalia, it should be mentioned that the long-time head of the spectroscopy department PD Dr. Harald Schneider went into retirement. His successor is Dr. Stephan Winnerl, who has been a key scientist in this department already for two decades. In addition, PD Dr. Sebastian Fähler was hired in the magnetism department who transferred several third-party projects with the associated PhD students to the Institute and strengthens our ties to the High Magnetic Field Laboratory, but also to the Institute of Fluid Dynamics.
Finally, we would like to cordially thank all partners, friends, and organizations who supported our progress in 2021. First and foremost we thank the Executive Board of the Helmholtz-Zentrum Dresden-Rossendorf, the Minister of Science and Arts of the Free State of Saxony, and the Ministers of Education and Research, and of Economic Affairs and Climate Action of the Federal Government of Germany. Many partners from universities, industry and research institutes all around the world contributed essentially, and play a crucial role for the further development of the institute. Last but not least, the directors would like to thank all members of our institute for their efforts in these very special times and excellent contributions in 2021.

Related publications

  • Open Access Logo Wissenschaftlich-Technische Berichte / Helmholtz-Zentrum Dresden-Rossendorf; HZDR-118 2022
    ISSN: 2191-8708, eISSN: 2191-8716

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Permalink: https://www.hzdr.de/publications/Publ-34008
Publ.-Id: 34008


Isobar separation with cooled ions and laser light for compact AMS facilities

Lachner, J.; Findeisen, S.; Golser, R.; Kern, M.; Marchhart, O.; Martschini, M.; Wallner, A.; Wieser, A.

Ion-Laser InterAction Mass Spectrometry (ILIAMS) slows down anions to thermal kinetic energies in a radiofrequency quadrupole (RFQ) filled with He buffer gas. Laser light (e.g. 532 nm) is overlapped with the
decelerated anions to separate isobars via photodetachment.
Here, we present two applications of ILIAMS at the 3MV Vienna Environmental Research Accelerator (VERA): 26Al is an established AMS nuclide but its detection can be improved using AlO−, which is formed more likely than the customarily applied Al−. ILIAMS suppresses the isobar 26Mg by neutralization of MgO− and overcomes the disadvantage of AlO− compared to Al−, where Mg− is not extracted from the ion source. This enhances the sensitivity of 26Al detection and the prolific AlO− beam can be used at facilities with terminal voltages
<10 MV. 135,137Cs measurements are presented as an example of highly sensitive detection of novel AMS nuclides. In this case, we use 135,137CsF2− anions and ILIAMS suppresses the isobaric 135,137BaF− .
We furthermore present a new design of a modular ion cooler with multiple RFQ sections. With more control of the ion energy during their passage through the RFQ we want to improve the transport efficiency for molecular anions. This ion cooler will be integrated in a new 1MV AMS facility at Dresden in 2023.

Related publications

  • Open Access Logo Invited lecture (Conferences) (Online presentation)
    DPG Frühjahrstagung 2022 Erlangen, 14.-18.03.2022, Erlangen, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-34007
Publ.-Id: 34007


Late Pleistocene glacial advances, equilibrium-line altitude changes and paleoclimate in the Jakupica Mt. (North Macedonia)

Ruszkiczay-Rüdiger, Z.; Kern, Z.; Temovski, M.; Madarász, B.; Milevski, I.; Lachner, J.; Steier, P.

In the Jakupica Mt. (North Macedonia, Central Balkan Peninsula; ~41.7° N, ~21.4 E; maximum elevation: 2540 m asl) a large plateau glacier was reconstructed. The lowest mapped moraines in the northeastern valleys are at elevations of 1490-1720 m asl and suggest the former existence of glacier tongues of ~3 km length. The maximum ice extent and five deglaciation phases were reconstructed. The equilibrium line altitude (ELA) of the most extended glacial phase is 2073+37/-25 m asl. The 10Be Cosmic Ray Exposure (CRE) age (n=8) of this phase was estimated at 19.3+1.7/-1.3 ka, conformable with the LGM similarly to the nearby Jablanica Mt [1]. CRE ages from the next moraine generation placed the first phase of deglaciation to 18.2+1.0/-3.0 ka (n=8). The samples from the moraine of the penultimate deglaciation phase (n=5) provided CRE ages with large scatter and
biased towards old ages, which is probably the result of inherited cosmogenic nuclide concentrations within the rock [2, 3], as it was suggested in the cirques of the Retezat Mt. [4].
Glacio-climatological modelling was performed under constrains of geomorphological evidence in order to make paleoclimatological inferences. The degree-day model was used to calculate the amount of accumulation required to sustain the glaciological equilibrium assuming a certain temperature drop at the ELA for the most extended stage.
If the LGM mean annual temperature and the increased annual temperature range suggested by pollen-based paleoclimate reconstructions [5] are placed into the glaciological model the estimated annual total melt at the LGM ELA implies much wetter conditions compared to the current climate. This is in contrast with the regional LGM annual precipitation reconstructions of the same dataset, which suggests ~25% decrease in the Jakupica Mt. Alternatively, the model can be constrained with the current annual temperature range and the regional estimates of LGM temperature drop at 6-7 °C. This suggests 1.3 to 1.8 times more simulated precipitation than
today.
These results support paleoclimate models, which predict increased precipitation in this region and suggest that in the Central Balkan region either the precipitation or the annual temperature amplitude (or both) are inaccurate in the pollen-based paleoclimate reconstruction database.

Funding: NKFIH FK124807; GINOP-2.3.2-15-2016-00009; RADIATE 19001688-ST.
[1] Ruszkiczay-Rüdiger et al. 2020. Geomorphology 351: 106985
[2] Ruszkiczay-Rüdiger et al. 2021. GRA, EGU21-4573
[3] Ruszkiczay-Rüdiger et al. 2021. vDEUQUA2021, Book of Abstracts, DOI: 10.5281/zenodo.5526214
[4] Ruszkiczay-Rüdiger et al. 2021. Geomorphology, 107719.
[5] Bartlein, et al. 2011. Clim. Dyn. 37, 775–802.

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Permalink: https://www.hzdr.de/publications/Publ-34006
Publ.-Id: 34006


Status of the Pulsed-Magnet Program at the Dresden High Field Magnetic Laboratory

Zherlitsyn, S.

es hat keine aussagefähiges Abstract vorgelegen

  • Invited lecture (Conferences) (Online presentation)
    MT27, 27th International Conference on Magnet Technology, 15.-19.11.2021, Fukuoka, Japan

Permalink: https://www.hzdr.de/publications/Publ-34005
Publ.-Id: 34005


Dominance of gamma-gamma electron-positron pair creation in a plasma driven by high-intensity lasers

He, Y.; Blackburn, T.; Toncian, Toma; Arefiev, A.

Creation of electrons and positrons from light alone is a basic prediction of quantum electrodynamics, but yet to be observed. Our simulations show that the required conditions are achievable using a high-intensity two-beam laser facility and an advanced target design. Dual laser irradiation of a structured target produces high-density gamma rays that then create > 10(8) positrons at intensities of 2 x 10(22) Wcm(-2). The unique feature of this setup is that the pair creation is primarily driven by the linear Breit-Wheeler process (gamma gamma -> e(+)e(-)), which dominates over the nonlinear Breit-Wheeler and Bethe-Heitler processes. The favorable scaling with laser intensity of the linear process prompts reconsideration of its neglect in simulation studies and also permits positron jet formation at experimentally feasible intensities. Simulations show that the positrons, confined by a quasistatic plasma magnetic field, may be accelerated by the lasers to energies >200 MeV.

Keywords: PHOTON-EMISSION;PHYSICS;LIGHT;PARTICLE;SCOLLISION;CASCADES;FIELD

Permalink: https://www.hzdr.de/publications/Publ-34004
Publ.-Id: 34004


Magnetostriction measurements in Dresden high magnetic field lab

Miyata, A.

es hat keine aussagefähiges Abstract vorgelegen

  • Invited lecture (Conferences) (Online presentation)
    FBG meeting, 22.02.2021, Tokyo, Japan

Permalink: https://www.hzdr.de/publications/Publ-34003
Publ.-Id: 34003


Comparison of Contactless Inductive Flow Tomography with Ultrasound-Doppler Velocimetry in a large Rayleigh-Bénard Convection Cell

Sieger, M.; Mitra, R.; Schindler, F.; Vogt, T.; Stefani, F.; Eckert, S.; Wondrak, T.

Contactless inductive flow tomography (CIFT) can reconstruct the global 3D flow field in liquid metals. The technique is based on measuring very small magnetic fields induced by currents in the conducting liquid arising from the fluid motion under the influence of two primary excitation fields and solving the according linear inverse problem [1]. We present experimental results of CIFT measurements on a large cylindrical vessel with a height of 640 mm and a diameter of 320 mm, i.e. aspect ratio 0.5, filled with the eutectic alloy GaInSn. The liquid metal is heated from the bottom and cooled from the top, i.e. a so-called Rayleigh-Bénard (RB) convection cell. The temperature gradient drives a complex flow, that varies spatially and temporally [2-5].
The experimental set-up includes a number of Fluxgate sensors for highly sensitive measurements of the induced magnetic field in the order of 10 nT [6] as well as Ultrasound-Doppler velocimetry probes, that directly measure the velocity of the flow along their line-of-sight. Our preliminary measurements used only the excitation field in vertical direction, yet show a very high agreement of the time-dependent velocity profiles measured by UDV and the according CIFT data, projected onto the line-of-sight of the UDV sensors.

Acknowledgement
This work was supported by the German Research Foundation (DFG) under project no. 374994652. T.V. and F.S. also thank the DFG for support under the grant VO 2331/1.

REFERENCES
[1] Stefani F., Gundrum T., Gerbeth G., Physical Review E 70: 056306. 2004.
[2] Akashi M. et al., J. Fluid Mech. 932 (2022).
[3] Zürner T. et al., J. Fluid Mech. 876 (2019).
[4] Vogt T. et al., PNAS 115 (2018).
[5] Mitra R. et al., Magnetohydrodynamics, vol. 58 (2022) [accepted for publication].
[6] Sieger M. et al., Magnetohydrodynamics, vol. 58 (2022) [accepted for publication].

Keywords: contactless inductive flow tomography; liquid metal flow; Rayleigh-Bénard convection; Ultrasound-Doppler velocimetry

  • Lecture (Conference)
    12th pamir International Conference on Fundamental and Applied MHD, 04.-08.07.2022, Krakow, Poland
  • Contribution to proceedings
    12th pamir International Conference on Fundamental and Applied MHD, 04.-08.07.2022, Krakow, Poland
    Proceedings of the 12th pamir International Conference on Fundamental and Applied MHD

Permalink: https://www.hzdr.de/publications/Publ-34002
Publ.-Id: 34002


Pressure-tuned magnetic interactions in a triangular-lattice quantum antiferromagnet

Zvyagin, S.

es hat kein aussagefähiges Abstract vorgelegen

  • Invited lecture (Conferences) (Online presentation)
    II International Advanced Study Conference "Condensed Matter and Low Temperature Physics 2021" (CM and LTP 2021), 06.-12.06.2021, Kharkov, Ukraine

Permalink: https://www.hzdr.de/publications/Publ-34001
Publ.-Id: 34001


Fractionation of metal(loid)s in three European mine wastes by sequential extraction

Opara, C. B.; Kutschke, S.; Pollmann, K.

Mine waste can constitute environmental hazards, especially when poorly managed. Environmental assessment is essential for estimating potential threats and optimizing mine waste management. This study evaluated a potential environmental risk of sulfidic mine waste samples originating from the Neves Corvo Mine, Portugal and the closed Freiberg mining district, Germany. Metal(loid)s in the waste samples were partitioned into seven operationally defined fractions using the Zeien and Brummer sequential extraction scheme. Results showed similar partitioning patterns for the elements in the waste rock and tailing samples from Neves Corvo Mine; most metal(loid)s showed lower mobility as they were mainly residual-bound. On the contrary, the Freiberg tailing had considerably elevated (24-37%) mobile fractions of Zn, Co, Cd and Mn. The majority of Fe (83-96%) in all samples was retained in the residual fractions, while Ca was highly mobile. Overall, Pb was the most mobile toxic element in the three samples. A large portion of Pb (32-57%) was predominantly found in the most mobilizable fractions of the studied waste samples. This study revealed that the three mine wastes have a contamination potential for Pb, which can be easily released into the environment from these wastes.

Keywords: sulfidic mine waste; metal(loid) fractionation; metal(loid) mobility; sequential leaching/extraction; environmental risk; contamination

Permalink: https://www.hzdr.de/publications/Publ-34000
Publ.-Id: 34000


EANM Position on the In-House Preparation of Radiopharmaceuticals

Hendrikse, H.; Kiß, O.; Kunikowska, J.; Wadsak, W.; Decristoforo, C.; Patt, M.

The daily clinical practice in Nuclear Medicine makes use of radiopharmaceuticals that either are obtained from
external commercial suppliers or prepared in-house for immediate use. The latter are usually non-commercial
preparations that represent the major source of radiopharmaceuticals for essential routine Nuclear Medicine
practices for both diagnostic and therapeutic applications. According to European legislation, namely directive
2001/83/EC, radiopharmaceuticals that are commercially distributed must have a marketing authorization (MA)
to be placed on the market. The availability of this type of finished radiopharmaceutical products with MA ready
to use is limited due to different reasons: one is the very short half-life or shelf life, which limits the shipment of
these radiopharmaceuticals from external sources. In addition, the market potential for radiopharmaceuticals that
are used in rare clinical indications is limited to be financially attractive for pharmaceutical industry, and therefore
the number of MA applications for radiopharmaceuticals is concise.
However, the development of innovative radiopharmaceuticals usually takes place in radiopharmacies, research
centres or nuclear medicine laboratories. Practically all recent major clinical breakthroughs in Nuclear Medicine
over the last decade, exemplified by the success of theranostics with Somatostatin analogs and prostate cancer
applications, were based on the use of in-house preparations of these innovative products. In case a new
radiopharmaceutical has both the technical (half-life) and clinical potential to be produced and distributed
commercially, these new radiopharmaceuticals more frequently make their way to pharmaceutical companies that
take over from academia and provide funding for further clinical trials besides phase 0 / phase I.
European legislation treats radiopharmaceuticals used in the preparation process of a radiopharmaceutical different
than other, i.e., non-radioactive pharmaceuticals, by requiring a marketing authorization not only for ready to use
radiopharmaceuticals that are to be placed on the market but as well for starting materials such as radionuclide
generators, radionuclide precursors and kits. To avoid misunderstanding, we shall refer throughout the remainder
of this document to the term “licensed” for starting materials with a MA.
This document describes the EANM commitment and support to the non-commercial in-house preparation of
radiopharmaceuticals for direct use in compliance with European and national regulations, including the
“compounding” using licensed starting materials (with MA) such as kits, radionuclide generators or radionuclide
precursors, as well as the preparation of diagnostic (PET and SPECT) and therapeutic radiopharmaceuticals using
more complex methods and usually unlicensed starting materials (without MA). Starting point for
recommendations have been laid down in the guidelines as described in the current Good Radiopharmaceutical
Practice (cGRPP).

Keywords: Radiopharmaceuticals; in-house preparation; regulation; EANM

  • Open Access Logo European Journal of Nuclear Medicine and Molecular Imaging 49(2022)4, 1095-1098
    Online First (2022) DOI: 10.1007/s00259-022-05694-z

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Permalink: https://www.hzdr.de/publications/Publ-33999
Publ.-Id: 33999


Thermodynamics of ionic materials (AFLOW-CCE)

Friedrich, R.

Autonomous computational frameworks such as AFLOW are generating large databases that
power materials discovery workflows. The AFLOW.org repository is the largest of its kind,
containing more than 3 million compounds each characterized by 180+ different properties. The
data has been employed for the discovery of two magnets – the first discovered by computational
approaches – and six new high-entropy, high-hardness metal carbides. Join us for an online weeklong
hands-on workshop on AFLOW. Topics covered include database structure and generation,
structure prototypes and crystal symmetry, thermal and elastic properties analysis, thermodynamic
stability analysis, and integration of machine learning models for property prediction and
descriptor development.

Related publications

  • Invited lecture (Conferences) (Online presentation)
    AFLOW School for Materials Discovery 2021, 06.-10.09.2021, Online, Online

Permalink: https://www.hzdr.de/publications/Publ-33998
Publ.-Id: 33998


Enabling materials design of ionic systems with automated corrections: AFLOW-CCE

Friedrich, R.; Esters, M.; Oses, C.; Ki, S.; Brenner, M. J.; Hicks, D.; Mehl, M. J.; Ghorbani-Asl, M.; Krasheninnikov, A.; Toher, C.; Curtarolo, S.

Materials databases such as AFLOW [1] leverage ab initio calculations
for autonomous materials design. The predictive power critically relies
on accurate formation enthalpies - quantifying the thermodynamic
stability of a system. For ionic materials such as oxides and nitrides,
standard DFT leads to errors of several hundred meV/atom [2,3].
We have recently developed the "coordination corrected enthalpies"
(CCE) method yielding highly accurate room temperature formation
enthalpies with mean absolute errors down to 27 meV/atom [3]. Here,
we introduce AFLOW-CCE [4]: a tool where users can input a structure
file and receive the CCE corrections, or even the CCE formation
enthalpies if pre-calculated LDA, PBE or SCAN values are provided.
The results can be used for the design of e.g. 2D materials.
[1] S. Curtarolo et al., Comput. Mater. Sci. 58, 218 (2012).
[2] V. Stevanović et al., Phys. Rev. B 85, 115104 (2012).
[3] R. Friedrich et al., npj Comput. Mater. 5, 59 (2019).
[4] R. Friedrich et al., Phys. Rev. Mater. 5, 043803 (2021).

Related publications

  • Lecture (Conference) (Online presentation)
    DPG-Frühjahrstagung SKM 2021, 27.09.-01.10.2021, Online, Online

Permalink: https://www.hzdr.de/publications/Publ-33997
Publ.-Id: 33997


Enabling materials design of ionic systems

Friedrich, R.; Esters, M.; Oses, C.; Ki, S.; Brenner, M. J.; Hicks, D.; Mehl, M. J.; Ghorbani-Asl, M.; Krasheninnikov, A.; Toher, C.; Curtarolo, S.

Materials discovery and design critically relies on accurate enthalpies. The formation
enthalpy – quantifying the thermodynamic stability of a compound – is a key quantity
in ab initio materials databases such as AFLOW [1] to enable autonomous materials
design. For ionic systems such as chalcogenides (e.g. oxides), pnictides (e.g.
nitrides), and halides, standard semi-local DFT leads, however, to errors of several
hundred meV/atom [2,3] for this quantity inhibiting materials design.
To address this critical issue, we have developed the "coordination corrected
enthalpies" (CCE) method yielding highly accurate room temperature formation
enthalpies with mean absolute errors down to 27 meV/atom [3]. Recently, we have
also introduced AFLOW-CCE [4]: an implementation of the method into the freely
available AFLOW software for automated correction of DFT results. The tool returns
the CCE corrections, or even the CCE formation enthalpies if pre-calculated LDA, PBE
or SCAN values are provided. The autonomous implementation enables the enthalpy
correction of an extensive library of materials as well as the accurate and quick
generation of convex hull phase diagrams. The results can also be used for the
computational design of e.g. nanoscale materials [5].
[1] S. Curtarolo et al., Comput. Mater. Sci. 58, 218 (2012).
[2] V. Stevanović et al., Phys. Rev. B 85, 115104 (2012).
[3] R. Friedrich et al., npj Comput. Mater. 5, 59 (2019).
[4] R. Friedrich et al., Phys. Rev. Mater. 5, 043803 (2021).
[5] R. Friedrich et al., in preparation (2021).

Related publications

  • Invited lecture (Conferences) (Online presentation)
    Cecam workshop Virtual Materials Design 2021, 20.-21.07.2021, Online, Online

Permalink: https://www.hzdr.de/publications/Publ-33996
Publ.-Id: 33996


Software engineering in scientific computing: spin-lattice simulations as an example

Pylypovskyi, O.; Tomilo, A.

Nanomagnets of complex geometrical shape and nanosized characteristic scales are hardly accessible via conventional solutions for numerical modelling. In the meantime, they are of high fundamental and applied interest, showing a novel interplay between geometry and magnetic sublattice. Recent advances in fabrication and characterization of curvilinear magnets hold an additional interest to them and force the further development of analytical and numerical tools to address such systems at the large scale. The latter include a flexible user interface to describe the concrete problem, and parallel computing to handle billions of degrees of freedom. Here, we will overview the present approaches to design spin-lattice and micromagnetic solvers based on the Landau-Lifshitz equation and discuss our experience in the software engineering of these tools.

Keywords: spin-lattice simulations; antiferromagnetism

  • Lecture (others) (Online presentation)
    Hardware & Numerics, 07.12.2021, Dresden, Germany

Permalink: https://www.hzdr.de/publications/Publ-33995
Publ.-Id: 33995


Noncollinear antiferromagnetic textures in confined geometries

Pylypovskyi, O.; Hedrich, N.; Wagner, K.; Tomilo, A.; Shields, B.; Kosub, T.; Sheka, D.; Faßbender, J.; Makarov, D.

In comparison with ferromagnetic domain walls and skyrmions, their coun-
terparts in antiferromagnets (AFMs) demonstrate appealing properties in
their control and dynamics, e.g., absence of Walker limit and Magnus force
[1]. The complex intrinsic magnetic structure of AFMs leads to special prop-
erties such as negligibly small stray fields, exchange-enhanced resonance
frequencies up to THz range, and the presence of staggered spin-orbit torques.
Together they render AFMs as prospective materials for spintronic and
spin-orbitronic applications [2]. Here, we consider bipartite, easy-axis AFM
samples of finite size. We derive the boundary conditions for the Neel order
parameter in the presence of Dzyaloshinskii-Moriya interactions (DMI) of
Bloch type in addition to exchange (see Fig. 1), and apply them to describe
domain walls and skyrmions. DMI leads to the deformation of the uniform
ground state at the side faces, with the twist angle proportional to the DMI
coefficient. Both domain walls and skyrmions become wider and change
their type to the mixed Bloch-Neel one when approaching the top (bottom)
surface of the sample. The characteristic depth where the influence of the
boundary on magnetic texture is significant is about 5 magnetic lengths [3].
In the absence of the intrinsic DMI, the exchange-driven boundary conditions
determine the behavior of domain walls in AFMs with a patterned surface.
Imaging the domain wall in a single crystal Cr 2O3 using nitrogen vacancy
(NV) magnetometry, we show that it mimics the behavior of an elastic
ribbon deformed by the effective pinning sites created by mesas. Crossing
the mesa at an angle, the domain wall shape experiences an additional bend, determined by the aspect ratio of the mesa A=t/w with t and w being
its thickness and width, see Fig. 2. This deformation can be described by the
effective Snell’s law as sin θi/sin θr ≈ 1 + 3.1 A with θi and θr being incidence
and refraction angles at the top surface [4].
[1] O. Gomonay, V. Baltz, A. Brataas et al. Nat. Phys. Vol. 14, P. 213
(2018). [2] V. Baltz, A. Manchon, M. Tsoi etal. Rev. Mod. Phys. Vol. 90, P.
015005 (2018), H. Yan, Z. Feng, P. Qin etal. Avd. Mat. Vol. 32, P. 1905603
(2020). [3] O. V. Pylypovskyi, A. V. Tomilo, D. D. Sheka et al. Phys. Rev.
B, Vol. 103, P. 134413 (2021) [4] N. Hedrich, K. Wagner, O. V. Pyly-
povskyi et al. Nat. Phys. Vol. 17, P. 574 (2021)

Keywords: antiferromagnetism

  • Lecture (Conference) (Online presentation)
    MMM Intermag 2022, 10.01.2022, New Orleans, USA

Permalink: https://www.hzdr.de/publications/Publ-33994
Publ.-Id: 33994


Influence of Boundaries and Geometrical Curvatures on Antiferromagnetic Textures

Pylypovskyi, O.; Tomilo, A.; Borysenko, Y.; Faßbender, J.; Sheka, D.; Makarov, D.

A complex structure of magnetic subsystem in antiferromagnets (AFMs) determines challenges and technological perspectives for both, fundamental
research and their applications for spintronic and spin-orbitronic devices [1]. In this respect, properties of the confined samples are of key interest because
of the possibility to tune magnetic responses via effects of boundary and geometrical curvature [2]. Here, we consider textures in (i) AFM slabs with the
Dzyaloshniskii-Morya interaction (DMI) of bulk symmetry [3] and (ii) the intrinsically achiral curvilinear spin chains arranged along space curves [4].
We derive a transition from spin lattice of G-type AFM to the sigma-model with the respective boundary conditions for the AFM order parameter [3]. The
DMI influences a texture via boundary conditions modifying the ground state, domain wall shape and skyrmion profiles. Approaching the boundary in the
slab with easy-axis anisotropy, the domain wall becomes broader and of mixed Bloch-Neel type near the top surface. Near the edges of the sample, the
domain wall plane possesses and additional twist. Note, that the edge twists appear in achiral AFMs as well if the domain wall plane lies at an angle to the
side faces [5]. Similarly, skyrmions of any radius become of the Bloch-Neel type approaching the top/bottom surfaces of the sample. The radius of narrow
skyrmions changes up to 10% due to the boundary effects.
AFM spin chains arranged along space curves can model the simplest curvilinear nanoarchitectures. Their geometry is described by the curvature and
torsion, determining local bends and twists of the curve. The geometry-driven anisotropy and inhomogeneous DMI render them as chiral helimagnets [6].
In addition, the exchange interaction generates the weakly ferromagnetic response, scaling linearly with curvature and torsion. The inter- and single-ion
anisotropies in curvilinear AFM chains lead to the additional anisotropic contributions, scaling with curvature. The single-ion anisotropy leads to the
homogeneous DMI mixing normal and tangential components of ferro- and antiferromagnetic vector order parameters. Both anisotropy models contribute
to the additional easy axes, which determine the direction of the order parameters in spin-flop phase [4].
[1] V. Baltz et al, Rev. Mod. Phys. 90, 015005 (2018); A. Manchon et al, Rev. Mod. Phys. 91, 035004 (2019)
[2] P. Fischer et al, APL Mat. 8, 010701 (2020); R. Streubel et al, J. Appl. Phys. 129, 210902 (2021); D. D. Sheka, Appl. Phys. Lett. 118, 230502 (2021)
[3] O. V. Pylypovskyi et al, Phys. Rev. B 103, 134413 (2021)
[4] O. V. Pylypovskyi et al, Appl. Phys. Lett. 118, 182405 (2021)
[5] N. Hedrich et al, Nat. Phys. 17, 574 (2021)
[6] O. V. Pylypovskyi, D. Y. Kononenko et al, Nano Lett. 20, 8157 (2020)

Keywords: antiferromagnetism

  • Lecture (Conference) (Online presentation)
    2021 MRS Fall Meeting November 29--December 8, 2021, 07.12.2021, Boston, USA

Permalink: https://www.hzdr.de/publications/Publ-33993
Publ.-Id: 33993


Nematic versus ferromagnetic shells: new insights in curvature-induced effects

Napoli, G.; Pylypovskyi, O.; Sheka, D.; Vergori, L.

We draw a parallel between ferromagnetic materials and nematic liquid crystals
confined on curved surfaces, which are both characterized by local interaction and
anchoring potentials. We show that the extrinsic curvature of the shell combined with
the out-of-plane component of the director field gives rise to chirality effects. This
interplay produces an effective energy term reminiscent of the chiral term in
cholesteric liquid crystals, with the curvature tensor acting as a sort of anisotropic
helicity. We discuss also how the different nature of the order parameter, a vector in
ferromagnets and a tensor in nematics, yields different textures on surfaces with
the same topology as the sphere.

Keywords: nematics; curvilinear shells

  • Lecture (Conference) (Online presentation)
    Curvilinear Condensed Matter: Fundamentals and Applications. 717. WE-Heraeus-Seminar, 24.06.2021, On-line, Germany

Permalink: https://www.hzdr.de/publications/Publ-33992
Publ.-Id: 33992


Micromagnetic Description of Symmetry-Breaking Effects in Curvilinear Ferromagnetic Shells

Sheka, D.; Pylypovskyi, O.; Landeros, P.; Kakay, A.; Makarov, D.

The behaviour of any physical system is governed by the order parameter,
determined by the geometry of the physical space of the object, namely their
dimensionality and curvature. Usually, the effects of curvature are described
using local interactions only, e.g. local spin-orbit- or curvature-induced
Rashba and Dzyaloshinskii-Moriya interactions (DMI). In the specific case
of ferromagnetism, until recently, there was no analytical framework, which
was treating curvature effects stemming from local [1] and non-local [2]
interactions on the same footing. The lack of a proper theoretical foundation
impedes the description of essential micromagnetic textures like magnetic
domains, skyrmion-bubbles and vortices. Here, we present a micromag-
netic theory of curvilinear ferromagnetic shells, which allows to describe the
geometry-driven effects stemming from exchange and magnetostatics within
the same framework [3]. A general description of magnetic curvilinear shells
can be done using tangential derivatives of the unit magnetization vector.
Tangential derivatives are represented by the covariant derivatives of in-
surface components and the regular derivative of the normal magnetiza-
tion component, normalized by the square root of the corresponding metric
tensor coefficient. This allows to separate the explicit effects of curvature
and spurious effects of the reference frame. The shape of a given thin shell
can be determined by two principal curvatures k1 and k2, which are functions
of coordinate. The respective classification of curvilinear surfaces operates
with (i) developable surfaces, where one of the principal curvatures equals
to zero; (ii) minimal ones, where the mean curvature k1 + k2 = 0; and (iii)
the general case. The local geometry-driven energy contributions are repre-
sented by the DMI and anisotropy, whose coefficients are determined by
powers of the principal curvatures. This allows to cancel the influence of one
of the DMI terms for the developable surfaces for any magnetic texture. The
magnetostatic interaction is a source of new chiral effects, which are essen-
tially non-local in contrast to the conventional DMI. The physical origin is
the non-zero mean curvature of a shell and the non-equivalence between the
top and bottom surfaces of the shell. We demonstrate that the analysis of
non-local effects in curvilinear thin shells can become more straightforward
when introducing three magnetostatic charges. In this respect, in contrast
to the classical approach by Brown [4], we split a conventional volume
magnetostatic charge into two terms: (i) magnetostatic charge, governed by
the tangent to the sample’s surface, and (ii) geometrical charge, given by the
normal component of magnetization and the mean curvature. In addition to
the shape anisotropy (local effect), there appear four additional non-local
terms, determined by the surface curvature. Three of them are zero for any
magnetic texture in shells with the geometry of minimal surfaces. The fourth
term is determined by the non-equivalence of the top and bottom surfaces
of the shell and becomes zero only for the special symmetries of magnetic
textures. The discovered non-local magnetochiral effects introduce hand-
edness in an intrinsically achiral material and enables the design of magne-
to-electric and ferro-toroidic responses. This will stimulate to rethink the
origin of chiral effects in different systems, e.g. in fundamentally appealing
and technologically relevant skyrmionic systems, and further theoretical
investigations in the field of curvilinear magnetism as well as experimental
validation of these theoretical predictions. These developments will pave the
way towards new device ideas relying on curvature effects in magnetic nano-
structures. The impact of effects predicted in this work goes well beyond
the magnetism community. Our description of the vector field behaviour
can be applied to different emergent field of studies of curvature effects.
The prospective applications include curved superconductors [5], twisted
graphene bilayers [6], flexible ferroelectrics [7], curved liquid crystals [8].

[1] Yu. Gaididei, V. P. Kravchuk, D. D. Sheka, Phys. Rev. Lett., 112,
257203 (2014); D. D. Sheka, V. P. Kravchuk, Yu. Gaididei, J. Phys. A:
Math. Theor., 48, 125202 (2015); O. V. Pylypovskyi, V. P. Kravchuk,
D. D. Sheka et al, Phys. Rev. Lett., 114, 197204 (2015); V. P. Kravchuk,
D. D. Sheka, A. Kakay et al, Phys. Rev. Lett., 120, 067201 (2018) [2] P.
Landeros, A. S. Nunez, J. Appl. Phys. Vol. 108, p. 033917 (2010); J. A.
Otalora, M. Yan, H. Schultheiss et al, Phys. Rev. Lett., 117, 227203 (2016);
J. A. Otalora, M. Yan, H. Schultheiss et al, Phys. Rev. B, 95, 184415 (2017)
[3] D. D. Sheka, O. V. Pylypovskyi, P. Landeros et al., Comm. Phys. 3, 128
(2020) [4] W. F. Brown Jr. Micromagnetics (Wiley, New York, 1963) [5]
V. Vitelly, A. M. Turner, Phys. Rev. Lett., 93, 215301 (2004) [6] W. Yan,
W.-Y. He, Z.-D. Chu et al, Nat. Comm., 4, 2159 (2013) [7] M. Owczarek, K.
A. Hujsak, D. P. Ferris et al, Nat. Comm., 7, 13108 (2016) [8] G. Napoli, L.
Vergori, Phys. Rev. Lett., 108, 207803 (2012)

Keywords: curvilinear magnetism; micromagnetism

  • Lecture (Conference) (Online presentation)
    IEEE International Magnetics Virtual Conference INTERMAG21, 30.04.2021, On-line, On-line

Permalink: https://www.hzdr.de/publications/Publ-33991
Publ.-Id: 33991


Structure-Based Design, Optimization and Development of [18F]LU13, a novel radioligand for CB2R Imaging in the Brain with PET

Gündel, D.; Deuther-Conrad, W.; Ueberham, L.; Kaur, S.; Otikova, E.; Teodoro, R.; Lai, T. H.; Clauß, O.; Scheunemann, M.; Bormans, G.; Bachmann, M.; Kopka, K.; Brust, P.; Moldovan, R.-P.

The cannabinoid receptor type 2 (CB2R) is an attractive target for diagnosis and therapy of neurodegenerative diseases and cancer. Recently, we reported a novel naphthyrid-2-one based positron-emission tomography (PET) radioligand for imaging of the CB2R in the brain ([18F]5). In this study we aimed at the development of a novel 18F-labeled CB2R radioligand with improved binding properties and metabolic stability. Starting from the structure of 5, we developed a novel series of fluorinated derivatives by modifying the substituents at the naphthyrid-2-one subunit. Compound 28 (LU13) was identified with the highest binding affinity and selectivity versus CB1R (CB2RKi = 0.6 nM; CB1RKi/CB2RKi > 1000) and was selected for radiolabeling with 18F and biological characterization. The radiofluorination was performed starting from the corresponding bromo-precursor (31) bearing a fully deuterated N-alkyl chain to protect against defluorination. The in vitro evaluation of [18F]LU13 proved the high binding affinity of the radioligand towards rat (rCB2RKD = 0.2 nM) and human (hCB2RKD = 1.1 nM) CB2R. Metabolism studies in mice revealed a metabolic stability at 30 min p.i. with fractions of parent compound of >80% in the brain and 90% in the spleen with only trace of defluorination products detected in plasma. PET imaging in a rat model of vector-based/related overexpression in the striatum revealed a high signal to background ratio, demonstrating the ability of [18F]LU13 to reach and selectively label the hCB2R in the brain. Thus, [18F]LU13 is a novel and highly promising PET radioligand for the imaging of up regulated CB2R expression under pathological conditions in the brain.

Keywords: cannabinoid receptor type 2; fluorine-18 labeling; radiochemistry; binding affinity; naphthyrid-2-one; brain; positron-emission tomography

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  • Secondary publication expected from 30.06.2023

Permalink: https://www.hzdr.de/publications/Publ-33987
Publ.-Id: 33987


Genesis of sulphide vein mineralization at the Sakkatti Ni-Cu-PGE deposit, Finland

Fröhlich, F.; Siikaluoma, J.; Osbahr, I.; Gutzmer, J.

The Sakatti Ni-Cu-platinum-group element deposit is situated in northern Finland and comprises massive, disseminated, and
vein sulfide mineralization. A stockwork is formed by chalcopyrite-rich sulfide veins, which contain exceptionally high
platinum-group elements and Au grades. The mineralogy and geochemistry of this stockwork zone ore is documented in this
investigation. The results are used to develop the first robust genetic concept and its relationship to massive and
disseminated mineralization of the Sakatti deposit. This model is similar to that proposed for many Cu-rich magmatic sulfide
ores, most importantly the Cu-rich footwall veins described from the Sudbury Complex in Canada and the Cu-rich ore at
Noril’sk-Talnakh in Russia. Detailed petrographic studies using a sample suite from exploration drill core intersecting veinstyle
mineralization revealed a classic magmatic sulfide assemblage of chalcopyrite 6 pyrrhotite, pentlandite, and pyrite.
More than 1000 platinum-group mineral grains belonging almost exclusively to the moncheite (PtTe2) – merenskyite (PdTe2)
– melonite (NiTe2) solid solution series were identified in the studied samples. Notably, almost two thirds of the platinumgroup
element-bearing minerals consist of melonite. Some of the platinum-group minerals contain inclusions of Ag-rich gold
(AgAu2) and muthmannite (AuAgTe2). Most of the platinum-group minerals occur as inclusions in chalcopyrite, although a
few grains are located at base-metal sulfide grain boundaries and in fractures in base-metal sulfides. The whole-rock
compositions of the stockwork veins are Cu-rich and are interpreted to represent a fractionated Cu-rich sulfide liquid
enriched in Pt, Pd, Au, Ag, As, Bi, Pb, Se, Te, Zn, which separated from a monosulfide solid solution (mss). An intermediate
solid solution (iss) solidified from the Cu-rich sulfide liquid, recrystallizing chalcopyrite at,550 8C. Simultaneously, small
volumes of intercumulus residual melt contained mainly the precious metals, Bi, and Te due to their incompatibility in iss.
Solitary and composite platinum-group minerals as well as Au-minerals crystallized first from the residual melt (,600 8C),
followed by a succession of various Bi-, Ag-, and Pb-tellurides (~540 8C), and finally sphalerite and galena. Melonite
crystallized as mostly large, solitary grains exsolved directly from Ni-bearing intermediate solid solution (~600 C), shortly
after the formation of moncheite and merenskyite from the residual melt. Finally, remobilization of the platinum-group
minerals occurred at temperatures of,300 C, as suggested by the presence of minor amounts of Cl-bearing minerals and
ragged grain shapes. © 2021 Mineralogical Association of Canada. All rights reserved.

Keywords: Geochemistry; Mineral Liberation Analysis; Ni-Cu-PGE deposits; PGM; Sakatti

Permalink: https://www.hzdr.de/publications/Publ-33986
Publ.-Id: 33986


Ion Intercalation in Lanthanum Strontium Ferrite for Aqueous Electrochemical Energy Storage Devices

Tang, Y.; Chiabrera, F.; Morata, A.; Cavallaro, A.; Liedke, M. O.; Avireddy, H.; Maller, M.; Butterling, M.; Wagner, A.; Stchakovsky, M.; Baiutti, F.; Aguadero, A.; Tarancón, A.

Ion intercalation of perovskite oxides in liquid electrolytes is a very promising method for controlling their functional properties while storing charge, which opens the potential application in different energy and information technologies. Although the role of defect chemistry in the oxygen intercalation in a gaseous environment is well established, the mechanism of ion intercalation in liquid electrolytes at room temperature is poorly understood. In this study, the defect chemistry during ion intercalation of La0.5Sr0.5FeO3-δ thin films in alkaline electrolytes is studied. Oxygen and proton intercalation into the LSF perovskite structure is observed at moderate electrochemical potentials (0.5 V to -0.4 V), giving rise to a change in the oxidation state of Fe (as a charge compensation mechanism). The variation of the concentration of holes as a function of the intercalation potential was characterized by in-situ ellipsometry and the concentration of electron holes was indirectly quantified for different electrochemical potentials. Finally, a dilute defect chemistry model that describes the variation of defect species during ionic intercalation was developed.

Keywords: Lanthanum Ferrite; defects; perovskite; positron annihilation spectroscopy

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  • Secondary publication expected from 27.04.2023

Permalink: https://www.hzdr.de/publications/Publ-33985
Publ.-Id: 33985


Multivariate Bayes Spaces and Compositions

van den Boogaart, K. G.; Tolosana Delgado, R.

The aim of this contribution is to present the necessary vector space structures and transforms
needed for the statistical analysis of multi-way compositions and multivariate distributions. Both
theoretical developments and examples will be provided.
Several contributions to past CoDaWorks and subsequent articles have dealt with two-way
compositions, covering the space structure, the interpretation of its subspaces and ilr coordinates
(e.g.: Egozcue et al., 2008; Fačevicová et al., 2014; de Sousa et al., 2021). This contribution
reviews these results from a common framework and extends towards multivariate distributions.
Multivariate compositions represent joint distributions of multiple categorical variables. They
form vector spaces and are a special case of multivariate Bayes-spaces, containing arbitrary mul-
tivariate distributions. In all these spaces conditional distributions, independent distributions,
and graphical models can be represented by certain subspaces. Appropriate isometric log ratio
representations are constructed from univariate representations. They explicitly separate rele-
vant subspaces related to their dependence structure as described by Markov graphs and the
Hammersley-Clifford theorem.
The contribution shows with three examples how this structural understanding can be used
to apply and interpret classical statistical methods applied to ilr-transformed multi-way compo-
sitions and multivariate distributions:
1. What are the mean and the variance of (observed) conditional distributions? As conditional
distributions are projections in these subspaces, their mean and variance are already well
defined in the projected space.
2. What are relevant hypotheses in linear models with multi-way compositional response? Clas-
sical multivariate linear models can test for the various kinds of dependence representable
by Markov graphs.
3. How to interpret the principal components from datasets of multivariate distributions? The
theory allows to attribute the influence of each PC to perturbations of the marginal distri-
butions and clique interactions.

Keywords: Multiway compositions; Multivarite Bayes Spaces; Graphical Models

  • Lecture (Conference)
    CoDaWork2022, 28.06.-01.07.2022, Toulouse, France
  • Contribution to proceedings
    CoDaWork2022, 28.06.-01.07.2022, Toulouse, France

Permalink: https://www.hzdr.de/publications/Publ-33984
Publ.-Id: 33984


Second harmonic generation exploiting ultra-stable resistive switching devices for secure hardware systems

Chen, Z.; Du, N.; Kiani, M.; Zhao, X.; Skorupa, I.; Schulz, S.; Bürger, D.; Di Ventra, M.; Polian, I.; Schmidt, H.

In the era of big data and internet of things (IoT), information security has emerged as an essential system and application metric. The information exchange among the ubiquitously connected smart electronic devices requires functioning reliably in harsh environments, which highlights the need for securing the hardware root of trust. In this work, by leveraging the uniform nonlinear resistive switching of emerging electroforming-free analog memristive device based on BiFeO3 (BFO) thin film, the security-oriented hardware primitive (SoHP) system is developed and optimized with high-security level. The SoHP system utilizes the distinguishable power conversion efficiency generated at second and higher harmonics in low resistance state (memristor with diodelike behavior) and high resistance state (memristor with high resistive behavior) of memristive devices. By exploring the significant influence of writing bias and operational frequency in sourcing input voltage on the dynamic switching behavior of memristive device, the novel 2-memristor encoding scheme and 1-memristor decoding scheme are developed for SoHP system, which realizes a frequency enhancement of 4000 times in comparison to 1-memristor encoding scheme and 2-memristor decoding scheme. The encoded data bits that generated from physically implemented SoHP system pass diverse statistical test suites (i.e. ENT, BSI, and NIST SP-800.22 statistical test suites), which indicates the high randomness distribution of the encoded data and the high-security level of the proposed memristive encoding system.

Keywords: Electrodes; Hardware; hardware security; Harmonic analysis; Memristors; power conversion efficiency; second harmonic generation; Switches; ultra-stable resistive switching; Voltage; Writing

Permalink: https://www.hzdr.de/publications/Publ-33983
Publ.-Id: 33983


20 kW Pilot scale steam‑oxygen gasification of solid recovered fuel with a focus on newly developed off-line and on-line tar measurement methods

Chen, Y.-H.; Parvez, A. M.; Schmid, M.; Scheffknecht, G.; Chen, T.-L.

The steam‑oxygen gasification process of solid recovered fuel (SRF) was proved as a promising approach for energy and resource sustainability through a comprehensive product analysis. A high content of syngas was produced and suitable for the downstream chemical synthesis and hydrogen energy source. However, tar is a significant hazardous mixture from waste gasification, resulting in low gasification performance and releasing toxic containments. Tar monitoring is thus important. To improve existing tar measurement methods, a flexible tar sampling system (FTSS) and a novel gas chromatography (GC) were developed for off-line and on-line tar monitoring in the pilot-scale gasification process. FTSS is an improvement compared to the standard tar sampling system (STSS) regarding robustness, operation time, and handling. It showed a consistent tar capture performance with STSS. On the other hand, the on-line GC realized real-time tar qualification and quantification. For the gasification at 850 °C, loads of benzene, toluene, and xylene examined by the on-line GC (18.7 g/m3) were highly correspondent to the result from the off-line GC (17.8 g/m3). The carbon fractions of total hydrocarbon tar were also evaluated by the on-line GC with 68 and 25 gC/m3 at the gasification temperatures of 650 and 850 °C, respectively.

Keywords: New tar measurement methods; Solid recovered fuels; Steam‑oxygen gasification; Hydrogen-rich syngas

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  • Secondary publication expected from 01.03.2023

Permalink: https://www.hzdr.de/publications/Publ-33982
Publ.-Id: 33982


Targeting PARP for Chemoradiosensitization: Opportunities, Challenges, and the Road Ahead

Willers, H. A.; Krause, M.; Faivre-Finn, C. C.; Chalmers, A. J.

In many patients with cancer, the dose of radiation therapy (RT) that can be safely administered is insufficient to achieve high rates of local tumor control and cure. In others, damage to normal tissues is a concern even at moderate doses. In these settings, RT, or chemoradiation therapy (CRT), ideally would be combined with novel targeted drugs that can enhance the tumoricidal effects of standard therapy but without significantly increased normal tissue toxicity.
Over the past decade, major advances in precision medicine have supplied the field of radiation oncology with countless opportunities to enhance the antitumor effects of CRT. However, a large body of preclinical research and clinical investigations on molecular targeted drugs has not yet translated into any meaningful number of combinations of RT or CRT with targeted radiosensitizers that are approved by the US Food and Drug Administration.3 In fact, to date the epidermal growth factors receptor-directed monoclonal antibody cetuximab remains the only targeted agent approved by the Food and Drug Administration for concurrent administration with RT in head and neck (H&N) cancers. There are considerable challenges to clinical translation of combining targeted drugs with CRT or RT that the field has only recently begun to fully appreciate.

Permalink: https://www.hzdr.de/publications/Publ-33981
Publ.-Id: 33981


Screening and Validation of Molecular Targeted Radiosensitizers

Willers, H.; Pan, X.; Borgeaud, N.; Korovina, I.; Koi, L.; Egan, R.; Greninger, P.; Rosenkranz, A.; Kung, J.; Liss, A. S.; Parsels, L. A.; Morgan, M. A.; Lawrence, T. S.; Lin, S. H.; Hong, T. S.; Yeap, B. Y.; Wirth, L. J.; Hata, A. N.; Ott, C. J.; Benes, C. H.; Baumann, M.; Krause, M.

The development of molecular targeted drugs with radiation and chemotherapy is critically important for improving the outcomes of patients with hard-to-treat, potentially curable cancers. However, too many preclinical studies have not translated into successful radiation oncology trials. Major contributing factors to this insufficiency include poor reproducibility of preclinical data, inadequate preclinical modeling of intertumoral genomic heterogeneity that influences treatment sensitivity in the clinic, and a reliance on tumor growth delay instead of local control (TCD50) endpoints. There exists an urgent need to overcome these barriers to facilitate successful clinical translation of targeted radiosensitizers. To this end, we have used 3-dimensional (3D) cell culture assays to better model tumor behavior in vivo. Examples of successful prediction of in vivo effects with these 3D assays include radiosensitization of head and neck cancers by inhibiting epidermal growth factor receptor or focal adhesion kinase signaling, and radioresistance associated with oncogenic mutation of KRAS. To address the issue of tumor heterogeneity, we leveraged institutional resources that allow high-throughput 3D screening of radiation combinations with small-molecule inhibitors across genomically characterized cell lines from lung, head and neck, and pancreatic cancers. This high-throughput screen is expected to uncover genomic biomarkers that will inform the successful clinical translation of targeted agents from the National Cancer Institute Cancer Therapy Evaluation Program portfolio and other sources. Screening "hits" need to be subjected to refinement studies that include clonogenic assays, addition of disease-specific chemotherapeutics, target/biomarker validation, and integration of patient-derived tumor models. The chemoradiosensitizing activities of the most promising drugs should be confirmed in TCD50 assays in xenograft models with or without relevant biomarker and using clinically relevant radiation fractionation. We predict that appropriately validated and biomarker-directed targeted therapies will have a higher likelihood than past efforts of being successfully incorporated into the standard management of hard-to-treat tumors.

Permalink: https://www.hzdr.de/publications/Publ-33980
Publ.-Id: 33980


Recurrent HNSCC Harbor an Immunosuppressive Tumor Immune Microenvironment Suggesting Successful Tumor Immune Evasion

Watermann, C.; Pasternack, H.; Idel, C.; Ribbat-Idel, J.; Brägelmann, J.; Kuppler, P.; Offermann, A.; Jonigk, D.; Philipp Kühnel, M.; Schröck, A.; Dreyer, E.; Rosero, C.; Nathansen, J.; Dubrovska, A.; Tharun, L.; Kirfel, J.; Wollenberg, B.; Perner, S.; Krupar, R.

Purpose: Recurrent tumors (RT) of head and neck squamous cell carcinoma (HNSCC) occur in up to 60%, with poor therapeutic response and detrimental prognosis. We hypothesized that HNSCC RTs successfully evade antitumor immune response and aimed to reveal tumor immune microenvironment (TIME) changes of primary tumors (PT) and corresponding RTs.

Experimental Design: Tumor-infiltrating leukocytes (TIL) of 300 PTs and 108 RTs from two large independent and clinically well-characterized HNSCC cohorts [discovery cohort (DC), validation cohort (VD)] were compared by IHC. mRNA expression analysis of 730 immune-related genes was performed for 18 PTs and RTs after adjuvant chemoradiotherapy (CRT). The effect of chemotherapy and radiation resistance was assessed with an in vitro spheroid/immunocyte coculture model.

Results: TIME analysis revealed overall decrease of TILs with significant loss of CD8+ T cells (DC P = 0.045/VC P < 0.0001) and B lymphocytes (DC P = 0.036/VC P < 0.0001) in RTs compared with PTs in both cohorts. Decrease predominantly occurred in RTs after CRT. Gene expression analysis confirmed loss of TILs (P = 0.0004) and B lymphocytes (P < 0.0001) and showed relative increase of neutrophils (P = 0.018), macrophages (P < 0.0001), dendritic cells (P = 0.0002), and mast cells (P = 0.0057) as well as lower overall expression of immune-related genes (P = 0.018) in RTs after CRT. Genes involved in B-lymphocyte functions and number of tertiary lymphoid structures showed the strongest decrease. SPP1 and MAPK1 were upregulated in vivo and in vitro, indicating their potential suitability as therapeutic targets in CRT resistance.

Conclusions: HNSCC RTs have an immunosuppressive TIME, which is particularly apparent after adjuvant CRT and might substantially contribute to poor therapeutic response and prognosis.

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  • ORA-06502: PL/SQL: numerischer oder Wertefehler: Zeichenfolgenpuffer zu klein

Tumor DNA-methylome derived epigenetic fingerprint identifies HPV-negative head and neck patients at risk for locoregional recurrence after postoperative radiochemotherapy

Tawk, B.; Wirkner, U.; Schwager, C.; Rein, K.; Zaoui, K.; Federspil, P. A.; Adeberg, S.; Linge, A.; Ganswindt, U.; Hess, J.; Unger, K.; Tinhofer, I.; Budach, V.; Lohaus, F.; Krause, M.; Guberina, M.; Stuschke, M.; Balermpas, P.; Rödel, C.; Grosu, A. L.; Schäfer, H.; Zips, D.; Combs, S. E.; Pigorsch, S.; Zitzelsberger, H.; Baumeister, P.; Kirchner, T.; Bewerunge-Hudler, M.; Weichert, W.; Hess, J.; Herpel, E.; Belka, C.; Baumann, M.; Debus, J.; Abdollahi, A.; DKTK-ROG

Biomarkers with relevance for loco-regional therapy are needed in human papillomavirus negative aka HPV(-) head and neck squamous cell carcinoma (HNSCC). Based on the premise that DNA methylation pattern is highly conserved, we sought to develop a reliable and robust methylome-based classifier identifying HPV(-) HNSCC patients at risk for loco-regional recurrence (LR) and all-event progression after postoperative radiochemotherapy (PORT-C). The training cohort consisted of HPV-DNA negative HNSCC patients (n = 128) homogeneously treated with PORT-C in frame of the German Cancer Consortium-Radiation Oncology Group (DKTK-ROG) multicenter biomarker trial. DNA Methylation analysis was performed using Illumina 450 K and 850 K-EPIC microarray technology. The performance of the classifier was integrated with a series of biomarkers studied in the training set namely hypoxia-, 5-microRNA (5-miR), stem-cell gene-expression signatures and immunohistochemistry (IHC)-based immunological characterization of tumors (CD3/CD8/PD-L1/PD1). Validation occurred in an independent cohort of HPV(-) HNSCC patients, pooled from two German centers (n = 125). We identified a 38-methylation probe-based HPV(-) Independent Classifier of disease Recurrence (HICR) with high prognostic value for LR, distant metastasis and overall survival (P < 10-9 ). HICR remained significant after multivariate analysis adjusting for anatomical site, lymph node extracapsular extension (ECE) and size (T-stage). HICR high-risk tumors were enriched for younger patients with hypoxic tumors (15-gene signature) and elevated 5-miR score. After adjustment for hypoxia and 5-miR covariates, HICR maintained predicting all endpoints. HICR provides a novel mean for assessing the risk of LR in HPV(-) HNSCC patients treated with PORT-C and opens a new opportunity for biomarker-assisted stratification and therapy adaptation in these patients.

Keywords: DNA methylation; disease recurrence; head and neck cancers; radiotherapy; stratification

  • Open Access Logo International Journal of Cancer 150(2022), 603-616
    Online First (2021) DOI: 10.1002/ijc.33842

Permalink: https://www.hzdr.de/publications/Publ-33978
Publ.-Id: 33978


Comparison of the composition of lymphocyte subpopulations in non-relapse and relapse patients with squamous cell carcinoma of the head and neck before, during radiochemotherapy and in the follow-up period: a multicenter prospective study of the German Cancer Consortium Radiation Oncology Group (DKTK-ROG)

Niu, M.; E. Combs, S.; Linge, A.; Krause, M.; Baumann, M.; Lohaus, F.; Ebert, N.; Tinhofer, I.; Budach, V.; von der Grün, J.; Rödel, F.; Grosu, A.-L.; Multhoff, G.

Background
Radiochemotherapy (RCT) has been shown to induce changes in immune cell homeostasis which might affect antitumor immune responses. In the present study, we aimed to compare the composition and kinetics of major lymphocyte subsets in the periphery of patients with non-locoregional recurrent (n = 23) and locoregional recurrent (n = 9) squamous cell carcinoma of the head and neck (SCCHN) upon primary RCT.
Methods
EDTA-blood of non-locoregional recurrent SCCHN patients was collected before (t0), after application of 20–30 Gy (t1), in the follow-up period 3 (t2) and 6 months (t3) after RCT. In patients with locoregional recurrence blood samples were taken at t0, t1, t2 and at the time of recurrence (t5). EDTA-blood of age-related, healthy volunteers (n = 22) served as a control (Ctrl). Major lymphocyte subpopulations were phenotyped by multiparameter flow cytometry.
Results
Patients with non-recurrent SCCHN had significantly lower proportions of CD19+ B cells compared to healthy individuals before start of any therapy (t0) that dropped further until 3 months after RCT (t2), but reached initial levels 6 months after RCT (t3). The proportion of CD3+ T and CD3+/CD4+ T helper cells continuously decreased between t0 and t3, whereas that of CD8+ cytotoxic T cells and CD3+/CD56+ NK-like T cells (NKT) gradually increased in the same period of time in non-recurrent patients. The percentage of CD4+/CD25+/FoxP3+ regulatory T cells (Tregs) decreased directly after RCT, but increased above initial levels in the follow-up period 3 (t2) and 6 (t3) months after RCT. Patients with locoregional recurrence showed similar trends with respect to B, T cells and Tregs between t0 and t5. CD4+ T helper cells remained stably low between t0 and t5 in patients with locoregional recurrence compared to Ctrl. NKT/NK cell subsets (CD56+/CD69+, CD3−/CD56+, CD3−/CD94+, CD3−/NKG2D+, CD3−/NKp30+, CD3−/NKp46+) increased continuously up to 6 months after RCT (t0-t3) in patients without locoregional recurrence, whereas in patients with locoregional recurrence, these subsets remained stably low until time of recurrence (t5).
Conclusion
Monitoring the kinetics of lymphocyte subpopulations especially activatory NK cells before and after RCT might provide a clue with respect to the development of an early locoregional recurrence in patients with SCCHN. However, studies with larger patient cohorts are needed.

Keywords: SCCHN; Prediction of locoregional recurrence; Immunophenotyping; Radiochemotherapy; Lymphocyte subpopulations; NK cell subsets

Permalink: https://www.hzdr.de/publications/Publ-33977
Publ.-Id: 33977


Correction to: Value of PET imaging for radiation therapy

Lapa, C.; Nestle, U.; Albert, N. L.; Baues, C.; Beer, A.; Buck, A.; Budach, V.; Bütof, R.; Combs, S. E.; Derlin, T.; Eiber, M.; Fendler, W. P.; Furth, C.; Gani, C.; Gkika, E.; Grosu, A.-L.; Henkenberens, C.; Ilhan, H.; Löck, S.; Marnitz-Schulze, S.; Miederer, M.; Mix, M.; Nicolay, N. H.; Niyazi, M.; Pöttgen, C.; Todica, A. S.; Weber, W.; Wegen, S.; Wiegel, T.; Zamboglou, C.; Zips, D.; Zöphel, K.; Zschaeck, S.; Thorwarth, D.; Troost, E. G. C.

Correction to:

Strahlenther Onkol 2021
https://doi.org/10.1007/s00066-021-01812-2

Permalink: https://www.hzdr.de/publications/Publ-33975
Publ.-Id: 33975


Electrolyte Convection in Liquid Metal Batteries

Weier, T.; Personnettaz, P.; Weber, N.

Liquid metal batteries (LMBs) are
electrochemical energy storage devices featuring two liquid metal
electrodes divided by a fused salt electrolyte. Convection in the
electrolyte is typically assumed to be quite intense because it has
the by far lowest electrical conductivity of all three layers and is
therefore subject to strong Joule heating under typical current
densities. Given the central role of the electrolyte for the LMB's
performance characteristics and the consequences of typical
assumptions (e.g., no mass transport limitations for charge transfer),
it is worthwhile to investigate convection in this layer in detail.
Doing this by means of numerical simulations performed using the free
software library OpenFOAM is the
purpose of the contribution at hand.

Thermally driven convection in the electrolyte means first and
foremost internally heated convection that is of importance for topics
as diverse as mantle convection, nuclear reactor engineering, and
astrophysics. For a relatively recent comprehensive review see
Goluskin During charge, an additional source of
momentum is provided to the electrolyte via viscous coupling at the
positive electrode/electrolyte interface: solutal convection in the
positive electrode. Viscous coupling drives motion in the vicinity of
the lower electrolyte/electrode interface. The interplay of both
drivers (internal heating and viscous coupling) leads to interesting
dynamics. Already at quite low Rayleigh
numbers Ra , regular motion exists in the electrolyte
that modifies the temperature field there. Following Kulacki and
Goldstein , the quoted Rayleigh number is
based on the Joule heat release and the electrolyte layer's half
height. The convective cooling parameter defined by Peckover and
Hutchinson describes the ratio of the
maximum temperature that would occur if heat transport
were purely conductive, to the maximum value of the (height dependent)
temperature profile in the fully developed
flow averaged over time and in horizontal direction. For typical current densities occurring in LMBs , the dominant electrolyte convection mode
depends mainly on the electrolyte thickness. While thermal convection
does not develop in thin electrolyte layers, except for current
densities at the upper end of the range, thick electrolyte layers are
always dominated by thermally driven flow. As mentioned above, thin
electrolyte layers feature relatively regular convection cells during
charge. They extend over the full electrolyte height and are driven by
viscous coupling from the positive electrode. In contrast, the
Rayleigh numbers of thick electrolyte layers are well above the
critical ones for all cases considered. Averaged temperature profiles
show a pronounced asymmetry typical for penetrative convection. Nusselt numbers at the upper boundary of the
electrolyte layer exceed that at the lower
boundary for thick
electrolytes. The opposite holds true for thin electrolytes, where
viscous coupling drives the most intense flow at the lower boundary
and the cooling parameter is smaller than 0.5.

Keywords: liquid metal batteries; penetrative convection; internally heated convection; viscous coupling

  • Poster
    12th pamir International Conference on Fundamental and Applied MHD, 04.-08.07.2022, Krakau, Polen

Permalink: https://www.hzdr.de/publications/Publ-33974
Publ.-Id: 33974


Metastatic Spread in Prostate Cancer Patients Influencing Radiotherapy Response

Klusa, D.; Lohaus, F.; Furesi, G.; Rauner, M.; Benešová, M.; Krause, M.; Kurth, I.; Peitzsch, C.

Radiotherapy and surgery are curative treatment options for localized prostate cancer (PCa) with a 5-year survival rate of nearly 100%. Once PCa cells spread into distant organs, such as bone, the overall survival rate of patients drops dramatically. The metastatic cascade and organotropism of PCa cells are regulated by different cellular subtypes, organ microenvironment, and their interactions. This cross-talk leads to pre-metastatic niche formation that releases chemo-attractive factors enforcing the formation of distant metastasis. Biological characteristics of PCa metastasis impacting on metastatic sites, burden, and latency is of clinical relevance. Therefore, the implementation of modern hybrid imaging technologies into clinical routine increased the sensitivity to detect metastases at earlier stages. This enlarged the number of PCa patients diagnosed with a limited number of metastases, summarized as oligometastatic disease. These patients can be treated with androgen deprivation in combination with local-ablative radiotherapy or radiopharmaceuticals directed to metastatic sites. Unfortunately, the number of patients with disease recurrence is high due to the enormous heterogeneity within the oligometastatic patient population and the lack of available biomarkers with predictive potential for metastasis-directed radiotherapy. Another, so far unmet clinical need is the diagnosis of minimal residual disease before onset of clinical manifestation and/or early relapse after initial therapy. Here, monitoring of circulating and disseminating tumor cells in PCa patients during the course of radiotherapy may give us novel insight into how metastatic spread is influenced by radiotherapy and vice versa. In summary, this review critically compares current clinical concepts for metastatic PCa patients and discuss the implementation of recent preclinical findings improving our understanding of metastatic dissemination and radiotherapy resistance into standard of care.

Keywords: prostate cancer; radiotherapy; metastasis; circulating tumor cells; radiopharmacy

Permalink: https://www.hzdr.de/publications/Publ-33972
Publ.-Id: 33972


Guidelines for the use and interpretation of assays for monitoring autophagy (4th edition)

Klionsky, D. J.; Cordes, N.; Dubrovska, A.; Tong, C.-K.

In 2008, we published the first set of guidelines for standardizing research in autophagy. Since then, this topic has received increasing attention, and many scientists have entered the field. Our knowledge base and relevant new technologies have also been expanding. Thus, it is important to formulate on a regular basis updated guidelines for monitoring autophagy in different organisms. Despite numerous reviews, there continues to be confusion regarding acceptable methods to evaluate autophagy, especially in multicellular eukaryotes. Here, we present a set of guidelines for investigators to select and interpret methods to examine autophagy and related processes, and for reviewers to provide realistic and reasonable critiques of reports that are focused on these processes. These guidelines are not meant to be a dogmatic set of rules, because the appropriateness of any assay largely depends on the question being asked and the system being used. Moreover, no individual assay is perfect for every situation, calling for the use of multiple techniques to properly monitor autophagy in each experimental setting. Finally, several core components of the autophagy machinery have been implicated in distinct auto-phagic processes (canonical and noncanonical autophagy), implying that genetic approaches to block autophagy should rely on targeting two or more autophagy-related genes that ideally participate in distinct steps of the pathway. Along similar lines, because multiple proteins involved in autophagy also regulate other cellular pathways including apoptosis, not all of them can be used as a specific marker for bona fide autophagic responses. Here, we critically discuss current methods of assessing autophagy and the information they can, or cannot, provide. Our ultimate goal is to encourage intellectual and technical innovation in the field.

Keywords: Autophagosome; cancer; flux; LC3; lysosome; macroautophagy; neurodegeneration; phagophore; stress; vacuole

Permalink: https://www.hzdr.de/publications/Publ-33971
Publ.-Id: 33971


Surface Reactions Between LiHMDS, TMA and TMP Leading to Deposition of Amorphous Lithium Phosphate

Werbrouck, A.; Mattelaer, F.; Nisula, M.; Minjauw, M.; Munnik, F.; Dendooven, J.; Detavernier, C.

The treatment and coating of electrode/electrolyte interfaces is a promising route to increase lithiumion battery performance for next-generation energy storage. This work reports on the atomic layer deposition process combining lithium hexamethyl disilazide (LiHMDS) and trimethylphosphate (TMP), with an additional trimethylaluminum (TMA) pulse in between. Minimal traces of aluminum are observed, yet the deposited layer is amorphous instead of crystalline. The TMA-TMP interaction plays a key role in this process and is revealed by time-resolved full-range quadrupole mass spectrometry. We hypothesize that the interaction of unreacted OCH3 groups with TMA and the formation of Li4P2O7 units lead to higher growth and structural changes as compared to the phosphate process without TMA. The amorphous mix of Li4P2O7 and Li3PO4 units in the films grown with TMA benefits the conductive properties of the material: an ionic conductivity of 1.47±0:09·10−7 S/cm at 30°C, with an activation energy 0.58±0:02 eV is observed.

Related publications

Permalink: https://www.hzdr.de/publications/Publ-33970
Publ.-Id: 33970


ERCC2 gene single-nucleotide polymorphism as a prognostic factor for locally advanced head and neck carcinomas after definitive cisplatin-based radiochemotherapy

Guberina, M.; Sak, A.; Pöttgen, C.; Tinhofer-Keilholz, I.; Budach, V.; Balermpas, P.; von der Grün, J.; Michael Rödel, C.; Gkika, E.; Grosu, A.-L.; Abdollahi, A.; Debus, J.; Belka, C.; Pigorsch, S.; E. Combs, S.; Mönnich, D.; Zips, D.; De-Colle, C.; Welz, S.; Linge, A.; Lohaus, F.; Baretton, G.; Gauler, T.; Baumann, M.; Krause, M.; Schuler, M.; Bankfalvi, A.; Höing, B.; Lang, S.; Stuschke, M.

Identifying patients with locally advanced head and neck carcinoma on high risk of recurrence after definitive concurrent radiochemotherapy is of key importance for the selection for consolidation therapy and for individualized treatment intensification. In this multicenter study we analyzed recurrence-associated single-nucleotide polymorphisms (SNPs) in DNA repair genes in tumor DNA from 132 patients with locally advanced head and neck carcinoma (LadHnSCC). Patients were treated with definitive radiotherapy and simultaneous cisplatin-based chemotherapy at six partner sites of the German Cancer Consortium (DKTK) Radiation Oncology Group from 2005 to 2011. For validation, a group of 20 patients was available. Score selection method using proportional hazard analysis and leave-one-out cross-validation were performed to identify markers associated with outcome. The SNPs rs1799793 and rs13181 were associated with survival and the same SNPs and in addition rs17655 with freedom from loco-regional relapse (ffLRR) in the trainings datasets from all patients. The homozygote major rs1799793 genotype at the ERCC2 gene was associated with better (Hazard ratio (HR): 0.418 (0.234-0.744), p = 0.003) and the homozygote minor rs13181 genotype at ERCC2 with worse survival (HR: 2.074, 95% CI (1.177-3.658), p = 0.017) in comparison to the other genotypes. At the ffLRR endpoint, rs1799793 and rs13181 had comparable prognostic value. The rs1799793 and rs13181 genotypes passed the leave-one-out cross-validation procedure and associated with survival and ffLRR in patients with LadHnSCC treated with definitive radiochemotherapy. While findings were confirmed in a small validation dataset, further validation is underway within a prospective biomarker study of the DKTK.

Keywords: Cancer genetics; Prognostic markers

Permalink: https://www.hzdr.de/publications/Publ-33969
Publ.-Id: 33969


Correction: ERCC2 gene single-nucleotide polymorphism as a prognostic factor for locally advanced head and neck carcinomas after definitive cisplatin-based radiochemotherapy

Guberina, M.; Sak, A.; Pöttgen, C.; Tinhofer-Keilholz, I.; Budach, V.; Balermpas, P.; von der Grün, J.; Michael Rödel, C.; Gkika, E.; Grosu, A.-L.; Abdollahi, A.; Debus, J.; Belka, C.; Pigorsch, S.; E. Combs, S.; Mönnich, D.; Zips, D.; De-Colle, C.; Welz, S.; Linge, A.; Lohaus, F.; Baretton, G.; Gauler, T.; Baumann, M.; Krause, M.; Schuler, M.; Bankfalvi, A.; Höing, B.; Lang, S.; Stuschke, M.

The original version of this Article contained an error in the spelling of the author Eleni Gkika, which was incorrectly given as Eleni Gikka. As well as the author Stephanie E. Combs, this was incorrectly given as Stephanie Combs. Both have now been corrected in the PDF and HTML versions of the Article.

Permalink: https://www.hzdr.de/publications/Publ-33968
Publ.-Id: 33968


Joint EANM/SNMMI/ESTRO practice recommendations for the use of 2‑[18F]FDG PET/CT external beam radiation treatment planning in lung cancer V1.0

Vaz, S.; Adam, J.; Delgado Bolton, R.; Vera, P.; van Elmpt, W.; Herrmann, K.; Hicks, R.; Lievens, Y.; Santos, A.; Schöder, H.; Dubray, B.; Visvikis, D.; Troost, E. G. C.; de Geus-Oei, L.

Purpose 2-[18F]FDGPET/CT is of utmost importance for radiation treatment (RT) planning and response monitoring in lung cancer patients, in both non-small and small cell lung cancer (NSCLC and SCLC). This topic has been addressed in guidelines composed by experts within the feld of radiation oncology. However, up to present, there is no procedural guideline on this subject, with involvement of the nuclear medicine societies.
Methods A literature review was performed, followed by a discussion between a multidisciplinary team of experts in the different fields involved in the RT planning of lung cancer, in order to guide clinical management. The project was led by experts of the two nuclear medicine societies (EANM and SNMMI) and radiation oncology (ESTRO).
Results and conclusion This guideline results from a joint and dynamic collaboration between the relevant disciplines for this topic. It provides a worldwide, state of the art, and multidisciplinary guide to 2-[18F]FDG PET/CT RT planning in NSCLC and SCLC. These practical recommendations describe applicable updates for existing clinical practices, highlight potential faws, and provide solutions to overcome these as well. Finally, the recent developments considered for future application are also reviewed.

Keywords: Radiotherapy; EANM; SNMMI; ESTRO; 2-[18F]FDG PET; CT; Radiation therapy; Planning; Lung cancer

Permalink: https://www.hzdr.de/publications/Publ-33967
Publ.-Id: 33967


Correction: Görte et al. Comparative Proton and Photon Irradiation Combined with Pharmacological Inhibitors in 3D Pancreatic Cancer Cultures. Cancers 2020, 12, 3216

Görte, J.; Beyreuther, E.; Danen, E. H. J.; Cordes, N.

The authors wish to make the following corrections to this paper [...].

Permalink: https://www.hzdr.de/publications/Publ-33966
Publ.-Id: 33966


Toxicity and Efficacy of Local Ablative, Image-guided Radiotherapy in Gallium-68 Prostate-specific Membrane Antigen Targeted Positron Emission Tomography-staged, Castration-sensitive Oligometastatic Prostate Cancer: The OLI-P Phase 2 Clinical Trial

Hölscher, T.; Baumann, M.; Kotzerke, J.; Zöphel, K.; Paulsen, F.; Müller, A.-C.; Zips, D.; Koi, L.; Thomas, C.; Löck, S.; Krause, M.; Wirth, M.; Lohaus, F.

Background: Local ablative radiotherapy (aRT) of oligometastatic prostate cancer (PCa) is very promising and has become a focus of current clinical research.

Objective: We hypothesize that aRT is safe and effective in gallium-68 prostate-specific membrane antigen targeted positron emission tomography (PSMA-PET)-staged oligometastatic PCa patients.

Design, setting, and participants: A nonrandomized, prospective, investigator-initiated phase 2 trial recruited patients with oligometastatic PCa (five or fewer lymph node or osseous metastases) after local curative therapy, without significant comorbidity and androgen deprivation therapy (ADT), at two German centers from 2014 to 2018.

Intervention: All PSMA-PET-positive metastases were treated with aRT. No systemic therapy was initiated.

Outcome measurements and statistical analysis: The primary endpoint was treatment-related toxicity (grade ≥2) 24 mo after aRT. A one-sided single-sample test of proportions was planned to test whether the endpoint occurs in <15% of the patients. Key secondary endpoints were time to progression of prostate-specific antigen (PSA) and time to ADT, which were associated with potential prognostic factors by Cox regression.

Results and limitations: Of 72 patients, 63 received aRT (13% dropout rate). The median follow-up was 37.2 mo. No treatment-related grade ≥2 toxicity was observed 2 yr after treatment. The median time to PSA progression and time to ADT were 13.2 and 20.6 mo, respectively. Of the patients, 21.4% were free of PSA progression after 3 yr.

Conclusions: It was observed that aRT is safe, and midterm PSA progression and ADT-free time were achieved in one of five patients. Randomized clinical trials are indicated to further evaluate the option of delaying ADT in selected patients.

Patient summary: In this clinical trial, 63 patients with up to five metastases of prostate cancer without androgen deprivation therapy were included. We showed that local ablative radiotherapy is safe and that one in five patients had no recurrent prostate-specific antigen value after 3 yr. Local ablative radiotherapy might be an option to avoid systemic therapy in selected patients.

Keywords: Adult; Image guided Radiosurgery; Male; Neoplasm metastasis; Positron emission tomography; Prospective studies; Prostate-specific antigen; Prostatic neoplasms; Radiotherapy

Permalink: https://www.hzdr.de/publications/Publ-33965
Publ.-Id: 33965


High Sulfur in Primitive Arc Magmas, Its Origin and Implications

Zelenski, M.; S. Kamenetsky, V.; Nekrylov, N.; Kontonikas-Charos, A.

Sulfur contents in 98.5% of melt inclusions (MI) from calc-alkaline subduction basalts do not exceed 4000 ppm, whereas experimentally established limits of sulfur solubility in basaltic melts with high fO2 (characteristic of subduction zones, e.g., QFM + 2) surpass 14,000 ppm. Here we show that primitive (Mg# 62-64) subduction melts may contain high sulfur, approaching the experimental limit of sulfur solubility. Up to 11,700 ppm S was measured in olivine-hosted MI from primitive arc basalt from the 1941 eruption of the Tolbachik volcano, Kamchatka. These MI often contain magmatic sulfide globules (occasionally enriched in Cu, Ni, and platinum-group elements) and anhydrite enclosed within a brown, oxidized glass. We conclude that the ubiquitous low sulfur contents in MI may originate either from insufficient availability of sulfur in the magma generation zone or early magma degassing prior to inclusion entrapment. Our findings extend the measured range of sulfur concentrations in primitive calc-alkaline basaltic melts and demonstrate that no fundamental limit of 4000 ppm S exists for relatively oxidized subduction basalts, where the maximum sulfur content may approach the solubility limit determined by crystallization of magmatic anhydrite.

Keywords: primitive basalts; olivine; melt inclusions; sulfur; igneous petrology

Permalink: https://www.hzdr.de/publications/Publ-33964
Publ.-Id: 33964


Noble metals in arc basaltic magmas worldwide: A case study of modern and pre-historic lavas of the Tolbachik volcano, Kamchatka

Kutyrev, A.; Zelenski, M.; Nekrylov, N.; Savelyev, D.; Kontonikas-Charos, A.; S. Kamenetsky, V.

Platinum-group elements (PGE) and gold are a promising tool to assess the processes of
mantle melting beneath the subduction zones. However, fractionation processes in
magmas inevitably overwrite the initial metal budgets of magmas, making constraints
on the melting processes inconclusive. Moreover, little is still known about the geochemical
behavior of a particular metal in a single arc magmatic system, from mantle melting
towards magma solidification. Here we compare noble metals in lavas from several
eruptions of the Tolbachik volcano (Kamchatka arc) to better understand the effects of
magma differentiation, estimate primary melt compositions and make constraints on the
mantle melting. We show that Ir, Ru, Rh and, to a lesser extent, Pt are compatible during
magmatic differentiation. The pronounced incompatible behavior of Cu and Pd, observed
in Tolbachik magmas, rules out the significant influence of sulfide melts on the early
magmatic evolution in this particular case. Gold is also incompatible during magmatic
differentiation; however, its systematics can be affected by the inferred gold recycling in the
plumbing system of Tolbachik. Although the Tolbachik lavas show only slightly higher PGE
fractionation than in MORB, a notable negative Ru anomaly (higher Pt/Ru and Ir/Ru) is
observed. We attribute this to be a result of greater oxidation in the subarc mantle (by 1–4
log units), which promotes crystallization of Ru-bearing phases such as Fe3+-rich Cr-spinel
and laurite. The estimated Pd contents for the parental melt of the Tolbachik lavas
approaches 6.5 ppb. This is several times higher than reported MORB values (1.5 ±
0.5 ppb), suggesting the enrichment of Pd in the mantle wedge. Our results highlight
the influence of the subduction-related processes and mantle wedge refertilization on the
noble metal budgets of arc magmas.

Keywords: basalt; island arc and continental margin arc environment; platinum; PGE; gold; sulfide; primitive basalts; igneous petrology

Permalink: https://www.hzdr.de/publications/Publ-33963
Publ.-Id: 33963


Origin of alkali-rich volcanic and alkali-poor intrusive carbonatites from a common parental magma

F. Chayka, I.; S. Kamenetsky, V.; V. Vladykin, N.; Kontonikas-Charos, A.; R. Prokopyev, I.; Yu Stepanov, S.; P. Krasheninnikov, S.

The discrepancy between Na-rich compositions of modern carbonatitic lavas (Oldoinyo Lengai volcano) and alkali-poor ancient carbonatites remains a topical problem in petrology. Although both are supposedly thought to originate via fractional crystallization of a “common parent” alkali-bearing Ca-carbonatitic magma, there is a significant compositional gap between the Oldoinyo Lengai carbonatites and all other natural compositions reported (including melt inclusions in carbonatitic minerals). In an attempt to resolve this, we investigate the petrogenesis of Ca-carbonatites from two occurrences (Guli, Northern Siberia and Tagna, Southern Siberia), focusing on mineral textures and alkali-rich multiphase primary inclusions hosted within apatite and magnetite. Apatite-hosted inclusions are interpreted as trapped melts at an early magmatic stage, whereas inclusions in magnetite represent proxies for the post-cumulus interstitial environment. Melts obtained by heating and quenching the inclusions, show a progressive increase in alkali concentrations transitioning from moderately-alkaline Ca-carbonatites through to the calcite-nyerereite/fairchildite peritectic, and finally towards Oldoinyo Lengai lava compositions. These results give novel empirical evidence supporting the view that Na-carbonatitic melts, similar to those of the Oldoinyo Lengai, may form via fractionation of a moderately alkaline Ca-carbonatitic melt, and therefore provide the “missing piece” in the puzzle of the Na-carbonatite’s origin. In addition, we conclude that the compositions of the Guli and Tagna carbonatites were in fact alkali-rich at the solidus, but were subsequently altered by replacement of alkaline assemblages by calcite and dolomite.

Keywords: Carbonatites; Melt inclusions; Igneous petrology

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Permalink: https://www.hzdr.de/publications/Publ-33962
Publ.-Id: 33962


Trajectory-dependent electronic excitations of keV ions

Lohmann, S.; Holeňák, R.; Primetzhofer, D.

We present experiments directly demonstrating the significance of charge-exchange events for the energy deposition of ions with velocities below the Bohr velocity. The observed effects lead to a drastic trajectory-dependence of the specific energy loss.
Experiments were performed with the time-of-flight medium energy ion scattering set-up at Uppsala University [1]. We employed pulsed beams of singly charged ions with masses ranging from 1 (H+) to 40 u (Ar+) and energies between 20 and 350 keV. Ions were transmitted through self-supporting Si(100) nanomembranes and detected behind the sample. We assessed the energy and angular distributions of deflected particles for different alignments of the initial beam direction with the crystal axes and planes. A set-up for measuring the exit charge state was constructed to support the analysis [2].
For all ions we observe lower electronic stopping for channelled trajectories as compared to random ones as shown in Fig. 1 [3]. For protons, this difference is explained by increasing contributions of core-electron excitations more likely to happen at small impact parameters accessible only in random geometry. For heavier ions, core-electron excitations at employed ion velocities are inefficient and we, therefore, explain these results by reionisation events occurring in close collisions of ions with target atoms [4]. These events in turn result in trajectory-dependent mean charge states, which heavily affects the energy loss, and could be confirmed by first qualitative measurements of the trajectory dependence of exit charge states. The simplicity of our experimental geometry leads to results that can serve as excellent benchmark systems for calculations using time-dependent density functional theory.

References
[1] M. A. Sortica et al., Nucl. Instrum. Methods Phys. Res. B, 463 (2020) 16-20.
[2] R. Holeňák et al., Vacuum, 185 (2021) 109988.
[3] S. Lohmann et al., Phys. Rev. A, 102 (2020) 062803.
[4] S. Lohmann and D. Primetzhofer, Phys. Rev. Lett., 124 (2020) 096601.

  • Lecture (Conference)
    Applied Nuclear Physics Conference, 12.-16.09.2021, Prague, Czech Republic

Permalink: https://www.hzdr.de/publications/Publ-33961
Publ.-Id: 33961


Ion-electron dynamics studied in a 3D-transmission approach

Lohmann, S.; Holeňák, R.; Grande, P. L.; Primetzhofer, D.

We present experiments demonstrating trajectory-dependent electronic excitations at low ion velocities attributed to charge-exchange events. Experiments were performed with the time-of-flight medium energy ion scattering set-up at Uppsala University [1]. We employed pulsed beams of singly charged ions with masses from 1 (H+) to 40 u (Ar+) and energies between 20 and 300 keV. Ions are transmitted through self-supporting Si(100) nanomembranes and detected behind the sample. Fig. 1 demonstrates our experimental approach, in which ion energy loss is measured together with angular distributions for different beam-crystal alignments. We have analysed both trajectory-dependent electronic stopping and electronic energy-loss straggling. Our results show higher electronic stopping for random than for channelled trajectories for all studied ions [2]. For ions heavier than protons, direct core-electron excitations at employed ion velocities are inefficient. We, therefore, explain our observation by reionisation events occurring in close collisions of ions with target atoms mainly accessible in random geometry [3]. These events result in trajectory-dependent mean charge states, which heavily affects the energy loss. The electronic energy-loss straggling likewise exhibits a strong dependence on ion type, velocity and trajectory. For all ions, straggling in random geometry is higher than in channelling orientation. While for He straggling increases with ion velocity, for B travelling along random trajectories a minimum is observed in the studied velocity range. We compare experimental results for these two ions with predictions by the Chu model and transport cross section calculations (Penn-TCS model). We provide strong evidence that electron-hole pair creation alone cannot explain electronic excitations by slow ions other than protons. Especially for heavy ions, additional energy-loss processes such as charge exchange and autoionisation including possible alterations of the scattering potential [4] have to be taken into account.
References
[1] M. A. Sortica et al., Nucl. Instrum. Methods Phys. Res. B, 463 (2020) 16-20.
[2] S. Lohmann et al., Phys. Rev. A, 102 (2020) 062803.
[3] S. Lohmann and D. Primetzhofer, Phys. Rev. Lett., 124, (2020) 096601.
[4] R. A. Wilhelm and P. L. Grande, Communications Physics, 2 (2019) 89.

  • Invited lecture (Conferences) (Online presentation)
    27th International Symposium on Ion-Atom Collisions (ISIAC), 14.-16.07.2021, Online, Online

Permalink: https://www.hzdr.de/publications/Publ-33960
Publ.-Id: 33960


Treatment Planning and Dose Verification for Combined Internal and External Radiotherapy (CIERT)

Freudenberg, R.; Hartmann, H.; Andreeff, M.; Oehme, L.; Leichtner, T.; Fischer, A.; Paulus, T.; Krause, M.; Kotzerke, J.

Aim: The combined internal and external radiotherapy (CIERT) take advantage of the benefits from radionuclide therapy and external beam irradiation. These include steep dose gradients and a low toxicity to normal tissue due to the use of unsealed radioisotopes as well as homogeneous dose distribution within the tumor due to external beam irradiation. For a combined irradiation planning, an infrastructure has to be developed that takes into account the dose contributions from both modalities. A physical verification of the absorbed dose distribution should follow by measurements using OSL detectors.

Method: Internal irradiation was performed using Re-188 in a cylindrical phantom with three inserts. SPECT images were acquired to calculate the internal dose using the software STRATOS. The dose distribution was exported as DICOM-RT data and imported in the software Pinnacle. Based on the internal dose distribution the external irradiation using 6 MV photons was planned. The dose contributions of both modalities separately as well as for combined irradiation was measured using OSL detectors made out of Beryllium oxide.

Results: The planed doses of combined irradiation (1 Gy, 2 Gy, 4 Gy) could be verified within the uncertainty of the detectors. The mean energy response to Re-188 was (88.6 ± 2.4) % with respect to the calibration with 200 kV X-ray irradiation. The energy response to 6 MV photons was (146.0 ± 4.9) %.

Conclusion: A workflow for the treatment planning of combined internal and external radiotherapy has been developed and tested. Measurements verified the calculated doses. Therefore, the physical and technical basis for the dosimetry of combined irradiation were worked out.

Keywords: CIERT; kombinierte Bestrahlung; OSL; Dosimetrie

Permalink: https://www.hzdr.de/publications/Publ-33959
Publ.-Id: 33959


In reply to the Letter to the Editor by Chen and Lui regarding "Radiotherapy enhances uptake and efficacy of 90 Y-cetuximab: A preclinical trial" by A Dietrich et al

Dietrich, A.; Andreeff, M.; Koi, L.; Bergmann, R.; Schubert, M.; Schreiner, L.; Löck, S.; Sihver, W.; Freudenberg, R.; Hering, S.; Pietzsch, H.-J.; Steinbach, J.; Kotzerke, J.; Baumann, M.; Krause, M.

It is the reply to the Letter to the Editor by Chen and Lui regarding "Radiotherapy enhances uptake and efficacy of 90 Y-cetuximab: A preclinical trial" by A Dietrich et al.
Abstract: Background and purpose: Systemic molecular radiotherapy utilizes internal irradiation by radionuclide-labeled tumor-targeting agents with the potential to destroy (micro-)metastases. However, doses that are applicable in solid tumors do not reach the levels nessecary for tumor control. Thus, the combination of molecular and external radiotherapy is a promising treatment strategy, as enhanced tumor doses can be delivered with and without minor overlapping toxicities. Here, we combined a 90Y-labeled anti-EGFR antibody (Cetuximab) with clinically relevant fractionated radiotherapy in a preclinical trial using head and neck squamous cell carcinoma xenograft tumors.

Permalink: https://www.hzdr.de/publications/Publ-33958
Publ.-Id: 33958


Efficient Heat Shock Response Affects Hyperthermia-Induced Radiosensitization in a Tumor Spheroid Control Probability Assay

Chen, O.; Michlíková, S.; Eckhardt, L.; Wondrak, M.; M. De Mendoza, A.; Krause, M.; D. McLeod, D.; A. Kunz-Schughart, L.

Hyperthermia (HT) combined with irradiation is a well-known concept to improve the curative potential of radiotherapy. Technological progress has opened new avenues for thermoradiotherapy, even for recurrent head and neck squamous cell carcinomas (HNSCC). Preclinical evaluation of the curative radiosensitizing potential of various HT regimens remains ethically, economically, and technically challenging. One key objective of our study was to refine an advanced 3-D assay setup for HT + RT research and treatment testing. For the first time, HT-induced radiosensitization was systematically examined in two differently radioresponsive HNSCC spheroid models using the unique in vitro "curative" analytical endpoint of spheroid control probability. We further investigated the cellular stress response mechanisms underlying the HT-related radiosensitization process with the aim to unravel the impact of HT-induced proteotoxic stress on the overall radioresponse. HT disrupted the proteome's thermal stability, causing severe proteotoxic stress. It strongly enhanced radiation efficacy and affected paramount survival and stress response signaling networks. Transcriptomics, q-PCR, and western blotting data revealed that HT + RT co-treatment critically triggers the heat shock response (HSR). Pre-treatment with chemical chaperones intensified the radiosensitizing effect, thereby suppressing HT-induced Hsp27 expression. Our data suggest that HT-induced radiosensitization is adversely affected by the proteotoxic stress response. Hence, we propose the inhibition of particular heat shock proteins as a targeting strategy to improve the outcome of combinatorial HT + RT.

Keywords: head and heck squamous cell carcinomas (HNSCC); heat shock proteins (Hsps); hyperthermia; proteotoxic stress; radiation therapy; spheroids

Permalink: https://www.hzdr.de/publications/Publ-33957
Publ.-Id: 33957


Dual role of ER stress in response to metabolic co-targeting and radiosensitivity in head and neck cancer cells

Chen, O.; Manig, F.; Lehmann, L.; Sorour, N.; Löck, S.; Yu, Z.; Dubrovska, A.; Baumann, M.; M. Kessler, B.; Stasyk, O.; A. Kunz-Schughart, L.

Arginine deprivation therapy (ADT) is a new metabolic targeting approach with high therapeutic potential for various solid cancers. Combination of ADT with low doses of the natural arginine analog canavanine effectively sensitizes malignant cells to irradiation. However, the molecular mechanisms determining the sensitivity of intrinsically non-auxotrophic cancers to arginine deficiency are still poorly understood. We here show for the first time that arginine deficiency is accompanied by global metabolic changes and protein/membrane breakdown, and results in the induction of specific, more or less pronounced (severe vs. mild) ER stress responses in head and neck squamous cell carcinoma (HNSCC) cells that differ in their intrinsic ADT sensitivity. Combination of ADT with canavanine triggered catastrophic ER stress via the eIF2α-ATF4(GADD34)-CHOP pathway, thereby inducing apoptosis; the same signaling arm was irrelevant in ADT-related radiosensitization. The particular strong supra-additive effect of ADT, canavanine and irradiation in both intrinsically more and less sensitive cancer cells supports the rational of ER stress pathways as novel target for improving multi-modal metabolic anti-cancer therapy.

Keywords: 3-D culture; Arginine-deprivation therapy; Canavanine; ER stress; Head and neck squamous carcinoma; Metabolic targeting; Radiosensitization

Permalink: https://www.hzdr.de/publications/Publ-33956
Publ.-Id: 33956


Data publication: Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations

Lokamani, M.; Kelling, J.; Ohmann, R.; Meyer, J.; Kühne, T.; Cuniberti, G.; Wolf, J.; Juckeland, G.; Huhn, T.; Zahn, P.; Moresco, F.; Gemming, S.

Bei diesem Datensatz handelt es sich um die Grundzustandsstruktur von PEEB auf Au(111) und die Inputdatei für DFTB+.

Keywords: DFTB; 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB); STM; High-Throughput; Meta-Structures

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Permalink: https://www.hzdr.de/publications/Publ-33955
Publ.-Id: 33955


Conceptual design report for the LUXE experiment

Abramowicz, H.; Hernandez Acosta, U.; Altarelli, M.; Assmann, R.; Bai, Z.; Behnke, T.; Benhammou, Y.; Blackburn, T.; Boogert, S.; Borysov, O.; Borysova, M.; Brinkmann, R.; Bruschi, M.; Burkart, F.; Büßer, K.; Cavanagh, N.; Davidi, O.; Decking, W.; Dosselli, U.; Elkina, N.; Fedotov, A.; Firlej, M.; Fiutowski, T.; Fleck, K.; Gostkin, M.; Grojean, C.; Andrew Hallford, J.; Harsh, H.; Hartin, A.; Heinemann, B.; Heinzl, T.; Helary, L.; Hoffmann, M.; Huang, S.; Huang, X.; Idzik, M.; Ilderton, A.; Magdalena Jacobs, R.; Kämpfer, B.; King, B.; Lakhno, H.; Levanon, A.; Levy, A.; Levy, I.; List, J.; Lohmann, W.; Ma, T.; John Macleod, A.; Malka, V.; Meloni, F.; Mironov, A.; Morandin, M.; Moron, J.; Negodin, E.; Perez, G.; Pomerantz, I.; Poeschl, R.; Prasad, R.; Quere, F.; Ringwald, A.; Roedel, C.; Rykovanov, S.; Salgado, F.; Santra, A.; Sarri, G.; Saevert, A.; Sbrizzi, A.; Schmitt, S.; Schramm, U.; Schuwalow, S.; Seipt, D.; Shaimerdenova, L.; Shchedrolosiev, M.; Skakunov, M.; Soreq, Y.; Streeter, M.; Swientek, K.; Tal Hod, N.; Tang, S.; Teter, T.; Thoden, D.; Titov, A.; Tolbanov, O.; Torgrimsson, G.; Tyazhev, A.; Wing, M.; Zanetti, M.; Zarubin, A.; Zeil, K.; Zepf, M.; Zhemchukov, A.

This Conceptual Design Report describes LUXE (Laser Und XFEL Experiment), an experimental campaign that aims to combine the high-quality and high-energy electron beam of the European XFEL with a powerful laser to explore the uncharted terrain of quantum electrodynamics characterised by both high energy and high intensity. We will reach this hitherto inaccessible regime of quantum physics by analysing high-energy electron-photon and photon-photon interactions in the extreme environment provided by an intense laser focus. The physics background and its relevance are presented in the science case which in turn leads to, and justifies, the ensuing plan for all aspects of the experiment: Our choice of experimental parameters allows (i) field strengths to be probed where the coupling to charges becomes non-perturbative and (ii) a precision to be achieved that permits a detailed comparison of the measured data with calculations. In addition, the high photon flux predicted will enable a sensitive search for new physics beyond the Standard Model. The initial phase of the experiment will employ an existing 40 TW laser, whereas the second phase will utilise an upgraded laser power of 350 TW. All expectations regarding the performance of the experimental set-up as well as the expected physics results are based on detailed numerical simulations throughout.

Keywords: energy: high; photon photon: interaction; new physics: search for; electron: beam; photon: flux; laser; quantum electrodynamics; numerical calculations: Monte Carlo; proposed experiment

Permalink: https://www.hzdr.de/publications/Publ-33954
Publ.-Id: 33954


From conventional to unconventional superconductivity

Wosnitza, J.

  • Invited lecture (Conferences)
    Quantum Matter Bordeaux School 2021, 15.-19.11.2021, Bordeaux, Frankreich

Permalink: https://www.hzdr.de/publications/Publ-33953
Publ.-Id: 33953


Verflüssigung von Wasserstoff durch magnetische Kühlung

Gottschall, T.

Magnetische Materialien ändern ihre Temperatur, wenn sie einem Magnetfeld ausgesetzt werden. Dieser sogenannte magnetokalorische Effekt lässt sich nutzen, um alternative Kühlkonzepte zu entwickeln. Während in den letzten Jahren der wissenschaftliche Fokus auf der Kühlung nahe Raumtemperatur lag, ist kürzlich die magnetische Verflüssigung von Wasserstoff als Anwendungsgebiet stärker ins Blickfeld gerückt. Die konventionelle Herstellung von Flüssigwasserstoff ist ein äußerst energieintensiver Prozess. Effizienzsteigerungen sind durch den Einsatz maßgeschneiderter magnetischer Materialien und hoher Magnetfelder möglich. In diesem Beitrag werden die physikalischen Grundlagen der magnetischen Kühlung diskutiert und ausgewählte magnetokalorische Materialklassen vorgestellt. Des Weiteren werden die technologischen Herausforderungen und Vorteile thematisiert.

  • Invited lecture (Conferences)
    Deutsche Kälte-und Klimatagung 2021 Dresden, 19.11.2021, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-33952
Publ.-Id: 33952


Magnetic cooling: from materials to application

Gottschall, T.

With the world's increasingly affluent population demanding more comfortable living and working conditions, it is vital that we address the development of much more efficient cooling technologies as an urgent priority. An alternative approach is based on solid-state refrigeration by one of the caloric effects – electrocaloric, magnetocaloric, barocaloric or elastocaloric - where the material's temperature is forced to change under the application of an electrical, magnetic, or mechanical field. However, there is also the possibility to combine these different effects in a beneficial way, in the so-called multicaloric cooling cycle. Magnetic Ni-Mn-based Heusler alloys are ideally suited for multicaloric applications due to their coupled magnetostructural transformation between martensite and austenite. In this work, we discuss the current progress in the characterization of these materials for novel cooling technologies.

  • Invited lecture (Conferences) (Online presentation)
    Phd-Retreat CRC 270, 02.12.2021, Darmstadt, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-33950
Publ.-Id: 33950


Magnetic properties and microstructure of Sm5Fe17-based composite magnets

Dirba, I.; Sepehri-Amin, H.; Skokov, K.; Scurschii, I.; Hono, K.; Gutfleisch, O.

We have investigated synthesis, magnetic properties and microstructure of Sm5Fe17-based hard magnetic phase with a Sm20Fe70Ti10 composition. Ultrahigh coercivities, μ0Hc = 7.18 T at room temperature and μ0Hc = 8.86 T at 10 K, have been achieved. The room-temperature coercivity, determined from high-field pulse measurements, reaches 35 % of the anisotropy field μ0Ha = 20.7±0.8 T. Further, it is demonstrated that a coercivity of 2.18 T is maintained even at 500 K. The Curie temperature Tc of Sm20Fe70Ti10 is 577 K and the calculated exchange stiffness parameter A is 7.72 pJ/m. Detailed transmission electron microscopy investigations show a two-phase microstructure consisting of the Sm6Fe17-based hard magnetic matrix phase with grain size below 200 nm and finer, below 100 nm, Fe2Ti grains. Majority of the Fe2Ti phase is located at the grain boundaries with some finer inclusions found also inside the 5:17 grains. Despite the high fraction of the Fe2Ti grains, nearly single-phase demagnetization loops are observed. In order to enhance Ms, the effect of Ti content on phase constitution, magnetic properties and microstructure was studied in detail. Ms increases and Hc decreases for the Ti-lean compositions.

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Permalink: https://www.hzdr.de/publications/Publ-33949
Publ.-Id: 33949


Anisotropic magnetization, critical temperature, and paramagnetic Curie temperature in the highly anisotropic magnetic Heusler compound Rh2CoSb

He, Y.; Sibille, R.; Chen, D.; Kroder, J.; Helm, T.; Schnelle, W.; Felser, C.; Fecher, G. H.

The paramagnetic Curie temperature θp is a concept that describes the magnetic ordering temperature in the well-established Curie-Weiss law. Despite the successful explanations of the magnetic behavior, the anisotropy is not usually considered. Although anisotropic θp has been reported for several layered antiferromagnetic or ferrimagnetic materials owing to the orientation-dependent exchange, in ferromagnetic systems, θp was thought to be almost isotropic for decades, and the occasionally reported small difference has remained unexplained. In this paper, we experimentally report the anisotropic magnetization, critical temperature, and paramagnetic Curie temperature in highly anisotropic magnetic Rh2CoSb caused by a large magnetocrystalline anisotropy. The saturation magnetization along the c axis is 25% larger than that along the a axis. The critical temperature and paramagnetic Curie temperature along the c axis are 6 and 15 K higher than those along the a axis, respectively, as deduced from the Arrott plots and inverse susceptibility. A simple modification of the Curie-Weiss law was made to calculate the anisotropic θp, which well explains not only Rh2CoSb, but also many other previously reported ferromagnetic materials.

Permalink: https://www.hzdr.de/publications/Publ-33948
Publ.-Id: 33948


Experimental Investigation of Na-Zn Molten Salt Batteries

Weber, N.; Lee, J.; Monrrabal Marquez, G.; Sarma, M.; Weier, T.; Gebarowski, W.; Kjos, O.; Sommerseth, C.; Heinz, M.; Salvo, M.; Smeacetto, F.; Ding, W.

High-temperature batteries with molten metal electrodes have been explored for more than 50 years. Today, three such devices are commercially available: the sodium-sulphur battery, the ZEBRA (or Na-NiCl2) battery and the Ca-Sb liquid metal battery. In view of the need to integrate large amounts of renewable energy into the electric grid, several alternative stationary energy storage technologies are currently being explored. The main objective of this research is to reduce the storage price and improve the lifetime, sustainability and recyclability of these devices. Within the Horizon 2020 project SOLSTICE1, two different Na-Zn molten salt batteries are currently being developed. While the first cell operates with a solid ceramic electrolyte at 300°C, the second employs a fully liquid electrolyte working at 600°C.
The talk will give an overview of the working principle, challenges and opportunities of the Na-Zn battery concept also highlighting the fluid dynamic aspects of battery operation. Some first experimental results, which have been obtained during the last year, will be presented.

  • Lecture (Conference)
    PAMIR International Conference on Fundamental and Applied MHD, 04.07.2022, Krakau, Polen

Permalink: https://www.hzdr.de/publications/Publ-33947
Publ.-Id: 33947


New Method to Correct Energy Losses of Wire-Mesh Sensor Data

de Assis Dias, F.; Wiedemann, P.; Schleicher, E.; Da Silva, M. J.; Hampel, U.

Capacitance wire-mesh sensor is a multielectrode instrument for the measurement of multiphase flows. Since it was originally designed to measure fluids with no or very small conductivities, the sensor may suffer from energy losses when used to measure mixtures with conductivity greater than 100 µS/cm. Consequently, when derived flow parameters are estimated from WMS raw data, unphysical results may be obtained, i.e. negative phase fraction. Threshold methods are commonly employed to cut-off such negative values. However, such approaches work well only for flow regimes where the phases are almost binary, e.g. stratified flows. For this reason, we present a new arrangement and a new method to correct energy losses of a capacitance WMS, which generates reliable data also for complex phase fraction distributions. In the new arrangement, an additional transmitter wire is placed outside the flow domain forming external flow-independent crossing-points. Thus, the change in readings of the external crossing points are used to estimate the loss factor of each receiver wire, which in turn are employed to compensate the energy loss of each local measurement. Experimental and numerical results suggest that the new method is fundamental to expand the conductivity range of capacitance WMS and to measure complex flow structures, i.e. emulsions, foam, ionic tracers, etc. In the examples presented in this paper, deviations of some local measurements were reduced from the range of 20% to less than 3.3%.

Keywords: wire-mesh sensor; multiphase flow; energy loss correction

  • Open Access Logo Contribution to proceedings
    10th World Congress on Industrial Process Tomography (WCIPT), 13.-16.09.2021, Virtual meeting, Virtual meeting
    Proceedings of the 10th World Congress on Industrial Process Tomography

Permalink: https://www.hzdr.de/publications/Publ-33945
Publ.-Id: 33945


New limits on double-beta decay of 190Pt and 198Pt

Danevich, F. A.; Hult, M.; Junghans, A.; Kasperovych, D. V.; Kropivyansky, B. N.; Lutter, G.; Marissens, G.; Polischuk, O. G.; Romaniuk, M. V.; Stroh, H.; Tessalina, S.; Tretyak, V. I.; Ware, B.

A search for double-beta decay of 190Pt and 198Pt
with emission of γ -ray quanta was realized at the HADES
underground laboratory with a 148 g platinum sample measured
by two ultralow-background HPGe detectors over 8946
h. The isotopic composition of the platinum sample has
been measured with high precision using inductively coupled
plasma mass spectrometry. New lower limits for the
half-lives of 190Pt relative to different channels and modes
of the decays were set on the level of lim T1/2 ∼ 10^14–10^16
year. A possible exact resonant 0νKN transition to the 1,2
1326.9 keV level of 190Os is limited for the first time as
T1/2 ≥ 2.5 × 10^16 year. A new lower limit on the double beta
decay of 198Pt to the first excited level of 198Hg was set
as T1/2 ≥ 3.2 × 10^19 year, one order of magnitude higher
than the limit obtained in the previous experiment.

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Permalink: https://www.hzdr.de/publications/Publ-33943
Publ.-Id: 33943


Pre-treatment visualization of predicted radiation-induced acute alopecia in brain tumour patients

In’T Ven, L.; Compter, I.; van Eijsden, K.; Zindler, J.; Swinnen, A.; de Ruysscher, D.; Rozema, T.; Troost, E. G. C.; Eekers, D.

Background and purpose: Temporary alopecia is a common side-effect in brain tumour patients receiving cranial radiotherapy with a significant psychological burden for the affected patient. The purpose of this study was to generate a method in our treatment planning system (TPS) to visualize the expected radiation-induced alopecia 4 weeks after treatment, in order to inform the patients thereupon before the start of radiotherapy.
Material and methods: A pilot study was conducted in ten patients receiving hypo- (HF) or conventionally fractionated (CF) photon beam Volumetric Modulated Arc Therapy (VMAT) for an intracranial lesion. Dose calculations were correlated to visible alopecia four weeks after the end of treatment to create a structure predictive of alopecia in our TPS. These alopecia structures for both fractionation schedules were validated in two cohorts of 69 HF and 78 CF patients undergoing radiotherapy between 2016 and 2019.
Results: In the pilot cohort, a total physical dose of 4 Gy for HF and 12.6 Gy for CF radiotherapy were found to be predictive of alopecia 4 weeks after treatment. Applying these doses to our validation cohort, we found an accurate prediction of alopecia in 59/69 (86%) HF and 73/78 (96%) CF patients. For the total patient group of 147 patients, the predicted amount of alopecia was accurate in 90% of the cases. All inaccurate predictions overestimated the expected extent of alopecia.
Conclusion: The presented straightforward method to visualize predicted alopecia 4 weeks after treatment has proven to predict the extent alopecia highly accurate in the vast majority of patients. Sharing these results with the patients pre-treatment may result in stress reduction before cranial irradiation.

Keywords: Radiotherapy; neuro-oncology; brain tumour; alopecia; hair loss; prediction

Permalink: https://www.hzdr.de/publications/Publ-33942
Publ.-Id: 33942


Data-Driven Quest for Two-Dimensional Non-van der Waals Materials

Friedrich, R.; Ghorbani-Asl, M.; Curtarolo, S.; Krasheninnikov, A. V.

Two-dimensional (2D) materials are frequently associated with the sheets forming bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction between the sheets have also been the main criteria in the computational search for new 2D systems, predicting ∼2000 exfoliable compounds. However, some representatives of a new type of non-vdW 2D systems, without layered 3D analogues, were recently manufactured. For this novel materials class, data-driven design principles are still missing. Here, we outline a set of 8 binary and 20 ternary candidates by filtering the AFLOW-ICSD database according to structural prototypes. The oxidation state of the surface cations regulates the exfoliation energy with low oxidation numbers leading to weak bonding - a useful descriptor to obtain novel 2D materials also providing clear guidelines for experiments. A vast range of appealing electronic, optical, and magnetic properties make the candidates attractive for various applications and particularly spintronics.

Keywords: 2D materials; exfoliation; data-driven research; computational materials science; high-throughput computing

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Permalink: https://www.hzdr.de/publications/Publ-33938
Publ.-Id: 33938


Beitrag zur Abschätzung der Recyclingfähigkeit von Multi-Material-Strukturen: Numerische Modellierung der Aufschlusszerkleinerung

Heibeck, M.; Richter, J.; Mütze, T.; Rudolph, M.; Hornig, A.; Modler, N.; Reuter, M.; Filippatos, A.

Hintergrund: Eine zunehmende Anzahl von Produkten von Fahrzeugen bis Haushaltsgeräten besteht aus Multi-Material Strukturen, die Verbindungen zwischen unterschiedlichen Werkstof-fen enthalten. Diese Verbindungen müssen im Recycling meist wieder aufgeschlossen wer-den, um hohe Recyclingraten für alle eingesetzten Werkstoffe zu erzielen. Typischerweise erfolgt der Aufschluss von Materialien durch mechanische Zerkleinerungsprozesse, bei denen die Recycler konstruktive und prozesstechnische Parameter auf vorliegende Strukturen und Materialverbindungen anpassen und optimieren. Für nachhaltige Recycling-Lösungen sind neben der Recyclingindustrie aber auch Produkthersteller bereits in der Konstruktionsphase mit einzubeziehen, da ihre Designentscheidungen die Recyclingfähigkeit stark beeinflusst. Derzeit fehlen jedoch meist Methoden, um die Auswirkungen von Designentscheidungen auf das Aufschlussverhalten abzuschätzen. Die Finite Elemente Analyse könnte eine vielverspre-chende Lösung sein.
Fragestellung: Welche Möglichkeiten und Grenzen gibt es derzeit bei der Anwendung der Finiten Elemente Methode zur Untersuchung der Aufschlusszerkleinerung von Multi-Material-Strukturen?
Methodik & Durchführung: Mithilfe der Finiten Elemente (FE) Methode wurde ein physika-lisch basiertes, numerisches Modell der Aufschlusszerkleinerung entwickelt. Das Modell wur-de für die Zerkleinerung von Prüfkörpern aus der Automobilbranche (Metall-Kunststoff-Verbünde) in einem Rotorreißer eingesetzt. Für die FE-Modellierung wurde die Software LS-DYNA verwendet und Materialmodelle, welche die Plastizität und das Versagen der beteilig-ten Werkstoffe sowie deren Kontaktstellen berücksichtigen. Die Simulation wurde für ver-schiedene Lastfälle durchgeführt, die aus unterschiedlichen Orientierungen des Prüfkörpers im Rotorreißers resultieren. Numerische Ergebnisse wurden mit experimentellen Ergebnissen grundlegender Zerkleinerungsversuche verglichen.
Ergebnisse: Erste Ergebnisse zeigen eine hohe Übereinstimmung zwischen experimentellen und numerischen Ergebnissen im Bereich des plastischen Verformungsverhaltens duktiler Werkstoffe sowie beim Versagensverhalten.
Wissenschaftlicher Beitrag: Die Finite Elemente Methode ist ein gängiges Tool in der Kon-struktionsphase von Produkten, um z. B. das Strukturverhalten in verschiedenen Belastungssi-tuationen abschätzen zu können. Neuwertig ist die Anwendung der FE Methode zur Modellie-rung des Zerkleinerungsprozesses beim Recycling von Multi-Material-Strukturen. Die Methode leistet einen Beitrag dazu, dass Konstrukteure zukünftig schon im Designstadium das Auf-schlussverhalten und die Recyclingfähigkeit von Produkten abschätzen können.

  • Lecture (Conference)
    11. DGAW-Wissenschaftskongress "Abfall- und Ressourcenwirtschaft", 17.-18.03.2022, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-33937
Publ.-Id: 33937


Aufschlusszerkleinerung beim Recycling von Multi-Material-Strukturen: Experimentelle und numerische Untersuchungen

Heibeck, M.; Richter, J.; Mütze, T.; Rudolph, M.; Hornig, A.; Modler, N.; Reuter, M.; Filippatos, A.

Eine zunehmende Anzahl von Gebrauchsgütern, von Fahrzeugen bis Haushaltsgerä-ten, besteht aus Multi-Material Strukturen. Sie enthalten Verbindungen zwischen un-terschiedlichen Materialien, die für Herstellung und Nutzungsphase eines Produktes wichtige Funktionen erfüllen, aber im Recycling meist wieder aufgeschlossen werden müssen, um hohe Recyclingraten für alle verbauten Materialien zu erzielen. Typi-scherweise erfolgt der Aufschluss von Materialien durch mechanische Zerkleine-rungsprozesse, bei denen die Recycler konstruktive und prozesstechnische Parame-ter auf vorliegende Strukturen und Materialverbindungen anpassen und optimieren. Für nachhaltige Recycling-Lösungen sind neben der Recyclingindustrie aber auch Produkthersteller bereits in der Konstruktionsphase mit einzubeziehen, da ihre Desig-nentscheidungen die Recyclingfähigkeit stark beeinflusst. Derzeit fehlen jedoch meist Methoden, um die Auswirkungen von Designentscheidungen auf das Aufschlussver-halten abzuschätzen.
Vor diesem Hintergrund wird im Rahmen des BMBF-Projekts Circular by Design un-tersucht, welche Parameter bereits während der Bauteilentwicklung beeinflussbar sind, um den Materialaufschluss bei der mechanischen Aufbereitung zu optimieren, ohne Funktion und Lebensdauer der Struktur in der Nutzungsphase zu beeinträchti-gen. Dazu wurden in einem Rotorreißer grundlegende Versuche an Prüfkörpern aus der Automobilbranche zum Einfluss verschiedener Verbindungscharakteristika auf das Aufschlussverhalten durchgeführt. Wegen der aufwändigen experimentellen Datener-hebung aufgrund hoher Parametervariabilität im Produktdesign und Zerkleinerungs-prozess wurde zudem mithilfe der Finiten Elemente Methode (FEM) ein physikalisch basiertes, numerisches Modell der Aufschlusszerkleinerung entwickelt.
Für die FEM-Modellierung wurde die Software LS-DYNA verwendet und Materialmo-delle, welche die Plastizität und das Versagen der beteiligten Werkstoffe sowie deren Kontaktstellen berücksichtigen. Die Simulation wurde für verschiedene Lastfälle durchgeführt, welche beispielsweise unterschiedliche Orientierungen des Prüfkörpers im Rotorreißer abbilden. Im vorliegenden Beitrag werden experimentelle und erste numerische Ergebnisse am Beispiel einer Metall-Kunststoff-Hybridstruktur vorgestellt.

  • Poster (Online presentation)
    Jahrestreffen der ProcessNet-Fachgruppen Mehrphasenströmungen, Mechanische Flüssigkeitsabtrennung sowie Zerkleinern und Klassieren, 21.-22.02.2022, online, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-33936
Publ.-Id: 33936


The influence of thermoelectric magnetohydrodynamics in microstructure evolution

Kao, A.; Attwood, R.; Clark, S.; Eckert, S.; Fan, X.; Gan, T.; Lee, P. D.; Pericleous, K.; Shevchenko, N.; Soar, P.; Tonry, C.

The application of a static magnetic field to alloy solidification has been shown to significantly influence microstructure evolution, through convective transport generated by the so-called thermoelectric magnetohydrodynamic (TEMHD) effect. Strong effects have been observed across a wide range of solidification length and time scales, from the slow growth of directional solidification to the rapid growth of undercooled solidification and additive manufacturing (AM). Observed changes to the microstructure reported include the generation of an ‘Archimedes’ screw during rotation, the control of channels responsible for ‘freckle’ defects, melt pool morphology in AM and influence of tip growth velocity. These changes have been observed experimentally and predicted numerically using our code TESA (ThermoElectric Solidification Algorithm), a bespoke parallelised microstructure solidification code that intimately couples the effect of the magnetic field and fluid flow through Cellular Automata and Lattice Boltzmann methods. TESA captures the interaction of key transport phenomena, competition of MHD flow with buoyancy and Marangoni driven convection and ultimately the effect on evolving microstructure across a wide range of processes.
This talk focuses on the effect of a magnetic field on channel formation in DS, and melt pool dynamics and solute redistribution in AM. A particularly interesting aspect of such phenomena is the inter-dependency of the thermo-solutal, hydrodynamic and electromagnetic problems. Thermoelectric (TE) currents are dependent on the temperature and solute distribution, which in turn through the convective transport influencing solidification alters the TE currents. This leads to an interesting consequence where both the temperature field (controlled externally as in DS or as a localised heat source in AM) and magnetic field have strong influences on the formation of TE currents and ultimately TEMHD. This coupling of temperature and magnetic field potentially opens many avenues for novel control techniques in solidification.

Keywords: Thermoelectric magnetohydrodynamics; Microstructure solidification; Magnetic field; Convective transport

  • Invited lecture (Conferences)
    The 6th International Conference on Advances in Solidification Processes, ICASP-6, 20.-24.06.2022, Bischoffsheim, France

Permalink: https://www.hzdr.de/publications/Publ-33935
Publ.-Id: 33935


Modelling concurrent structural mechanical mechanisms in microstructure solidification

Soar, P.; Kao, A.; Djambazov, G.; Shevchenko, N.; Eckert, S.; Pericleous, K.

Experimental observations point to structural mechanics as a factor that can significantly alter the development of a cast metal alloy’s microstructure. Forces such as gravity or drag due to solute flow can induce dendrites to deform and/or change orientation. Such changes in microstructural development can lead to defects including stray grains and slivers that degrade macroscopic material properties. However, the interaction of microstructure evolution with structural mechanics is often neglected as a factor in numerical models, potentially rendering them incapable of capturing key defect formation mechanisms. A numerical method coupling a Finite Volume Structural Mechanics solver to a Cellular Automata microstructure solidification solver has been developed, where the growth behaviour of solidifying dendrites is altered by changes to the crystallographic orientation obtained from the calculated displacements. Scenarios where small deformations lead to large orientation changes to accumulate were examined, finding the behaviour to be analogous to that observed in experiments.

Keywords: Microstructure; numerical model; structural mechanics; dendrites; deformation

  • Lecture (Conference)
    TMS Annual Meeting & Exhibition 2022, 27.02.-03.03.2022, Anaheim, California, USA

Permalink: https://www.hzdr.de/publications/Publ-33934
Publ.-Id: 33934


Controlling Freckle Defect Formation using Magnetic Fields

Kao, A.; Shevchenko, N.; Fan, X.; Tonry, C.; Lee, P.; Eckert, S.; Pericleous, K.

The application of a static magnetic field has been shown to have a significant effect on channel formation in the GaIn freckle defect forming alloy. The underlying mechanisms are via Thermoelectric Magnetoydrodynamics (TEMHD) driving inter-dendritic fluid flow. Thermoelectric currents form due to the inherent thermal gradient and spatial variation in composition due to solute partitioning. In the presence of a magnetic field these currents interact generating the flow driving Lorentz force. Convective solute transport then alters solidification behaviour. This causes spatial repositioning of the channel, preferential growth, secondary effects such as plume migration and complex grain boundary interactions.
TESA (ThermoElectric Solidification Algorithm) is a parallel Cellular Automata Lattice Boltzmann based numerical model that has been validated against Xray synchrotron experiments. Using TESA the dependency of the magnetic field orientation and magnitude has been explored, providing further predictions for controlling the channel.

Keywords: freckle defects; Ga-In alloy; numerical model; Cellular Automata Lattice Boltzmann model; magnetic fields

  • Lecture (Conference)
    TMS Annual Meeting & Exhibition 2022, 27.02.-03.03.2022, Anaheim, California, USA

Permalink: https://www.hzdr.de/publications/Publ-33933
Publ.-Id: 33933


The effect of magnetic fields on freckle evolution during solidification

Shevchenko, N.; Kao, A.; Fan, X.; Tonry, C.; Clark, S.; Atwood, R.; Lee, P.; Pericleous, K.; Eckert, S.

The formation of freckle defects in the presence of a static magnetic field is studied by combining in-situ synchrotron imaging with numerical simulations. The formation, growth and motion of freckle channels during directional solidification are investigated in a Hele-Shaw cell for a low melting point Ga-In alloy. The solidification setup is developed at HZDR and is described in detail elsewhere. The solidification cell is placed in a permanent magnet system providing a flux density of about 120 mT within the cell. The turn of the magnet system about a vertical cell axis allow to get both the Bx (perpendicular to a X-ray beam) and the Bz (parallel to a X-ray beam) component of the magnetic field.
Numerical simulations, using a microscopic parallelized Cellular Automata lattice Boltzmann method, are validated by these in situ experiments. An excellent match between the numerical model and experiments conducted on thin rectangle sample alloy is achieved. Evaluation of the in situ X-ray data and numerical analysis shows the role of thermoelectric magnetohydrodynamics (TEMHD) and electromagnetic damping (EMD) in the formation of channels and ultimately freckle defects. For instance, Figures 1c and 1d show clear evidence of the effect of the magnetic field on the microstructure. Figure 1d displays the formation of a solute channel at the left side of the sample in the presence of a magnetic field. This channel development can be attributed to the thermoelectric Lorentz force acting on the inter-dendritic liquid flow by causing the solute to accumulate at one side of the cell.
In situ synchrotron experiments allow us to resolve the complex channel dynamics and simultaneously show how large-scale flow fields may alter them. Both temperature gradient and grain orientation can affect the dynamics of the segregation channels formation in the presence of the magnetic field. The effect of electromagnetic damping force to convective transport needs future investigations. The in situ synchrotron data and numerical modelling will provide further understanding of the underlying mechanisms and identifying further interesting phenomena.

Keywords: solidification; magnetic fields; freckle defects; in-situ synchrotron imaging; numerical modelling

  • Lecture (Conference) (Online presentation)
    Electromagnetic Processing of Materials, EPM 2021, 14.-16.06.2021, Riga, Latvia

Permalink: https://www.hzdr.de/publications/Publ-33932
Publ.-Id: 33932


Orthotopic glioblastoma models for evaluation of the CTV concept

Bütof, R.; Hönscheid, P.; Aktar, R.; Sperling, C.; Tillner, F.; Rassamegevanon, T.; Dietrich, A.; Meinhardt, M.; Aust, D.; Krause, M.; Troost, E. G. C.

Background and purpose: In times of high-precision radiotherapy, the accurate and precise
definition of the primary tumour localisation and its microscopic spread is of enormous
importance. In glioblastoma, the microscopic tumour extension is uncertain and therefore
population-based margins for clinical target volume (CTV) definition are clinically used, which
could either be too small leading to increased risk of loco-regional recurrences or too large thus
enhancing the probability of normal tissue toxicity. Therefore, the aim of this project is to
investigate an individualized definition of the CTV in preclinical glioblastoma models, based
on specific biological tumour characteristics.
Material and methods: The microscopic tumour extensions of two different orthotopic brain
tumour models (U87MG_mCherry; G7_mCherry) were evaluated before and during
fractionated radiotherapy and correlated with corresponding histological data. Representative
tumour slices were analysed using Matrix-assisted Laser Desorption/Ionization (MALDI) and
stained for putative cancer stem cell markers as well as invasion markers (Nestin, MMP14,
Musashi 1, CD44).
Results: The edges of the tumour are clearly shown by the MALDI segmentation via
unsupervised clustering of mass spectra and are consistent with the histologically defined
border in H&E staining in both models. MALDI component analysis supposed specific peaks
as potential markers for normal brain tissue (e.g. 1339 m/z), whereas other peaks demarcated
the tumours very well (e.g. 1562 m/z for U87MG_mCherry) irrespective of treatment. MMP14
staining revealed only a few positive cells mainly in the tumour border, which could reflect the
invasive front in both models.
Conclusion: The results of this study indicate that a step towards an individualized CTV
definition based on biological tumour characteristics, especially using MALDI information, in
glioblastoma models seems possible. Visualization of tumour volume and protein heterogeneity
can be potentially used to define radiotherapy-sensitive and resistant areas. In-depth image
analyses will be performed in order to further improve the model for CTV definition.

Keywords: Glioblastoma; CTV; orthotopic model; MALDI; invasion

Permalink: https://www.hzdr.de/publications/Publ-33931
Publ.-Id: 33931


Techno-ökonomische Bewertung eines dezentralen und lastflexiblen Power-to-Methanol Prozesses

Schnatz, O.

Eine Schlüsseltechnologie zur Erzeugung von Methanol aus erneuerbaren Energien (grünes Methanol) und gleichzeitiger Defossilisierung des Chemiesektors ist die Power-to-X-Technologie, speziell für die Methanolproduktion der Power-to-Methanol Prozess (PtM). Um eine zukünftige Substitution von fossilen Rohstoffen in der Methanolproduktion realisieren zu können, muss zunächst die Wirtschaftlichkeit der PtM-Prozesse untersucht werden. Infolgedessen war das Ziel der vorliegenden Arbeit die Recherche sowie Auswahl einer geeigneten Methodik zur Durchführung einer techno-ökonomischen Bewertung. Mit Hilfe der Simulationssoftware MATLAB wurde ein Berechnungsmodell zur techno-ökonomischen Bewertung des PtM-Prozesses entwickelt, wobei ein bereits entwickeltes transientes Modell zur Erfassung entsprechender prozesstechnischer Daten genutzt wurde. Unter Verwendung der bereitgestellten technischen Daten sowie weiteren ökonomischen Annahmen erfolgte die Ermittlung unterschiedlicher Kostenpositionen für einen Referenzfall im Jahr 2020/21. Daran anschließend wurde eine Wirtschaftlichkeitsanalyse für die gesamte Anlage durchgeführt. Es konnte nachgewiesen werden, dass sich die Investition in die PtM-Anlage nach aktuellem Kenntnisstand als nicht rentabel erweist. Grund hierfür sind die hohen Investitionskosten, die durch die Ausrüstungskosten des Elektrolyseurs dominiert werden. Anhand der erzielten Ergebnisse des Referenzfalls wurden Sensitivitätsanalysen durchgeführt, um die Einflussfaktoren zur Senkung der Herstellungskosten zu ermitteln. Dabei wurde gezeigt, dass die Ausrüstungskosten der SOEC sowie die Stromkosten einer der signifikantesten Kostenfaktoren darstellen. Um das zukünftige ökonomische Potential der PtM-Technologie zu beleuchten, wurden für Jahrzehnte 2030, 2040 und 2050 jeweils Wirtschaftlichkeitsanalysen durchgeführt. Dabei zeigten die Projektionen, dass sich der Betrieb einer PtM-Anlage unter den angenommenen Prognosen, bereits im Zeitraum zwischen 2030 und 2040 als wirtschaftlich profitabel erweist. Ebenso konnte gezeigt werden, dass sich die Herstellungskosten über den betrachteten Zeitraum bis 2050 relativ konstant bleiben. Grund hierfür ist die Verschiebung der Kostenverteilung von Investitionskosten und Betriebskosten. Während die Strompreise laut Prognosen in den nächsten Jahren weiter ansteigen werden, ist ein Sinken der Ausrüstungskosten für die SOEC anzunehmen. Die abschließende Untersuchung des dynamischen Betriebs ergab, dass eine dynamische Konfiguration der Anlage in Abhängigkeit von Strompreisgrenzen erst im Jahr 2050 wirtschaftlich rentabel sein wird. Ursächlich hierfür ist die Prognose des Anstieges des Strompreises, trotz voraussichtlicher Senkung der Ausrüstungskosten des Elektrolyseurs in den nächsten Jahren. Resümierend wurde in der vorliegenden Arbeit das aktuelle und zukünftige wirtschaftliche Potential der PtM-Technologie mittels einer techno-ökomischen Bewertung erfasst.

Keywords: Elektrolyse; SOEC; Power-to-X; TEA

  • Diploma thesis
    Technische Universität Dresden, 2021
    Mentor: Fogel, Stefan
    83 Seiten

Permalink: https://www.hzdr.de/publications/Publ-33930
Publ.-Id: 33930


Hysteretic effects and magnetotransport of electrically switched CuMnAs

Zubác, J.; Kaspar, Z.; Krizek, F.; Förster, T.; Campion, R. P.; Novak, V.; Jungwirth, T.; Olejnik, K.

Antiferromagnetic spintronics allows us to explore storing and processing information in magnetic crystals with vanishing magnetization. In this paper, we investigate magnetoresistance effects in antiferromagnetic CuMnAs upon switching into high-resistive states using electrical pulses. By employing magnetic field sweeps up to 14 T and magnetic field pulses up to ∼60 T, we reveal hysteretic phenomena and changes in the magnetoresistance, as well as the resilience of the switching signal in CuMnAs to the high magnetic field. These properties of the switched state are discussed in the context of recent studies of antiferromagnetic textures in CuMnAs.

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Permalink: https://www.hzdr.de/publications/Publ-33929
Publ.-Id: 33929


Quantum Oscillations in Ferromagnetic (Sb,V)2Te3 Topological Insulator Thin Films

Zhang, L.; Helm, T.; Lin, H.; Fan, F.; Le, C.; Sun, Y.; Markou, A.; Felser, C.

An effective way of manipulating 2D surface states in magnetic topological insulators may open a new route for quantum technologies based on the quantum anomalous Hall effect. The doping-dependent evolution of the electronic band structure in the topological insulator Sb2− V Te3 (0 ≤ x ≤ 0.102) thin films is studied by means of electrical transport. Sb2− V Te3 thin films were prepared by molecular beam epitaxy, and Shubnikov–de Hass (SdH) oscillations are observed in both the longitudinal and transverse transport channels. Doping with the 3d element, vanadium, induces long-range ferromagnetic order with enhanced SdH oscillation amplitudes. The doping effect is systematically studied in various films depending on thickness and bottom gate voltage. The angle-dependence of the SdH oscillations reveals their 2D nature, linking them to topological surface states as their origin. Furthermore, it is shown that vanadium doping can efficiently modify the band structure. The tunability by doping and the coexistence of the surface states with ferromagnetism render Sb2− V Te3 thin films a promising platform for energy band engineering. In this way, topological quantum states may be manipulated to crossover from quantum Hall effect to quantum anomalous Hall effect, which opens an alternative route for the design of quantum electronics and spintronics.

Permalink: https://www.hzdr.de/publications/Publ-33928
Publ.-Id: 33928


Experimentelle und numerische Untersuchung der Wärmeübertragungs- und Strömungscharakteristik von berippten Einzelrohren und Rohrbündeln mit neuartigem Rippendesign

Unger, S.

Die Übertragung thermischer Energie durch Wärmeübertrager ist ein essentieller Vorgang in unterschiedlichen, technischen Prozessen. Die am häufigsten vorkommende Wärmeübertragerbauform bei der Wärmeabgabe an ein Gas ist der Rippenrohrwärmeübertrager. Bis zu 85 % des thermischen Widerstandes treten nach Wang et al. (2002) dabei gasseitig auf, weshalb eine Verbesserung des Wärmeüberganges wesentlich zur Erhöhung der Gesamtleistung beiträgt. Eine typische Anwendung von geneigten Rippenrohren sind luftgekühlte Kondensatoren.
Der Einfluss der Rohrneigung auf die Wärmeübertragungs- und Strömungscharakteristik von Rippenrohren wurde in der Literatur bislang kaum untersucht. Luftgekühlte Kondensatoren werden allerdings in geneigter Orientierung installiert, um einen Kondensatablauf auf der Rohrinnenseite zu ermöglichen. Daher würde der Auslegungsprozess von luftgekühlten Kondensatoren wesentlich von einer experimentellen Charakterisierung des Einflusses der Rohrneigung auf die Wärmeübertragungs- und Strömungscharakteristik profitieren. Es existiert eine Vielzahl von Rippendesigns zur Erhöhung der luftseitigen Turbulenz entlang der Rippenoberfläche. In der Literatur konnten keine Rippendesigns gefunden werden, welche neben der Turbulenzerzeugung auch die Wärmeleitung von der Rippenbasis zur Rippenspitze verbessern und somit eine homogenere Temperaturverteilung erreichen. Wissenschaftliche Arbeiten zur Naturkonvektion beschränken sich auf numerische und experimentelle Analysen von berippten Einzelrohren. Rippenrohrbündel unter Naturkonvektion sowie der Einfluss der relevanten Rippen- und Rohrparameter auf die Wärmeübertragung der Rohrbündel wurde bislang kaum untersucht.
Für die experimentellen Untersuchungen wurde ein 6,5 𝑚 langer vertikaler Strömungskanal errichtet, in welchem unterschiedliche Gleichrichter zur Homogenisierung der Strömung installiert waren. Mittels einer Kombination aus analytischen Näherungsverfahren und Vermessung der lokal aufgelösten Rippenoberflächentemperatur wurde der Rippenwirkungsgrad bestimmt. Die Neigung der Rohrachse gegenüber der Horizontalen erhöht die Nusselt-Zahl bei erzwungener Konvektion und erniedrigt diese bei natürlicher Konvektion. Bei erzwungener Konvektion ist das Leistungsverhalten der Wärmeübertrager unter geneigter Orientierung aufgrund des höheren Druckverlustes reduziert. Für beide Konvektionsarten sinkt der Einfluss des Neigungswinkels auf die Nusselt-Zahl mit abnehmendem Rippenabstand. Basierend auf den experimentellen Untersuchungen wurden Korrelationen entwickelt, um den Wärmeübergang in Abhängigkeit von der Reynolds-Zahl oder Rayleigh-Zahl, dem Neigungswinkel und dem Rippenabstand zu beschreiben.
Die existierenden Rippendesigns zielen darauf ab, den gasseitigen konvektiven Wärmeübergang zu verbessern. Die Steigerung der Wärmeleitung durch das Rippendesign wird dabei weitestgehend vernachlässigt. Die Beeinflussung der Wärmeleitung, beispielsweise durch Veränderung des wärmeleitenden Querschnittes entlang des Rippenumfanges, ist durch konventionelle Fertigungstechnologien nur schwierig oder gar nicht realisierbar. Mit neuartigen Herstellungsverfahren, wie der additiven Fertigung, können diese komplexen Geometrien erzeugt und somit auch die Wärmeleitung lokal erhöht werden. Bei der additiven Fertigung wird ein Pulverbett selektiv mit einem Laser oder Elektronenstrahl aufgeschmolzen und das Bauteil schrittweise generiert. In der vorliegenden Arbeit wurde diese Technologie genutzt, um Rippen mit verstärkenden, in der Rippenoberfläche integrierten, Stiften zu fertigen. Dadurch werden die Wärmeleitung und die Konvektion entlang der Rippenoberfläche verbessert. Zwei neuartige Designs wurden additiv gefertigt, experimentell in einem vertikalen Strömungskanal charakterisiert und patentiert. Bei den Untersuchungen wurde festgestellt, dass das Leistungsbewertungskriterium der geschlitzten integrierten Stiftrippe (SIPF) um 78,5 % höher und die Kompaktheit der runden integrierten Stiftrippe (CIPF) um 24,3 % höher ist als bei der konventionellen glatten Rohrrippe. Die Rohre mit neuartigem Rippendesign wurden auch unter verschiedenen Neigungswinkeln untersucht. Die Zunahme des Druckverlustes mit dem Rohrneigungswinkel ist niedriger als bei der konventionellen Rippe. Die SIPF erreicht bei einer Neigung von 𝛼=20 ° das höchste Leistungsverhalten und die CIPF erreicht bei 𝛼=40 ° Neigung die höchste volumetrische Wärmestromdichte. Die entwickelten Korrelationen beschreiben die Abhängigkeit dieser Designs von der Reynolds-Zahl für verschiedene Rippenabstände sowie von der Reynolds-Zahl für verschiedenen Neigungswinkel.
Eine typische Anwendung von geneigten Rippenrohren sind luftgekühlte Kondensatoren, bei denen die Erfassung der thermischen Wärmeübertragungsleistung auf der Rohrinnenseite aufgrund des Phasenwechsels unter Umständen schwierig ist. Eine neue Messtechnik, der Temperatur-Anemometrie-Gittersensor (TAGS), wurde genutzt, um die luftseitige Temperatur und Strömungsgeschwindigkeit zeitgleich und ortsaufgelöst zur ermitteln. Die gemessene Temperaturverteilung ist für geneigte Rippenrohre stark ungleich verteilt. Fünf verschiedene Varianten zur Berechnung der thermischen Wärmeübertragungsleistung werden miteinander verglichen. Die Bestimmung mittels gewichteter Wärmestromdichten zeigt dabei die geringsten Abweichungen.
Der numerische Strömungsberechnungscode ANSYS CFX 19.0 wurde verwendet, um den Einfluss der Rippen- und Rohrparameter auf die Naturkonvektion von Rippenrohrbündeln qualitativ zu analysieren. Basierend auf der numerischen Studie wurden die zu optimierenden Rippen- und Rohrparameter ausgewählt. Zu diesen Parametern zählen die Rippendicke, der Rippenabstand, die Rippenhöhe, das Rohrachsenverhältnis, die Rohranordnung, die transversalen und longitudinalen Rohrabstände sowie die Rohrreihenanzahl. Diese Optimierung wurde mit Erkenntnissen bezüglich der erzwungenen Konvektion aus der Literatur kombiniert, wobei das ovale Rippenrohrbündel ein Achsenverhältnis von 1:2, eine Rippendicke von 1 𝑚𝑚, einen Rippenabstand von 5 𝑚𝑚 und eine Rippenhöhe von 17 𝑚𝑚 hat. Die versetzte Anordnung hat einen longitudinalen Rohrabstand von 63 𝑚𝑚 sowie einen transversalen Rohrabstand von 53 𝑚𝑚 und wurde in zwei- und dreireihiger Rohrreihenanzahl ausgeführt. Numerische Simulationen dieses optimierten Wärmeübertragers wurden für Naturkonvektion und für erzwungene Konvektion durchgeführt und qualitativ verglichen. Die Simulationsergebnisse zeigen für beide Konvektionsarten ähnliche Strömungsphänomene, wie beispielsweise Staupunkte am Rohr, Nachlaufgebiete stromabwärts des Rohres und Beschleunigungsbereich zwischen den Rohrrippen.
Die optimierten Rohrbündelwärmeübertrager wurden mit konventionellen Rippen und den neuartigen Rohrrippen in zweireihiger und dreireihiger Ausführung realisiert. In einer dafür angepassten Testsektion wurden die experimentellen Untersuchungen durchgeführt. Im Vergleich zur konventionellen Rippe zeigt die SIPF ein höheres Leistungsbewertungskriterium und eine um 52 % höhere Nusselt-Zahl für beide Ausführungen. Die CIPF erreicht eine um 22,4 % und 27,8 % höhere volumetrische Wärmestromdichte für die zweireihige und dreireihige Ausführung verglichen mit der konventionellen Rippe. Die Ergebnisse der experimentellen Untersuchungen der Rohrbündelwärmeübertrager unter Naturkonvektion in einem Kamin zeigen durchschnittlich 19,7 % und 10,9 % höhere Nusselt-Zahlen sowie 11,2 % und 4,0 % höhere volumetrische Wärmestromdichten der SIPF für die dreireihigen und zweireihigen Wärmeübertrager im Vergleich zum konventionellen Design. Ein verbessertes thermisches Leistungsverhalten für CIPF bei Naturkonvektion ist nicht zu erkennen.
Diese Arbeit zeigt, wie durch moderne Fertigungsverfahren und neue Designs auch Komponenten mit einem hohen technologischen Reifegrad weiter optimiert werden können. Durch verbesserte Wärmeübertragungsleistung bei gleichzeitig niedrigerem Materialverbrauch können Wärmeübertrager effizienter und ressourcenschonender hergestellt und betrieben werden.

  • Doctoral thesis
    Sächsische Landesbibliothek - Staats- und Universitätsbibliothek Dresden, 2021
    Mentor: Prof. Uwe Hampel
    188 Seiten

Permalink: https://www.hzdr.de/publications/Publ-33927
Publ.-Id: 33927


High-Field Magnetization Study of Laves Phase (Gd,Y,Sm)Fe2-H

Tereshina, I. S.; Gorbunov, D.; Karpenkov, A. Y.; Doerr, M.; Drulis, H.; Granovski, S. A.; Tereshina-Chitrova, E. A.

The crystal structure and magnetic properties of the multicomponent Laves phase compounds (Gd1-xYx)0.8Sm0.2Fe2Hz (x = 0, 0.2, 0.4, 0.6, 0.8, 1; z = 0 and 3.4) are investigated. These compounds crystallize into an MgCu2 type of structure. Hydrogenation does not change the crystal structure type but boosts the unit cell volume of (Gd,Y,Sm)Fe2 by ∼25%. Both parent and the hydrogen-charged ferrimagnetic compounds demonstrate magnetic compensation (mutual cancellation of magnetic moments of the individual magnetic sublattices). The exact compositions with zero magnetization state (compensated compositions) predicted using a three-sublattice model are in good agreement with the experiment. In the hydrides, the magnetic compensation takes place at a lower Y content as compared to the parent alloys. Pulsed magnetic fields reveal a distinctly different behavior of magnetization in the hydrides. With the increase of magnetic field, magnetization increases much faster in the hydrides as compared to the parent compounds.

Permalink: https://www.hzdr.de/publications/Publ-33926
Publ.-Id: 33926


CFD applications in nuclear engineeering

Tian, W.; Petrov, V.; Erkan, N.; Liao, Y.; Wang, M.

Computational fluid dynamics (CFD) and computational multiphase fluid dynamics (CMFD) methods have attracted great attentions in predicting single-phase and multiphase flows under steady-state or transient conditions in the field of nuclear reactor engineering. The CFD research circle is rapidly expanding, and the CFD topic has been covered in many international conferences on nuclear engineering, such as ICONE, NURETH, NUTHOS, and CFD4NRS, which greatly extends the forum to exchange information in the application of CFD codes to nuclear reactor safety issues.
Currently, more and more scholars are devoting their efforts to CFD study in the nuclear engineering community, and a series of valuable research results have emerged in recent years. Therefore, this research topic was proposed, and the issue was organized by Tian from Xi’an Jiaotong University, Petrov from University of Michigan, Erkan from the University of Tokyo, Liao from Helmholtz-Zentrum Dresden-Rossendorf, and Wang from Xi’an Jiaotong University, aiming to share the most advanced progress and innovations related to CFD study in nuclear engineering around the world.
In this topic, the CFD simulation in rod bundles is carried out, and the simulation results are validated based on the LDA measurement in a 5 × 5 rod bundle installed with two split-mixing-vane grids (Xiong et al.). The models of internal heating and natural convention buoyancy, as well as the models of WMLES turbulence and phase changing, were applied in the open-source CFD software OpenFOAM to perform numerical simulations of the COPRA single-layer molten pool experiment (Xi et al.). Three-dimensional computational fluid dynamic (CFD) simulations were performed to study the long-term heat removal mechanisms in the General Atomics’ Modular High Temperature Gas-cooled Reactor (MHTGR) design during a P-LOFC accident (Wang et al.). The transient hydraulic characteristics of multistage centrifugal pump during start-up process were also studied using the CFD method (Long et al.).
In terms of two-phase flow simulation using the CFD method, the capabilities and advantages provided by a model that includes an elliptic-blending Reynolds stress turbulence closure (EB-RSM), allowing fine resolution of the velocity field in the near-wall region, are tested over a large database
(Colombo and Fairweather). Ling et al. (2020) present a numerical simulation of subcooled flow boiling at a high-pressure condition. An interface tracking method, VOSET, was used to handle the moving interface, and conjugate heat transfer between the wall and the fluid was included in the
numerical model. A comparison of the CFD simulation results with the high-resolution experimental data from a helical coil experimental setup operated with a mixture of water and air is discussed, with special emphasis on two-phase pressure drops and void fraction distributions (Che et al.). Zeng et al.
studied the detailed helium bubble rising behavior in the crosstype channel using CFD software ANSYS Fluent.
With the rapid development of the GEN-IV reactors, the application of CFD in liquid metal flow and heat transfer is also widely accepted. Chai et al. performed the wall-resolved large-eddy simulation (LES) to study the flow and heat transfer properties in a turbulent channel at low Prandtl number. The numerical study on the 19-pin wire-wrapped assembly cooled by lead–bismuth eutectic in liquid metal cooled reactor was also carried out using the CFD method (Li et al.).
Park et al. summarizes the recent activities in the development of SOPHIA code using smoothed particle hydrodynamics (SPH), which is effective to solve the nuclear safety issues encountered in natural disasters and severe accidents accompanied by highly nonlinear deformations. Numerical simulation and validation of aerosol particle removal by water spray droplets with OpenFOAM during the Fukushima daiichi fuel debris retrieval was performed by considering the collection mechanisms of inertial impaction, interception, and Brownian diffusion (Liang et al.).
Finally, 12 articles in total from the United States, Europe, Japan, Korea, and China were collected, to show the recent progress of CFD study in nuclear engineering around the world. This research topic covers across both light water reactors and liquid metal cooled reactors and is definitely a
pioneer in this field. It provides valuable references, guidelines, and is leading a fast-forwarding progress for the application of CFD in the nuclear reactor thermal hydraulic analysis. Anyway, we have to confess that the CFD is still developing, and more efforts are required to make it play a more significant role in the nuclear reactor design and safety analysis. We are planning to initiate a new special issue on the “CFD in Numerical Nuclear
Reactor” in future. Please feel free to contact us if you have any questions or suggestions.

Permalink: https://www.hzdr.de/publications/Publ-33924
Publ.-Id: 33924


Vacancy-Dynamics in Niobium and its Native Oxides and their implications for Quantum Computing and Superconducting Accelerators

Wenskat, M.; Cizek, J.; Liedke, M. O.; Butterling, M.; Stiehl, M.; Dalla Lana Semione, G.; Backes, C.; Bate, C.; Melikhova, O.; Hirschmann, E.; Wagner, A.; Weise, H.; Stierle, A.; Aeschlimann, M.; Hillert, W.

In recent years, superconducting radio-frequency (SRF) cavities have been considered as candidates for qubits in quantum computing, showing a significantly longer decoherence time compared to many other realizations. Originally, SRF cavities are the workhorse of modern particle accelerators and ongoing R&D pursuits to improve their properties, to increase the accelerating field and reduce the surface resistance in order to increase the energy reach and duty cycle of accelerators. Although few experimental milestones have been realized, the underlying mechanisms of the still observed losses have not been fully understood. In this contribution we are going to show that a recently reported temperature treatment of Nb SRF cavities in the temperature range of 573-673 K, which reduces the residual surface resistance to unprecedented values, is linked to a reorganization of the niobium oxide and near-surface vacancy structure and that this reorganization can explain the observed improved performance in both applications, quantum computing and SRF cavities.

Keywords: positron annihilation spectroscopy; positron annihilation lifetime spectroscopy; Doppler broadening; Nb; superconductors; quantum computing

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Permalink: https://www.hzdr.de/publications/Publ-33923
Publ.-Id: 33923


Simulation-based Inference of Beamline Characteristics at BESSY

Steinbach, P.; Hartmann, G.

Poster presented at Helmholtz AI Conference 2021

Keywords: machine learning; simulation based inference; accelerator control

  • Open Access Logo Poster (Online presentation)
    Helmholtz AI annual conference, 14.-16.04.2021, virtual, Germany

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Permalink: https://www.hzdr.de/publications/Publ-33922
Publ.-Id: 33922


Chemical deposition of Cu2O films with ultra-low resistivity: correlation with the defect landscape.

Sekkat, A.; Liedke, M. O.; Huong Nguyen, V.; Butterling, M.; Baiutti, F.; Dios Sirvent Verdu, J. D.; Weber, M.; Rapenne, L.; Bellet, D.; Chichignoud, G.; Kaminski-Cachopo, A.; Hirschmann, E.; Wagner, A.; Muñoz-Rojas, D.

Cuprous oxide (Cu2O) is a promising p-type semiconductor material for many applications. So far, the lowest resistivity values are obtained for films deposited by physical methods and/or at high temperatures (~1000 °C), limiting their mass integration. Here, Cu2O thin films with ultra-low resistivity values of 0.4 Ω.cm were deposited at only 260 °C by atmospheric pressure spatial atomic layer deposition, a scalable chemical approach. The carrier concentration (7.1014−2.1018 cm−3), mobility (1–86 cm2/V.s), and optical bandgap (2.2–2.48 eV) are easily tuned by adjusting the fraction of oxygen used during deposition. The properties of the films are correlated to the defect landscape, as revealed by a combination of techniques (positron annihilation spectroscopy (PAS), Raman spectroscopy and photoluminescence). Our results reveal the existence of large complex defects and the decrease of the overall defect concentration in the films with increasing oxygen fraction used during deposition.

Keywords: positron annihilation spectroscopy; positron annihilation lifetime spectroscopy; defects; Cu2O; p-type semiconductor; resistivity; atmospheric pressure spatial atomic layer deposition

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Permalink: https://www.hzdr.de/publications/Publ-33921
Publ.-Id: 33921


The fate of fluvially-deposited organic carbon during transient floodplain storage

S. Scheingross, J.; N. Repasch, M.; Hovius, N.; Sachse, D.; Lupker, M.; Fuchs, M.; Halevy, I.; R. Gröcke, D.; Y. Golombek, N.; Haghipour, N.; I. Eglinton, T.; Orfeo, O.; Maria Schleicher, A.

CO2 release from particulate organic carbon (POC) oxidation during fluvial transit can influence climate over a range of timescales. Identifying the mechanistic controls on such carbon fluxes requires determining where POC oxidation occurs in river systems. While field data show POC oxidation and replacement moving downstream in lowland rivers, flume studies show that oxidation during active fluvial transport is limited. This suggests that most fluvial POC oxidation occurs during transient floodplain storage, but this idea has yet to be tested. Here, we isolate the influence of floodplain storage time on POC oxidation by exploiting a chronosequence of floodplain deposits above the modern groundwater table in the Rio Bermejo, Argentina. Measurements from 15 floodplain cores with depositional ages from 1 y to 20 ky show a progressive POC concentration decrease and 13C-enrichment with increasing time spent in floodplain storage. These results from the Rio Bermejo indicate that over 80% of fluvially-deposited POC can be oxidized over millennial timescales in aerated floodplains. Furthermore, POC in the oldest floodplain cores is more 14C-enriched than expected based on the independently-dated floodplain ages, indicating that a portion of this oxidized POC is replaced by autochthonous POC produced primarily by floodplain vegetation. We suggest floodplain storage timescales control the extent of oxidation of fluvially-deposited POC, and may play a prominent role in determining if rivers are significant atmospheric CO2 sources.

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Permalink: https://www.hzdr.de/publications/Publ-33919
Publ.-Id: 33919


Laboratory evidence for an asymmetric accretion structure upon slanted matter impact in young stars

Burdonov, K.; Revet, G.; Bonito, R.; Argiroffi, C.; Béard, J.; Bolanõs, S.; Cerchez, M.; Chen, S. N.; Ciardi, A.; Espinosa, G.; Filippov, E.; Pikuz, S.; Rodriguez, R.; Smid, M.; Starodubtsev, M.; Willi, O.; Orlando, S.; Fuchs, J.

Aims. Investigating the process of matter accretion onto forming stars through scaled experiments in the laboratory is important in
order to better understand star and planetary system formation and evolution. Such experiments can indeed complement observations
by providing access to the processes with spatial and temporal resolution. A previous investigation revealed the existence of a two-
component stream: a hot shell surrounding a cooler inner stream. The shell was formed by matter laterally ejected upon impact and
refocused by the local magnetic field. That laboratory investigation was limited to normal incidence impacts. However, in young
stellar objects, the complex structure of magnetic fields causes variability of the incident angles of the accretion columns. This led us
to undertake an investigation, using laboratory plasmas, of the consequence of having a slanted accretion impacting a young star.
Methods. Here, we used high power laser interactions and strong magnetic field generation in the laboratory, complemented by
numerical simulations, to study the asymmetry induced upon accretion structures when columns of matter impact the surface of
young stars with an oblique angle.
Results. Compared to the scenario where matter accretes perpendicularly to the star surface, we observe a strongly asymmetric plasma
structure, strong lateral ejecta of matter, poor confinement of the accreted material, and reduced heating compared to the normal
incidence case. Thus, slanted accretion is a configuration that seems to be capable of inducing perturbations of the chromosphere and
hence possibly influencing the level of activity of the corona.

Permalink: https://www.hzdr.de/publications/Publ-33918
Publ.-Id: 33918


Parametric study of high-energy ring-shaped electron beams from a laser wakefield accelerator

Maitrallain, A.; Brunetti, E.; Streeter, M.; Kettle, B.; Spesyvtsev, R.; Vieux, G.; Shazhad, M.; Ersfeld, B.; Yoffe, S.; Kornaszewski, A.; Finlay, O.; Ma, Y.; Albert, F.; Bourgeois, N.; Jd Dann, S.; Lemos, N.; Cipiccia, S.; M. Cole, J.; Gallardo González, I.; Higginbotham, A.; Hussein, A.; Smid, M.; Falk, K.; Krushelnick, K.; C. Lopes, N.; Gerstmayr, E.; Lumsdon, C.; Lundh, O.; Mangles, S.; Najmudin, Z.; P. Rajeev, P.; Symes, D.; G. R. Thomas, A.; A. Jaroszynski, D.

Laser wakefield accelerators commonly produce on-axis, low-divergence, high-energy electron beams. However, a high charge, annular shaped beam can be trapped outside the bubble and accelerated to high energies. Here we present a parametric study on the production of low-energy-spread, ultra-relativistic electron ring beams in a two-stage gas cell. Ring-shaped beams with energies higher than 750 MeV are observed simultaneously with on axis, continuously injected electrons. Often multiple ring shaped beams with different energies are produced and parametric studies to control the generation and properties of these structures were conducted. Particle tracking and particle-in-cell simulations are used to determine properties of these beams and investigate how they are formed and trapped outside the bubble by the wake produced by on-axis injected electrons. These unusual femtosecond duration, high-charge, high-energy, ring electron beams may find use in beam driven plasma wakefield accelerators and radiation sources.

Permalink: https://www.hzdr.de/publications/Publ-33917
Publ.-Id: 33917


Microstructured layered targets for improved laser-induced x-ray backlighters

Sander, S.; Ebert, T.; Hartnagel, D.; Hesse, M.; Pan, X.; Schaumann, G.; Smid, M.; Falk, K.; Roth, M.

We present the usage of two-layer targets with laser-illuminated front-side microstructures for x-ray backlighter applications. The targets consisted of a silicon front layer and copper back side layer. The structured layer was irradiated by the 500-fs PHELIX laser with an intensity above 1020Wcm−2. The total emission and one-dimensional extent of the copper Kα x-ray emission as well as a wide spectral range between 7.9 and 9.0 keV were recorded with an array of crystal spectrometers. The measurements show that the front-side modifications of the silicon in the form of conical microstructures maintain the same peak brightness of the Kα emission as flat copper foils while suppressing the thermal emission background significantly. The observed Kα source sizes can be influenced by tilting the conical microstructures with respect to the laser axis. Overall, the recorded copper Kα photon yields were in the range of 1011sr−1, demonstrating the suitability of these targets for probing applications without subjecting the probed material to additional heating from thermal line emission.

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Permalink: https://www.hzdr.de/publications/Publ-33915
Publ.-Id: 33915


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