Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

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34122 Publications

Directed, elliptic and higher order flow harmonics of protons, deuterons and tritons in Au+Au collisions at sqrt(s_NN)=2.4 GeV

Adamczewski-Musch, J.; Arnold, O.; Behnke, C.; Belounnas, A.; Belyaev, A.; Berger-Chen, J. C.; Blanco, A.; Blume, C.; Böhmer, M.; Bordalo, P.; Chernenko, S.; Chlad, L.; Ciepal, I.; Deveaux, C.; Dreyer, J.; Epple, E.; Fabbietti, L.; Fateev, O.; Filip, P.; Fonte, P.; Franco, C.; Friese, J.; Fröhlich, I.; Galatyuk, T.; Garzón, J. A.; Gernhäuser, R.; Golosov, O.; Golubeva, M.; Greifenhagen, R.; Guber, F.; Gumberidze, M.; Harabasz, S.; Heinz, T.; Hennino, T.; Hlavac, S.; Höhne, C.; Holzmann, R.; Ierusalimov, A.; Ivashkin, A.; Kämpfer, B.; Karavicheva, T.; Kardan, B.; Koenig, I.; Koenig, W.; Kohls, M.; Kolb, B. W.; Korcyl, G.; Kornakov, G.; Kornas, F.; Kotte, R.; Kugler, A.; Kunz, T.; Kurepin, A.; Kurilkin, A.; Kurilkin, P.; Ladygin, V.; Lalik, R.; Lapidus, K.; Lebedev, A.; Lopes, L.; Lorenz, M.; Mahmoud, T.; Maier, L.; Malige, A.; Mamaev, M.; Mangiarotti, A.; Markert, J.; Matulewicz, T.; Maurus, S.; Metag, V.; Michel, J.; Mihaylov, D. M.; Morozov, S.; Müntz, C.; Münzer, R.; Naumann, L.; Nowakowski, K.; Parpottas, Y.; Pechenov, V.; Pechenova, O.; Petukhov, O.; Piasecki, K.; Pietraszko, J.; Przygoda, W.; Pysz, K.; Ramos, S.; Ramstein, B.; Rathod, N.; Reshetin, A.; Rodriguez-Ramos, P.; Rosier, P.; Rost, A.; Rustamov, A.; Sadovsky, A.; Salabura, P.; Scheib, T.; Schuldes, H.; Schwab, E.; Scozzi, F.; Seck, F.; Sellheim, P.; Selyuzhenkov, I.; Siebenson, J.; Silva, L.; Singh, U.; Smyrski, J.; Sobolev, Y. G.; Spataro, S.; Spies, S.; Ströbele, H.; Stroth, J.; Sturm, C.; Svoboda, O.; Szala, M.; Tlusty, P.; Traxler, M.; Tsertos, H.; Usenko, E.; Wagner, V.; Wendisch, C.; Wiebusch, M. G.; Wirth, J.; Wójcik, D.; Zanevsky, Y.; Zumbruch, P.

Flow coefficients vn of the orders n=1−6 are measured with the High-Acceptance DiElectron Spectrometer (HADES) at GSI for protons, deuterons and tritons as a function of centrality, transverse momentum and rapidity in Au+Au collisions at sqrt(s_NN)=2.4 GeV. Combining the information from the flow coefficients of all orders allows to construct for the first time, at collision energies of a few GeV, a complete, multi-differential picture of the emission pattern of these particles. The ratio v4/v22 at mid-rapidity is found to be remarkably close to the value 0.5, as might be indicative for an ideal fluid scenario.

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Permalink: https://www.hzdr.de/publications/Publ-31092
Publ.-Id: 31092


Corrigendum to “Controls on strath terrace formation and evolution: The lower Guadiana River, Pulo do Lobo, Portugal”

Ortega-Becerril, J. A.; Garzón, G.; Tejero, R.; Meriaux, A.-S.; Delunel, R.; Merchel, S.; Rugel, G.

The authors regret publishing the original article while omitting four authors. The correct author list and affiliations have now been corrected.
We would also like to make the clarifications and corrections listed below on the cosmogenic radionuclide (CRN) analysis.
1) All ¹⁰Be samples were collected in 2010 and prepared at the Newcastle Cosmogenic Isotope Laboratory. Accelerator mass spectrometry (AMS) of ¹⁰Be was performed in 2011 at the DREAMS-facility at the Helmholtz-ZentrumDresden-Rossendorf (HZDR) (Akhmadaliev et al., 2013).
2) All the ¹⁰Be model ages were calculated similarly to Mériaux et al. (2012). Spallation and muon production rate schemes are compatible with the CRONUS-Earth calculator v2.2 using the mid-latitude attenuation length of Farber et al. (2008). Ζero erosion model ages were calculated similarly than the Stone/Lal scaling scheme of Balco et al. (2008) with a constant production rate “St” for ¹⁰Be of 4.49 ± 0.39 atoms/g·year instead of the updated 4.01 ± 0.32 atoms/g·year for that scheme by Phillips et al. (2016). The “St” model ages are corrected for the production rate update. Thickness corrections assume a density of ρ = 2.65 g/cm³ for each sample.
The topographic shielding is derived from topographic data collected in the field. The propagated analytical uncertainties include
error blank, carrier, counting statistics and the uncertainty of the standard-like material SMD-Be-12 (Akhmadaliev et al., 2013). The propagated uncertainties include statistical uncertainties from the AMS, 8% uncertainty on the production rate, 0.87% for the decay constants of ¹⁰Be (Korschinek et al., 2010), as well as uncertainty of 5% on the density and 2.25% on the attenuation length of 177 ± 4 g/cm² (Farber et al., 2008). The ages are given in ka. Table 2 has been corrected and completed with the time-dependent model ages calculated using the “LSDn” scaling model (Lifton et al., 2014).
These “LSDn” model ages integrate the variation of the magnetic field over time together with the non-dipole field components and up-to-date spallation and muon scaling schemes with elevation, latitude and longitude, and production rate of 3.92 ± 0.31 atoms/g·year for this LSDn scaling (see Borchers et al., 2016, Marrero et al., 2016 and Phillips et al., 2016 for details). In both cases, all the CRN model ages are calculated assuming no erosion, therefore all these models are minimum ages for that of the strath terraces.
The authors would like to apologise for any inconvenience caused.

Keywords: AMS; geomorphology

Permalink: https://www.hzdr.de/publications/Publ-31090
Publ.-Id: 31090


Two-photon retinal theranostics by adaptive compact laser source

Podlipec, R.; Mur, J.; Petelin, J.; Štrancar, J.; Petkovšek, R.

To avoid a devastating effect of eye vision impairment on the information flow from the eye to our brain, enormous effort is being put during the last decades into the development of more sensitive diagnostics and more efficient therapies of retinal tissue. While morphology can be impressively imaged by optical coherence tomography, molecular-associated pathology information can be provided almost exclusively by auto-fluorescence-based methods. Among the latter, the recently developed fluorescence lifetime imaging ophthalmoscopy (FLIO) has the potential to provide both structural information and interacting pictures at the same time. The requirements for FLIO laser sources are almost orthogonal to the laser sources used in phototherapy that is expected to follow up the FLIO diagnostics. To make theranostics more effective and cheaper, the complete system would need to couple at least the modalities of low-power high-repetition-rate FLIO and precision high-pulse energy-adjustable repetition rate phototherapy. In addition, the intermediate-power high repetition rate for two-photon excitation would also be desired to increase the depth resolution. In our work, compact fiber-laser based on high-speed gain-switched laser diode has been shown to achieve adaptable/independently tunable repetition rate and energy per pulse allowing coupled fluorescence lifetime diagnostics via two-photon excitation and phototherapy via laser-induced photodisruption on a local molecular environment in a complex ex vivo retinal tissue.

Keywords: adaptable fiber laser; retinal tissue; theranostics; multimodal imaging; fluorescence lifetime imaging

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  • Secondary publication expected from 11.05.2021

Permalink: https://www.hzdr.de/publications/Publ-31086
Publ.-Id: 31086


Material assignment for proton range prediction in Monte Carlo patient simulations using stopping-power datasets

Fibiani-Permatasari, F.; Eulitz, J.; Richter, C.; Wohlfahrt, P.; Lühr, A.

Motivation and objective: For each institute, the selection and calibration of the most suitable approach to assign material properties for Monte Carlo (MC) patient simulation in proton therapy is a major challenge. Current conventional approaches based on computed tomography (CT) depend on CT acquisition and reconstruction settings. This study proposes a material assignment approach, referred to as MATA (MATerial Assignment), which is independent of CT scanner properties and, therefore, universally applicable by any institute. Materials and methods: The MATA approach assigns material properties to the physical quantity stopping-power ratio (SPR) using a set of 40 material compositions specified for human tissues and linearly determined mass density. The application of clinically available CT-number-to-SPR conversion avoids the need for any further calibration. The MATA approach was validated with homogeneous and heterogeneous SPR datasets by assessing the SPR accuracy after material assignment obtained either based on dose scoring or determination of water-equivalent thickness. Finally, MATA was applied on patient datasets to evaluate dose differences induced by different approaches for material assignment and SPR prediction. Results: The deviation between the SPR after material assignment and the input SPR was close to zero in homogeneous datasets and below 0.002 (0.2% relative to water) in heterogeneous datasets, which was within the systematic uncertainty in SPR estimation. The comparison of different material assignment approaches revealed relevant differences in dose distribution and SPR. The comparison between two SPR prediction approaches, a standard look-up table and direct SPR determination from dual-energy CT, resulted in patient-specific mean proton range shifts between 1.3 mm and 4.8 mm. Conclusion: MATA eliminates the need for institution-specific adaptations of the material assignment. It allows for using any SPR dataset and thus facilitates the implementation of more accurate SPR prediction approaches. Hence, MATA provides a universal solution for patient modeling in MC-based proton treatment planning.

Keywords: Monte Carlo simulation; TOPAS; stopping-power ratio; dual-energy CT; proton radiotherapy

Permalink: https://www.hzdr.de/publications/Publ-31085
Publ.-Id: 31085


Thermal neutron radiography of a passive proton exchange membrane fuel cell for portable hydrogen energy systems

M. Chaparro, A.; Ferreira-Aparicio, P.; Folgado, M. A.; Hübscher, R.; Lange, C.; Weber, N.

A proton exchange membrane fuel cell (PEMFC) for portable applications is studied with thermal neutron radiography. The PEMFC operates under passive conditions, with air-breathing cathode and dead-end anode supplied with static ambient air and dry hydrogen, respectively. A columnar cathodic plate favors the mobility of water drops over the cathode surface and their elimination. Thermal neutron images show liquid water build-up during operation of the cell in vertical and horizontal position, i.e. aligned parallel and perpendicular to the gravity field, respectively. Polarization curves and impedance spectroscopy show orientation dependent cell response that can be related with the water profiles. In vertical position, the elimination of drops sliding over the cathode surface as well as natural convection favor lower water contents in the cathode and improve oxygen transport. The vertical cell can be operated for hours in ambient conditions, providing steady power densities above 100 mW cm-² . In horizontal position, natural forces are less effective for water removal leading to 17% decrease in peak power density. The horizontal position is especially adverse if the upper electrode is the cathode, because anode flooding causes cell failure after production of a small amount of water (5 mg cm-²).

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  • Secondary publication expected from 06.09.2021

Permalink: https://www.hzdr.de/publications/Publ-31084
Publ.-Id: 31084


Element- and orbital-selective magnetic coherent rotation at the first-order phase transition of a hard uniaxial ferrimagnet

Yamamoto, S.; Gorbunov, D.; Akai, H.; Yasumura, H.; Kotani, Y.; Nakamura, T.; Kato, T.; Mushnikov, N. V.; Andreev, A. V.; Nojiri, H.; Wosnitza, J.

3d-4 f intermetalic compounds with heavy rare-earth elements show first-order phase transitions in high magnetic fields due to the competition between the exchange interaction and the magnetocrystalline anisotropy. However, the microscopic picture of the field-induced noncollinear magnetic structures remains elusive. Here we report the direct experimental observation of the coherent stepwise rotation of the 3d and 4 f magnetic moments of the uniaxial hard ferrimagnet TmFe5Al7 by using soft x-ray magnetic circular dichroism in pulsed magnetic fields up to 25 T. The element- and shell-selective moments show a transition from the collinear ferrimagnet toward the forced ferromagnetic state via a canted phase, which is explained by a two-sublattice model.

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Permalink: https://www.hzdr.de/publications/Publ-31083
Publ.-Id: 31083


Advanced characterization of multicaloric materials in pulsed magnetic fields

Gottschall, T.; Bykov, E.; Gràcia-Condal, A.; Beckmann, B.; Taubel, A.; Pfeuffer, L.; Gutfleisch, O.; Manosa, L.; Planes, A.; Scurschii, I.; Wosnitza, J.

The multicaloric effect is described by a temperature or entropy change of a material triggered by external stimuli applied or removed simultaneously or sequentially. The prerequisite for this is a material exhibiting multiple ferroic states. However, direct measurements of the effect are rarely reported. Now, for this reason, we built a measurement device allowing to determine the adiabatic temperature change in pulsed magnetic fields and, simultaneously, under the influence of a uniaxial load. We selected the all-d-metal Heusler alloy Ni–Mn–Ti–Co for our first test because of its enhanced mechanical properties and enormous magneto- and elastocaloric effects. Ni–Mn–Ti–Co was exposed to pulsed magnetic fields up to 10 T and uniaxial stresses up to 80 MPa, and the corresponding adiabatic temperature changes were measured. With our new experimental tool, we are able to better understand multicaloric materials and determine their cross-coupling responses to different stimuli.

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Permalink: https://www.hzdr.de/publications/Publ-31082
Publ.-Id: 31082


Unexpected magnetic phase in the weakly ordered spin-1/2 chain cuprate Sr2CuO3

Sergeicheva, E. G.; Sosin, S. S.; Gorbunov, D.; Zherlitsyn, S.; Gu, G. D.; Zaliznyak, I. A.

The magnetic phase diagram of a spin- 1/2 chain antiferromagnet Sr2CuO3 is studied by an ultrasound phase-sensitive detection technique. The system is in the extreme proximity of the Luttinger-liquid quantum-critical point and we observe an unusually strong effect of magnetic field, which is very weak compared to the in-chain interaction, on the Néel ordering temperature. Inside the ordered phase, we detect an unexpected, field-induced continuous phase transition. The transition is accompanied by softening of magnetic excitation observed by electron-spin resonance, which in previous work [E. G. Sergeicheva et al., Phys. Rev. B 95, 020411(R) (2017)] was associated with a longitudinal (amplitude) mode of the order parameter. These results suggest a transition from a transverse collinear antiferromagnet to an amplitude-modulated spin-density-wave phase in a very weak magnetic field, which is unexpected for a system of weakly coupled Heisenberg spin- 1/2 chains.

Permalink: https://www.hzdr.de/publications/Publ-31081
Publ.-Id: 31081


Effect of curvature on the eigenstates of magnetic skyrmions

Korniienko, A.; Kakay, A.; Sheka, D. D.; Kravchuk, V. P.

Spectrum of spin eigenmodes localized on a ferromagnetic skyrmion pinned by a geometrical defect (bump) of magnetic films is studied theoretically. By means of direct numerical solution of the corresponding eigenvalue problem and finite element micromagnetic simulations we demonstrate, that the curvature can induce localized modes with higher azimuthal and radial quantum numbers, which are absent for planar skyrmions (for the same parameters). The eigenfrequencies of all modes, except the breathing and gyromodes decreases with increasing curvature. Due to the translational symmetry break, the zero translational mode of the skyrmion gains a finite frequency and forms the gyromode, which describes the uniform rotation of skyrmions around the equilibrium position. In order to treat the gyromotion analytically we developed a Thiele-like collective variable approach. We show that Neel skyrmions in curvilinear films experience a driving force originating from the gradient of the mean curvature. The gyrofrequency of the pinned skyrmion is proportional to the second derivative of the mean curvature at the point of equilibrium.

Keywords: skyrmions; curvature; eigenmodes; Thiele equation

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Permalink: https://www.hzdr.de/publications/Publ-31080
Publ.-Id: 31080


Generating a tide-like flow in a cylindrical vessel by electromagnetic forcing

Jüstel, P.; Röhrborn, S.; Frick, P.; Galindo, V.; Gundrum, T.; Schindler, F.; Stefani, F.; Stepanov, R.; Vogt, T.

We show and compare numerical and experimental results on the electromagnetic generation of a tide-like flow structure in a cylindrical vessel which is filled with the eutectic liquid metal alloy GaInSn. Fields of various strengths and frequencies are applied to drive liquid metal flows. The impact of the field variations on amplitude and structure of the flows are investigated. The results represent the basis for a future Rayleigh-Bénard experiment, in which a modulated tide-like flow perturbation is expected to synchronize the typical sloshing mode of the large-scale circulation. A similar entrainment mechanism for the helicity in the Sun may be responsible for the synchronization of the solar dynamo with the alignment cycle of the tidally dominant planets Venus, Earth and Jupiter.

Keywords: electromagnetic forcing; impinging jets; magnetohydrodynamics; helicity synchronization

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Permalink: https://www.hzdr.de/publications/Publ-31078
Publ.-Id: 31078


Magnetic Effects on Microstructure and Solute Plume Dynamics of Directionally Solidifying Ga-In Alloy

Kao, A.; Shevchenko, N.; He, S.; Lee, P. D.; Eckert, S.; Pericleous, K.

The effects of applying a 0.2 T transverse magnetic field to a solidifying Ga-25%wt.In alloy were investigated through a joint experimental and numerical study. The magnetic field introduced significant changes to both the microstructure and the dynamics of escaping high concentration Ga plumes. Plume migration across the interface was quantified and correlated to simulations to demonstrate that Thermoelectric Magnetohydrodynamics (TEMHD) is the underlying mechanism. TEMHD introduced macro segregation within the dendritic structure leading to the formation of a stable ‘chimney’ channel by increasing solutal buoyancy in the flow direction. The resulting pressure difference across the solidification front, introduced a secondary hydrodynamic phenomenon that subsequently causes solute plume migration.

Keywords: Microstructure; Solidification; Magnetic Field; Freckle Defects; X-ray imaging; In situ observations

Permalink: https://www.hzdr.de/publications/Publ-31077
Publ.-Id: 31077


Silicon Surface Passivation by ALD-Ga₂O₃: Thermal vs. Plasma-Enhanced Atomic Layer Deposition

Hiller, D.; Julin, J. A.; Chnani, A.; Strehle, S.

Silicon surface passivation by gallium oxide (Ga2O3) thin films deposited by thermal- and plasma-enhanced atomic layer deposition (ALD) over a broad temperature range from 75 °C to 350 °C is investigated. In addition, the role of oxidant (O3 or O-plasma) pulse lengths insufficient for saturated ALD-growth is studied. The material properties are analyzed including the quantification of the incorporated hydrogen. We find that oxidant dose pulses insufficient for saturation provide for both ALD methods generally better surface passivation. Furthermore, different Si surface pretreatments are compared (HF-last, chemically grown oxide, and thermal tunnel oxide). In contrast to previous reports, the annealing time to activate the surface passivation is found to be significantly shorter. The best surface saturation current densities (JOs) or surface recombination velocities (Seff) are 6 and 9 fA/cm² or 0.6 and 1.5 cm/s for n- and p-type Si, respectively. We correlate the surface passivation with the negative fixed charge density (Qfix; field-effect passivation) and the interface defect density (Dit; chemical passivation). It turns out that a high Qfix is present, irrespective of the utilized ALD-method, deposition temperature, or postannealing, whereas low Dit is only achieved fo rplasma-enhanced ALD at low temperatures. A critical H-density of∼10¹⁶ cm−2 is identified as a necessary but not sufficient condition for excellent surface passivation. Finally, contact resistivities are measured to investigate the possibility of using ALD-Ga2O3 as passivating contact material. In order to understand the current-voltage measurements, the energetic positions of the band edges and the Fermi level are determined by ultraviolet photoelectron spectroscopy and Kelvin probe.

Keywords: Atomic layer deposition (ALD); gallium oxide(Ga2O3); hydrogen; silicon surface passivation

Permalink: https://www.hzdr.de/publications/Publ-31076
Publ.-Id: 31076


The integration of structural mechanics into microstructure solidification modelling

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

In situ structural mechanics are an often neglected area when modelling alloy microstructure during solidification, despite the existence of practical examples and studies which seem to indicate that the interaction between thermal or mechanical stresses and microstructure can have a significant impact on its evolution and hence the final properties at a macroscopic level. A bespoke structural mechanics solver using the finite volume method has been developed to solve the linear elasticity equations, with design choices being made to facilitate the coupling of this solver to run in situ with an existing solidification model. The accuracy of the structural mechanics solver is verified against an analytic solution and initial results from a fully coupled system are presented which demonstrate in a fundamental example that the interaction between structural mechanics and a solidifying dendrite can lead to a significant change in growth behaviour.

Keywords: Structural Mechanics; Microstrcture Solidification; Multi-Physics

Permalink: https://www.hzdr.de/publications/Publ-31075
Publ.-Id: 31075


In situ observation of directional solidification in Ga-In alloy under a transverse DC magnetic field

He, S.; Shevchenko, N.; Eckert, S.

The directional solidification of a Ga-25wt.%In alloy under the effect of a transverse DC magnetic field is investigated by X-ray radiography. The magnetic field pointing parallel to the X-ray beam is generated by two ring-shaped permanent magnets. The magnetic field reaches values up to ~0.19 T in the field of view. The dendritic growth and the flow patterns of Ga-rich plumes migrating along the solidification front are captured and analyzed. It shows that the local fluctuations of solute concentration are partially damped by the magnetic field. At the temperature gradient of 1 K/mm, the growth velocities of solidification front and plumes are not affected. In the case of higher temperature gradient (~2 K/mm), the magnetic field causes an increase of the plume velocity in the horizontal direction and a decrease in the vertical direction while the velocity of the solidification front remains constant. Additionally, it is found that the magnetic field damps the fluctuations of tip velocity and refines the primary arm spacing. Above phenomena are discussed based on the thermoelectric magnetic and electromagnetic braking effects. The in situ experimental data are important for verification and improvement of the existing numerical simulations of solidification under the magnetic field.

Keywords: X-ray radiography; directional solidification; transverse magnetic field; dendritic growth; Ga-rich plumes

Permalink: https://www.hzdr.de/publications/Publ-31072
Publ.-Id: 31072


Para-ferroelectric phase transition driven by swift heavy-ion irradiation in KTN crystal

He, S.; Yang, Q.; Li, X.; Liu, H.; Cao, L.; Akhmadaliev, S.; Wang, X.; Ren, Y.; Zhou, S.; Wu, P.

We report a novel approach of using swift O5+ ion irradiation to implement para-ferroelectric phase transition in a relaxor ferroelectric KTa0.62Nb0.38O3 (KTN) single crystal. With 15-MeV swift O5+ ion irradiation, a well-defined two-layer structure has been formed in the KTN sample due to the interaction between the O ions and KTN via electronic stopping and the nuclear stopping, respectively. The microstructures in these two layers are characterized by using a micro-Raman (μ-Raman) spectral technique. The significant changes of both spectral intensities and locations in three characteristic Raman peaks suggest that the top layer of the KTN sample due to electronic stopping exists a single-domain-ferroelectric state with a uniform and enhanced polarization orientation along [0 0 1]c direction. More importantly, we observe the irradiated region can effectively confine the light propagation in the ferroelectric layer, which can be further controlled by external fields. The results are promising for designing new integrated photonic devices.

Keywords: Phase transition; Swift heavy ion irradiation; Relaxor ferroeletrics

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  • Secondary publication expected from 08.04.2021

Permalink: https://www.hzdr.de/publications/Publ-31070
Publ.-Id: 31070


Tailoring Magnetic Features in Zigzag-Edged Nanographenes by Controlled Diels–Alder Reactions

Ajayakumar, M.; Fu, Y.; Liu, F.; Komber, H.; Tkachova, V.; Xu, C.; Zhou, S.; Popov, A.; Liu, J.; Feng, X.

Nanographenes (NGs) with tunable electronic and magnetic properties have attracted enormous attention in the realm of carbon-based nanoelectronics. In particular, NGs with biradical character at the ground state are promising building units for molecular spintronics. However, most of the biradicaloids are susceptible to oxidation under ambient conditions and photolytic degradation, which hamper their further applications. Herein, we demonstrated the feasibility of tuning the magnetic properties of zigzag-edged NGs in order to enhance their stability via the controlled Diels–Alder reactions of peri-tetracene (4-PA). The unstable 4-PA (y0=0.72; half-life, t1/2=3 h) was transformed into the unprecedented benzo-peri-tetracenes (BPTs) by a one-side Diels–Alder reaction, which featured a biradical character at the ground state (y0=0.60) and exhibited remarkable stability under ambient conditions for several months. In addition, the fully zigzag-edged circumanthracenes (CAs) were achieved by two-fold or stepwise Diels–Alder reactions of 4-PA, in which the magnetic properties could be controlled by employing the corresponding dienophiles. Our work reported herein opens avenues for the synthesis of novel zigzag-edged NGs with tailor-made magnetic properties.

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Permalink: https://www.hzdr.de/publications/Publ-31068
Publ.-Id: 31068


Separation of aluminium and iron from lanthanum - a comparative study of solvent extraction and hydrolysis-precipitation

Balinski, A.; Kelly, N.; Helbig, T.; Meskers, C. E. M.; Reuter, M.

This study investigates the removal of aluminium and iron from REE containing solutions by solvent extraction with saponified naphthenic acid and by hydrolysis-precipitation. The results emphasize both, the preferential application as well as limitations of every method. We find that emulsification occurring during solvent extraction of aluminium is caused by its slow extraction rate in comparison to the neutralization reaction and by the proximity of the pH value required for aluminium extraction and the pH value at which hydrolysis of aluminium occurs. However, by choosing long shaking time of at least 4 h the emulsion recedes. The formation of emulsion can be avoided by strict control of pH value during the extraction. Moreover, the loading capacity of the organic phase with aluminium is limited due to the strong increase in viscosity of the organic phase with increasing aluminium concentration and due to the gel formation. Regarding the extraction of iron, the amount of extracted ions is limited due to the overlap of the pH range required for the extraction with pH range in which sparingly soluble iron oxides/hydroxides are formed. In summary, aluminium and iron can be simultaneously removed from REE containing solution by solvent extraction with saponified naphthenic acid in one extraction stage only from diluted solutions. However, in comparison to the hydrolysis-precipitation method a higher purity of the solution is achieved. A complete removal of aluminium and iron from concentrated solutions can be achieved in two stages. First, the content of aluminium and iron should be reduced by hydrolysis-precipitation. After that, a high-purity solution can be obtained by subsequent solvent extraction by saponified naphthenic acid.

Keywords: rare earth elements; aluminium; iron; impurity removal; solvent extraction; naphthenic acid; saponification; hydrolysis-precipitation

Permalink: https://www.hzdr.de/publications/Publ-31067
Publ.-Id: 31067


openTIV

Ziegenhein, T.; Heßenkemper, H.; Lucas, D.

openTIV is a computer vision library mainly developed to evaluate pictures taken from multiphase flows. Specifically, the application of identifying phase interfaces and tracking particles (PTV and PIV) was intended by the authors. Besides that, post-processing libraries to calculate, for example, the standard dimensionless numbers (Reynolds, Morton, Eoetvoes (Bond), etc.) and void fraction profiles are provided as well. All libraries are based on the standard mathematical and physical library, which consists of essential solvers and mathematical structures, inside the package. The library includes the tools to help develop new methods for evaluating images from multiphase flows. It is not intended to provide a complete package of image processing methods, as can be found in the OpenCV package (which can be used with the openTIV libraries).

Keywords: Computer Vision; Multiphase Flow; PIV; PTV; Boundary Tracking; Image Processing

Permalink: https://www.hzdr.de/publications/Publ-31066
Publ.-Id: 31066


Stereotactic ablative body radiotherapy (SABR) combined with Immunotherapy (L19-IL2) in stage IV NSCLC patients, ImmunoSABR: a multicentre, randomised controlled open-label phase II trial

Lieverse, R.; Van, L. E.; Oberije, C.; Troost, E. G. C.; Hadrup, S.; Dingemans, A.; Hendriks, L.; Eckert, F.; Hiley, C.; Dooms, C.; Lievens, Y.; De, J. M.; Hendriks, L.; Bussink, J.; Geets, X.; Valentini, V.; Elia, G.; Nerio, D.; Billiet, C.; Abdollahi, A.; Pasquier, D.; Boisselier, P.; Yaromina, A.; De, R. D.; Dubois, L.; Lambin, P.

About 50% of non-small cell lung cancer (NSCLC) patients have metastatic disease at initial diagnosis, which limits their treatment options and, consequently, the 5-year survival rate (15%). Immune checkpoint inhibitors (ICI), either alone or in combination with chemotherapy, have become standard of care (SOC) for most good performance status patients. However, most patients will not obtain long-term benefit, and new treatment strategies are therefore still needed. We previously demonstrated clinical safety of the tumour-selective immunocytokine L19-IL2, consisting of the anti-EDB scFv L19 antibody coupled to IL2, combined with stereotactic ablative radiotherapy (SABR). Within this phase II ImmunoSABR trial, the combination of SABR with or without ICI and the immunocytokine L19-IL2 will be tested as 1st, 2nd or 3rd line treatment in stage IV NSCLC patients. This bi-modal and triple treatment approach is based on the direct cytotoxic effect of radiotherapy, the tumour selective immunocytokine L19-IL2, the abscopal effect observed distant from the irradiated metastatic site(s), and the memory effect.
This investigator initiated, multicentric, randomised controlled open-label phase II clinical trial (NCT03705403) will test the hypothesis that the combination of SABR and L19-IL2 increases the progression free survival (PFS) in patients with limited metastatic NSCLC. Patients will be stratified according to their metastatic load (oligo-metastatic: up to 5, or poly-metastatic: 6 to 10 metastases). Patients will be randomised by minimisation to the experimental (E-arm) or the control arm (C-arm). The C-arm will receive SOC, according to the local protocol. E-arm oligo-metastatic patients will receive SABR to all lesions followed by L19-IL2 therapy; radiotherapy for poly-metastatic patients consists of irradiation of at least one (symptomatic) to a maximum of 5 lesions (including ICI in both arms if this is the SOC). ImmunoSABR consists of 14 participating centres located in 6 countries. The accrual period will be 2.5 years, starting after the first centre is initiated and active. Primary endpoint is PFS at 1.5 years based on blinded radiological review, and secondary endpoints are overall survival, toxicity, quality of life and abscopal response. Associative biomarker studies, blood and tumour cell immune monitoring, CT-based radiomics, stool collection, iRECIST, and tumour growth rate will be performed. The first results are expected end 2023.

Keywords: Immunotherapy; L19-IL2; anti-PDL1; anti-PD1; radiotherapy; SABR; phase 2; NSCLC; stage IV; multicentre

  • Open Access Logo BMC Cancer 20(2020), 557

Permalink: https://www.hzdr.de/publications/Publ-31064
Publ.-Id: 31064


National societies' needs as assessed by the ESTRO National Society Committee survey: a European perspective

Garibaldi, C.; Jornet, N.; Tan, L.; Bojen, A.; Franco, P.; Bussink, J.; Troost, E. G. C.; Bak, B.; Bibault, J.; Dzhugashvili, M.; Van, D. B. L.; Fizaine, L.; Leci, A.; Ricardi, U.; Jereczek-Fossa, B.

Purpose: to determine how ESTRO can collaborate with Radiation Oncology National Societies (NS) according to its mission and values, and to define the new roadmap to strengthen the NS network role in the forthcoming years.

Materials and methods: the ESTRO NS committee launched a survey addressed to all European National Societies, available online from June 5th to October 30th 2018. Questions were divided into three main sections: 1. general information about NS; 2. relevant activities (to understand the landscape of each NS context of action); 3. relevant needs (to understand how ESTRO can support the NS). Eighty-nine European NS were invited to participate. Respondents were asked to rank ESTRO milestones in order of importance, indicating the level of priority to their society.

Results: a total of 64 out of 89 NS (72%) from 32 European countries completed the questionnaire. The majority of NS ranked “Optimal patient care to cure cancer and to reduce treatment-related toxicity” as the highest level of priority. This aligns well with the ESTRO vision 2030 “Optimal health for all together.” NS also indicated a high need for more consensus guidelines and exchange of best practices, access to high quality accredited education, implementation of the ESTRO School Core Curriculum at the national level, and defining quality indicators and standard in Radiation Oncology, improved communication and increased channelling of information.

Conclusion: The results of this survey will be used to strengthen the relations between ESTRO and European NS to promote and develop initiatives to improve cancer care.

Permalink: https://www.hzdr.de/publications/Publ-31063
Publ.-Id: 31063


Identification of Dy³⁺ /Dy²⁺ as electron trap in persistent phosphors

Joos, J. J.; Korthout, K.; Amidani, L.; Glatzel, P.; Poelman, D.; Smet, P. F.

A long-standing issue in persistent luminescence is settled by providing direct evidence that Dy³⁺ is the main electron trap in Sr₄Al₁₄O₂₅:Eu,Dy by combining laser excitation with X-ray spectroscopy. A reversible electron transfer is demonstrated, controlled by light and showing the same kinetics as the persistent luminescence. Exposure to violet light induces charging by oxidation of the excited Eu²⁺ while Dy³⁺ is simultaneously reduced. Oppositely, detrapping of Dy²⁺ occurs at ambient temperature or by infrared illumination, yielding afterglow or optically stimulated luminescence, respectively.

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Permalink: https://www.hzdr.de/publications/Publ-31060
Publ.-Id: 31060


Metabolomics, machine learning and immunohistochemistry to predict succinate dehydrogenase mutational status in phaeochromocytomas and paragangliomas

Wallace, P. W.; Conrad, C.; Brückmann, S.; Pang, Y.; Caleiras, E.; Murakami, M.; Korpershoek, E.; Zhuang, Z.; Rapizzi, E.; Kroiss, M.; Gudziol, V.; Timmers, H. J. L. M.; Mannelli, M.; Pietzsch, J.; Beuschlein, F.; Pacak, K.; Robledo, M.; Klink, B.; Peitzsch, M.; Gill, A. J.; Tischler, A. S.; de Krijger, R. R.; Papathomas, T.; Aust, D.; Eisenhofer, G.; Richter, S.

Phaeochromocytomas and paragangliomas (PPGL) are rare neuroendocrine tumours with a hereditary background in over one third of patients. Mutations in succinate dehydrogenase (SDH) genes increase the risk for PPGLs and several other tumours. Mutations in subunit B (SDHB) in particular are a risk factor for metastatic disease, further highlighting the importance of identifying SDH mutations for patient management. Genetic variants of unknown significance, where implications for the patient and family members are unclear, are a problem for interpretation. For such cases, reliable methods for evaluating protein functionality are required. Immunohistochemistry for SDHB (SDHB-IHC) is the method of choice, but does not assess functionality at the enzymatic level. Liquid chromatography mass spectrometry-based measurements of metabolite precursors and products of enzymatic reactions provides an alternative method. Here, we compare SDHB-IHC with metabolite profiling in 189 tumours from 187 PPGL patients. Besides evaluating succinate:fumarate ratios (SFR), machine learning algorithms were developed to establish predictive models for interpreting metabolite data. Metabolite profiling showed higher diagnostic specificity compared to SDHB-IHC (99.2% vs 92.5%, p=0.021), whereas sensitivity was comparable. Application of machine learning algorithms to metabolite profiles improved predictive ability over that of the SFR, in particular for hard-to-interpret cases of head and neck paragangliomas (AUC 0.9821 vs. 0.9613, p=0.044). Importantly, the combination of metabolite profiling with SDHB-IHC has complementary utility, as SDHB-IHC correctly classified all but one of the false-negatives from metabolite profiling strategies while metabolite profiling correctly classified all but one of the false-negatives/positives from SDHB-IHC. From 186 tumours with confirmed status of SDHx variant pathogenicity, the combination of the two methods resulted in 185 correct predictions, highlighting the benefits of both strategies for patient management.

Keywords: mass spectrometry; succinate to fumarate ratio; multi-observer; Krebs cycle metabolites; linear discriminant analysis; LC-MS/MS; diagnostics; variants of unknown significance; metabolite profiling; prediction models

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  • Secondary publication expected from 01.07.2021

Permalink: https://www.hzdr.de/publications/Publ-31057
Publ.-Id: 31057


Figure and data from 'Surface Modification of Silicon Nanowire Based Field Effect Transistors with Stimuli Responsive Polymer Brushes for Biosensing Applications'

Baraban, L.; Klinghammer, S.; Rauch, S.; Uhlmann, P.; Pregl, S.; Cuniberti, G.

Figure compilations with the access to the origin files of the graphs. Created by Stephanie Klinghammer and Larysa Baraban: fabrication of SiNQ, measurements)

Keywords: polymer brushes functionalization; iv curves

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  • Reseach data in the HZDR data repository RODARE
    Publication date: 2020-05-20
    DOI: 10.14278/rodare.339

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Permalink: https://www.hzdr.de/publications/Publ-31055
Publ.-Id: 31055


Particle dataset for constructing mineral processing case studies

Pereira, L.; Frenzel, M.; Khodadadzadeh, M.; Tolosana Delgado, R.; Gutzmer, J.

This file contains a train and a test datasets that can be used to construct fictional mineral processing studies, on a particle level, using known equations for different separation techniques. This data was collected with a mineral liberation analyzer at the Helmholtz Institute Freiberg for Resource Technology. The probabilities, and classes present together with the data are part of a publication in the journal of cleaner production. These could be simply removed in order to construct new cases.

Keywords: particle-tracking; geometallurgy; mineral processing modelling; flotation; resource efficiency; automated mineralogy

  • Reseach data in the HZDR data repository RODARE
    Publication date: 2020-05-19
    DOI: 10.14278/rodare.335
    License: CC-BY-4.0

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Permalink: https://www.hzdr.de/publications/Publ-31053
Publ.-Id: 31053


Charged pion production in Au+Au collisions at sqrt(s_NN) = 2.4 GeV

Adamczewski-Musch, J.; Arnold, O.; Behnke, C.; Belounnas, A.; Belyaev, A.; Berger-Chen, J. C.; Biernat, J.; Blanco, A.; Blume, C.; Boehmer, M.; Bordalo, P.; Chernenko, S.; Chlad, L.; Ciepal, I.; Deveaux, C.; Dreyer, J.; Dybczak, A.; Epple, E.; Fabbietti, L.; Fateev, O.; Filip, P.; Fonte, P.; Franco, C.; Friese, J.; Froehlich, I.; Galatyuk, T.; Garzon, J. A.; Gernhaeuser, R.; Glaessel, S.; Golubeva, M.; Greifenhagen, R.; Guber, F.; Gumberidze, M.; Harabasz, S.; Heinz, T.; Hennino, T.; Hlavac, S.; Höhne, C.; Holzmann, R.; Ierusalimov, A.; Ivashkin, A.; Kämpfer, B.; Karavicheva, T.; Kardan, B.; Koenig, I.; Koenig, W.; Kohls, M.; Kolb, B. W.; Korcyl, G.; Kornakov, G.; Kornas, F.; Kotte, R.; Kugler, A.; Kunz, T.; Kurepin, A.; Kurilkin, A.; Kurilkin, P.; Ladygin, V.; Lalik, R.; Lapidus, K.; Lebedev, A.; Lopes, L.; Lorenz, M.; Mahmoud, T.; Maier, L.; Malige, A.; Mangiarotti, A.; Markert, J.; Matulewicz, T.; Maurus, S.; Metag, V.; Michel, J.; Mihaylov, D. M.; Morozov, S.; Muentz, C.; Muenzer, R.; Naumann, L.; Nowakowski, K.; Palka, M.; Parpottas, Y.; Pechenov, V.; Pechenova, O.; Petukhov, O.; Piasecki, K.; Pietraszko, J.; Przygoda, W.; Pysz, K.; Ramos, S.; Ramstein, B.; Reshetin, A.; Rodriguez-Ramos, P.; Rathod, N.; Rosier, P.; Rost, A.; Rustamov, A.; Sadovsky, A.; Salabura, P.; Scheib, T.; Schuldes, H.; Schwab, E.; Scozzi, F.; Seck, F.; Sellheim, P.; Selyuzhenkov, I.; Siebenson, J.; Silva, L.; Singh, U.; Smyrski, J.; Sobolev, Y. G.; Spataro, S.; Spies, S.; Stroebele, H.; Stroth, J.; Strzempek, P.; Sturm, C.; Svoboda, O.; Szala, M.; Tlusty, P.; Traxler, M.; Tsertos, H.; Usenko, E.; Wagner, V.; Wendisch, C.; Wiebusch, M. G.; Wirth, J.; Wojcik, D.; Zanevsky, Y.; Zumbruch, P.

We present high-statistic data on charged pion emission from Au+Au collisions at sqrt(s_NN) = 2.4 GeV (corresponding to E_beam = 1.23 A GeV) in four centrality classes in the range 0 - 40% of the most central collisions. The data are analyzed as a function of transverse momentum, transverse mass, rapidity, and polar angle. Pion multiplicity per participating nucleon decreases moderately with increasing centrality. The polar angular distributions are found to be non-isotropic even for the most central event class. Our results on pion multiplicity fit well into the general trend of the world data, but undershoot by 2.5σ data from the FOPI experiment measured at slightly lower beam energy. We compare our data to state-of-the-art transport model calculations (PHSD, IQMD, PHQMD, GiBUU and SMASH) and find substantial differences between the measurement and the results of these calculations.

Permalink: https://www.hzdr.de/publications/Publ-31052
Publ.-Id: 31052


Nonlinear losses in magnon transport due to four-magnon scattering

Hula, T.; Schultheiß, K.; Buzdakov, A.; Körber, L.; Bejarano, M.; Flacke, L.; Liensberger, L.; Weiler, M.; Shaw, J. M.; Nembach, H. T.; Faßbender, J.; Schultheiß, H.

We report on the impact of nonlinear four-magnon scattering on magnon transport in microstructured waveguides with low magnetic damping. Using microfocused Brillouin light scattering, we analyze magnon propagation lengths in a broad range of excitation powers and observe a decrease of the attenuation length at high powers, which is consistent with the onset of nonlinear four-magnon scattering. Hence, when measuring magnon propagation lengths and deriving damping parameters from those results, one needs to be careful to stay in the linear regime. Otherwise, the intrinsic nonlinearity of magnetization dynamics may lead to a misinterpretation of magnon propagation lengths and, thus, to wrong values of the magnetic damping of the system.

  • Applied Physics Letters 117(2020)4, 042404
    Online First (2020) DOI: 10.1063/5.0015269

Permalink: https://www.hzdr.de/publications/Publ-31050
Publ.-Id: 31050


Classification of the source of treatment deviation in proton therapy using prompt-gamma imaging information

Khamfongkhruea, C.; Berthold, J.; Janssens, G.; Petzoldt, J.; Smeets, J.; Pausch, G.; Richter, C.

Purpose: Prompt-gamma imaging (PGI) based range verification has been successfully implemented in clinical proton therapy recently and its sensitivity to detect treatment deviations is currently investigated. The cause of treatment deviations can be multiple - e.g. CT-based range prediction, patient setup, and anatomical changes. Hence, it would be beneficial, if PGI-based verification would not only detect a treatment deviation but would also be able to directly identify its most probable source. Here, we propose a heuristically derived decision tree approach to automatically classify the sources of range deviation in proton pencil-beam scanning (PBS) treatments of head and neck tumors based on range information obtained with a PGI slit camera.
Materials and Methods: The decision tree model was iteratively generated on a training dataset of different anatomical complexities, for an anthropomorphic head phantom and patient CT data (planning and control CTs) from 5 patients. Different range prediction errors, setup changes and relevant and non-relevant anatomical changes were introduced or derived from control CTs, summing up to a total of 98 training scenarios. Independent validation was performed for another 98 scenarios, derived solely from patient CT data of another 7 patients. PBS head and neck treatment plans were generated for the nominal scenario. For all PBS spots in the investigated field, PGI profiles were simulated using a dedicated analytical model of the slit camera for the nominal as well as the different error scenarios. From comparison of PGI profiles for nominal and error scenarios, a spot-wise range shift was determined for each error scenario. The heuristic approach includes a pre-filtering of the most suitable PBS spots for PGI treatment verification. From the validation, the accuracy, sensitivity and specificity of the model were determined.
Results: A five-step consecutive filter was developed to pre-select PBS spots. On average, 31% of spots (1044 spots) remained as input for the classification model. The derived heuristic decision tree model is based on five parameters: The coefficient of determination (R2), the slope and intercept of the linear regression between PGI-derived range shifts and the respectively predicted proton ranges for the investigated PBS spots, as well as the average and standard deviation of the PGI-derived shifts. With this approach, 94 of 98 error scenarios could be classified correctly in validation (accuracy of 96%). A sensitivity and specificity of 100% and 86% was reached.
Conclusions: In this simulation study it was demontrated that the source of a treatment deviation can be identified from simulated PGI information in head and neck tumor treatments with high sensitivity and specificity. The application, refinement and evaluation of the approach on measured PGI data will be the next step to show the clinical feasibility of PGI-based error source classification.

Permalink: https://www.hzdr.de/publications/Publ-31049
Publ.-Id: 31049


A radiopharmacologist's and radiochemist's view on targeting the Eph/ephrin receptor tyrosine kinase system

Neuber, C.; Belter, B.; Mamat, C.; Pietzsch, J.

In the last decade, there have been extensive efforts to open up the Eph/ephrin subfamily of the receptor tyrosine kinase family for diagnostic and therapeutic applications. Besides classical pharmaceutical developments, which focus either on drugs targeting the extracellular ligand binding domains or the intracellular tyrosine kinase domains of these receptors, there also have been first radiopharmaceutical approaches. Here the focus is on the development of specific and selective probes for molecular imaging, particularly, by means of positron emission tomography, and the functional characterization of the Eph/ephrin subfamily in certain target tissues. The aim of this mini-review is to summarize the different approaches towards Eph-targeting radiotracers by using antibodies, peptides, and small molecules, and to discuss their radiopharmacological characterization. With regard to the small molecules, further considerations will focus on the design and synthesis of non-radioactive reference compounds and precursors as well as on radiolabeling strategies.

Keywords: Antibodies; cancer theranostics; extracellular ligand; fluorine-18; peptides; positron emission tomography; radiotracer; receptor tyrosine kinases; tyrosine kinase inhibitors; small molecule

Permalink: https://www.hzdr.de/publications/Publ-31047
Publ.-Id: 31047


Anisotropic exclusion effect between photocatalytic Ag/AgCl Janus particles and passive beads in a dense colloidal matrix

Huang, T.; Gobeil, S.; Wang, X.; Misko, V.; Nori, F.; de Malsche, W.; Faßbender, J.; Makarov, D.; Cuniberti, G.; Baraban, L.

Synthetic nano- and micromotors interact with each other and their surroundings in a complex manner. Here, we report on the anisotropy of active-passive particle interaction in a soft matter system containing an immobile yet photochemical Ag/AgCl-based Janus particle embedded in a dense matrix of passive beads in pure water. The asymmetry in the chemical gradient around the Janus particle, triggered upon visible light illumination, distorts the isotropy of the surrounding electric potential and results in the repulsion of adjacent passive beads to a certain distance away from the Janus particle. This exclusion effect is found to be anisotropic with larger distances to passive beads in front of the Ag/AgCl cap of the Janus particle. We provide insight into this phenomenon by performing the angular analysis of the radii of exclusion and tracking their time evolution at the level of a single bead. Our study provides a novel fundamental insight into the collective behavior of a complex mixture of active and passive particles and is relevant for various application scenarios, e.g., particle transport at micro- and nanoscale and local chemical sensing.

Keywords: photocatalytic reaction; micro and nanomotors; visible light; active Janus particles; spherical colloidal particles; exclusion phenomena

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  • Reseach data in the HZDR data repository RODARE
    Publication date: 2020-05-18
    DOI: 10.14278/rodare.329
    License: CC-BY-4.0

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Permalink: https://www.hzdr.de/publications/Publ-31046
Publ.-Id: 31046


Annual Report 2019 - Institute of Ion Beam Physics and Materials Research

Faßbender, J.; Helm, M.; Zahn, P.

The Institute of Ion Beam Physics and Materials Research conducts materials research for future applications in, e.g., information technology. To this end, we make use of the various possibilities offered by our Ion Beam Center (IBC) for synthesis, modification, and analysis of thin films and nanostructures, as well as of the free-electron laser FELBE at HZDR for THz spectroscopy. The analyzed materials range from semiconductors and oxides to metals and magnetic materials. They are investigated with the goal to optimize their electronic, magnetic, optical as well as structural functionality. This research is embedded in the Helmholtz Association’s programme “From Matter to Materials and Life”. Seven publications from last year are highlighted in this Annual Report to illustrate the wide scientific spectrum of our institute.
After the scientific evaluation in the framework of the Helmholtz Programme-Oriented Funding (POF) in 2018 we had some time to concentrate on science again before end of the year a few of us again had to prepare for the strategic evaluation which took place in January 2020, which finally was also successful for the Institute.
In 2019, there have been a number of organizational changes. First, and most prominently, we were able to hire Prof. Dr. Anton Wallner as new head of our department Accelerator Mass Spectrometry (AMS) and Isotope Research. This appointment is jointly with the TU Dresden where Toni has recei¬ved a chair in the Institute of Nuclear and Particle Physics. Along with this employment, our scientific advisory board and board of trustees approved the acquisition of a dedicated 1 MV accele¬rator for AMS including a laser detachment system. With this move, we hope to widen the scope of the user facility Ion Beam Center to new user communities in the field of nuclear astrophysics, environmental and geosciences. Second, the department Ion Beam Center is now headed by Dr. Stefan Facsko, who took over the responsibility from Dr. Johannes von Borany who stepped down for partial retirement. Stefan has been working in the Ion Beam Center since 2003 in various functions and is one of our most established researchers. We wish him all the best for this responsible position. Third, after the successful evaluation of Dr. Denys Makarov we created a new department Intelligent Materials and Devices, which is now headed by Denys. For his outstanding work in the field of mag¬netic sensor technology he also received the HZDR Research Award 2019. In the same ceremony, Dr. Jacob König-Otto received the HZDR Doctoral Prize 2019 for his dissertation at our Institute. Fourth, in fall we struck a new path and created a young researcher group on “Immuno-oncology on a chip: nano-assisted screening for cancer therapy” across disciplines and Institutes headed by Dr. Larysa Baraban. Larysa heads a group in the Institute of Radiopharmaceutical Cancer Research and collabo¬rates closely with our colleagues Dr. Artur Erbe on nanodevices and Dr. Denys Makarov on sensorics. We believe that this synergetic approach will pave the way to a fast and cost-efficient screening technology for personalized health care.
Again, in 2019, the level of newly received third-party funding was very good. In particular, we received the funding for two Helmholtz Innovation Laboratories (HIL); one on thermal treatment technology for defect engineering (UltraTherm) headed by Dr. Lars Rebohle and one on flexible sensors (FlexiSens) headed by Dr. Denys Makarov. The main emphasis of both HILs is to provide support of and technology transfer to small and medium enterprises in the respective technological areas. We are sure that in addition to our ion technology service provided via the HZDR Innovation GmbH both Innovation Labs will boost our technology transfer activities.
Several conferences and workshops were organized by scientists from our institute: the “Ion Beam Physics Workshop” as the annual meeting of the German Ion Beam Community was organized by Dr. Stefan Facsko and attracted around 50 participants to discuss the newest national developments and research in the field of ion beam physics. In addition, the “3rd European Focused Ion Beam Network Workshop” was organized by Dr. Hans-Jürgen Engelmann and co-workers; 135 participants from 17 countries found their way to HZDR to discuss current research topics and exchange experience in Focused-Ion-Beam (FIB) and Scanning-Electron-Microscopy (SEM) work.
Finally, we would like to cordially thank all partners, friends, and organizations who supported our progress in 2019. Special thanks are due to 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 Energy of the Federal Government of Germany. Numerous 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 again all members of our institute for their efforts and excellent contributions in 2019.

  • Open Access Logo Wissenschaftlich-Technische Berichte / Helmholtz-Zentrum Dresden-Rossendorf; HZDR-109 2020
    ISSN: 2191-8708, eISSN: 2191-8716

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Permalink: https://www.hzdr.de/publications/Publ-31045
Publ.-Id: 31045


Soft Hydrothermal Synthesis of Hafnon, HfSiO4

Estevenon, P.; Kaczmarek, T.; Rafiuddin, M. R.; Welcomme, E.; Szenknect, S.; Mesbah, A.; Moisy, P.; Poinssot, C.; Dacheux, N.

The conditions allowing the preparation of single phase HfSiO4 has been determined through a multiparametric study by varying the concentrations of the reactants, the pH of the reactive media or the temperature and duration of the hydrothermal treatment. HfSiO4 was prepared through relatively soft conditions (pH ≤ 1.6, CSi ≈ CHf 0.21 mol·L‑1, T ≥ 150°C for t ≥ 24 hours).

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  • Reseach data in the HZDR data repository RODARE
    Publication date: 2020-01-29
    DOI: 10.14278/rodare.327

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Permalink: https://www.hzdr.de/publications/Publ-31043
Publ.-Id: 31043


Yu-Shiba-Rusinov bands in ferromagnetic superconducting diamond

Zhang, G.; Samuely, T.; Iwahara, N.; Kačmarčík, J.; Wang, C.; May, P. W.; Jochum, J. K.; Onufriienko, O.; Szabó, P.; Zhou, S.; Samuely, P.; Moshchalkov, V. V.; Chibotaru, L. F.; Rubahn, H.-G.

The combination of different exotic properties in materials paves the way for the emergence of their new potential applications. An example is the recently found coexistence of the mutually antagonistic ferromagnetism and superconductivity in hydrogenated boron-doped diamond, which promises to be an attractive system with which to explore unconventional physics. Here, we show the emergence of Yu-Shiba-Rusinov (YSR) bands with a spatial extent of tens of nanometers in ferromagnetic superconducting diamond using scanning tunneling spectroscopy. We demonstrate theoretically how a two-dimensional (2D) spin lattice at the surface of a three-dimensional (3D) superconductor gives rise to the YSR bands and how their density-of-states profile correlates with the spin lattice structure. The established strategy to realize new forms of the coexistence of ferromagnetism and superconductivity opens a way to engineer the unusual electronic states and also to design better-performing superconducting devices.

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Permalink: https://www.hzdr.de/publications/Publ-31042
Publ.-Id: 31042


In situ study of the synthesis of thorite (ThSiO4) under environmental representative conditions

Estevenon, P.; Causse, J.; Szenknect, S.; Welcomme, E.; Mesbah, A.; Moisy, P.; Poinssot, C.; Dacheux, N.

Thorite, ThSiO4 with Zircon structure type, is one of the most abundant natural source of thorium on earth. While actinides are known to form nanoparticles in silicate medium, no direct link between those colloids and crystalline form of thorite was evidenced until now. Here we show that thorite can be produced in experimental conditions close to environmental pH and temperature. Thanks to in-situ Small and Wide Angle X-rays Scattering (SWAXS) measurements, colloids of a few nanometers are first evidenced for low reaction time. These colloids exhibit elongated shapes and finally tend to aggregate after the size has reached 10 nm. Once aggregated, the system goes through a maturation step finishing with the emergence of nanocrystallites presenting thorite zircon structure. This maturation step is longer when the reaction temperature is decreased highlighting kinetic considerations. The conclusions of this article have potential implications in the paragenesis of Th minerals deposits, but also in the behaviour of Th and, by analogy, tetravalent actinides in the environment. The Th-silicate colloids evidenced in this work have, at low temperature and at near neutral pH, a long-term stability and a morphology in favor of a high mobility in groundwaters. If these species are formed in more diluted media, this could be problematic regarding to the spreading of Th and, by analogy of others tetravalent actinides in the environment.

  • Reseach data in the HZDR data repository RODARE
    Publication date: 2020-05-12
    DOI: 10.14278/rodare.325

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Permalink: https://www.hzdr.de/publications/Publ-31041
Publ.-Id: 31041


Formation of PuSiO4 under hydrothermal conditions

Estevenon, P.; Welcomme, E.; Tamain, C.; Jouan, G.; Szenknect, S.; Mesbah, A.; Poinssot, C.; Moisy, P.; Dacheux, N.

Attempts to synthesize plutonium (IV) silicate, PuSiO4, have been performed on the basis of the results recently reported in the literature for CeSiO4, ThSiO4 and USiO4 under hydrothermal conditions. Although it was not possible to prepare PuSiO4 by applying the conditions reported for thorium and uranium, an efficient way of PuSiO4 synthesis was established following those optimized for CeSiO4 system. This method was based on the slow oxidation of plutonium (III) silicate reactants under hydrothermal conditions at 150°C in hydrochloric acid (pH = 3 – 4). This result shed a new light on the potential behavior of plutonium in reductive environment, highlighted the representativeness of cerium surrogates to study plutonium in such conditions and brought some important pieces of information on plutonium chemistry in silicate solutions.

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  • Reseach data in the HZDR data repository RODARE
    Publication date: 2020-04-20
    DOI: 10.14278/rodare.295

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Permalink: https://www.hzdr.de/publications/Publ-31040
Publ.-Id: 31040


The Serial Interface Package -- v3.0

Seilmayer, M.

The package enables reading and writing binary and ASCII data to RS232/RS422/RS485 or any other virtual serial interface of the computer. The major extensions are made with new functions and an improved robustness.

Keywords: RS232; RS485; serial interface; R

  • Software in external data repository
    Publication year 2020
    Programming language: R, Tcl/TK
    System requirements: Windows, Linux, MacOS
    License: GPL-2Link to location

Permalink: https://www.hzdr.de/publications/Publ-31039
Publ.-Id: 31039


MR-guided proton therapy: a review and a preview

Hoffmann, A.; Oborn, B.; Moteabbed, M.; Yan, S.; Bortfeld, T.; Knopf, A.; Fuchs, H.; Georg, D.; Seco, J.; Francesca Spadea, M.; Jäkel, O.; Kurz, C.; Parodi, K.

Background
The targeting accuracy of proton therapy (PT) for moving soft-tissue tumours is expected to greatly improve by real-time magnetic resonance imaging (MRI) guidance. The integration of MRI and PT at the treatment isocenter would offer the opportunity of combining the unparalleled soft-tissue contrast and real-time imaging capabilities of MRI with the most conformal dose distribution and best dose steering capability provided by modern PT. However, hybrid systems for MR-integrated PT (MRiPT) have not been realized so far due to a number of hitherto open technological challenges. In recent years, various research groups have started addressing these challenges and exploring the technical feasibility and clinical potential of MRiPT. The aim of this contribution is to review the different aspects of MRiPT, to report on the status quo and to identify important future research topics.

Methods
Four aspects currently under study and their future directions are discussed: modelling and experimental investigations of electromagnetic interactions between the MRI and PT systems, integration of MRiPT workflows in clinical facilities, proton dose calculation algorithms in magnetic fields, and MRI-only based proton treatment planning approaches.

Conclusions
Although MRiPT is still in its infancy, significant progress on all four aspects has been made, showing promising results that justify further efforts for research and development to be undertaken. First non-clinical research solutions have recently been realized and are being thoroughly characterized. The prospect that first prototype MRiPT systems for clinical use will likely exist within the next 5 to 10 years seems realistic, but requires significant work to be performed by collaborative efforts of research groups and industrial partners.

Keywords: Proton therapy; magnetic resonance imaging; image guidance

Permalink: https://www.hzdr.de/publications/Publ-31038
Publ.-Id: 31038


Clinical outcome of PSMA-guided radiotherapy for patients with oligorecurrent prostate cancer

Koerber, S. A.; Sprute, K.; Kratochwil, C.; Winter, E.; Haefner, M. F.; Katayama, S.; Schlampp, I.; Herfarth, K.; Kopka, K.; Afshar-Oromieh, A.; Zschaebitz, S.; Holland-Letz, T.; Choyke, P. L.; Jaeger, D.; Hohenfellner, M.; Haberkorn, U.; Debus, J.; Giesel, F. L.

Purpose.
First-line treatment of patients with recurrent, metastatic prostate cancer involves hormone therapy with or without additional systemic therapies. Prostate-specific membrane antigen (PSMA) positron emission tomography (PET)/computed tomography (CT) allows the detection of oligometastatic disease that may be amenable to image-guided radiotherapy. The current study classifies the type and localization of metastases and the clinical outcome of PSMA-PET/CT-guided radiotherapy to selected metastases.
Materials and methods.
Between 2011 and 2019, 86 patients with recurrent, oligometastatic prostate carcinoma were identified by PSMA-PET/CT and were treated with image-guided radiotherapy of their metastases. Sites of relapse were characterized, and the primary endpoint overall survival (OS), biochemical progression-free survival (bPFS), and androgen deprivation therapy (ADT)-free survival were tabulated.
Results
In total, 37% of the metastases were bone metastases, 48% were pelvic nodalmetastases, and 15% were nodalmetastases outside of the pelvis. After PSMA-guided radiotherapy, a biochemical response was detected in 83% of the cohort. A statistically significant decrease in the standard uptake value (SUV) was seen in irradiated metastases. After a median follow-up of 26 months, the 3-year OS and bPFS were 84% and 55%, respectively. The median time of ADT-free survival was 13.5 months. A better clinical outcome was observed for patients receiving concomitant ADT or more than 24 fractions of radiation.
Conclusion.
PSMA-guided radiotherapy is a promising therapeutic approach with excellent infield control for men with oligorecurrent prostate carcinoma. However, prospective, randomized trials are necessary to determine if this approach confers a survival advantage.

Keywords: Prostate cancer; PSMA; PET; Metastases; SUV; OS

Permalink: https://www.hzdr.de/publications/Publ-31037
Publ.-Id: 31037


Oscillatory surface deformation of paramagnetic rare earth solutions driven by an inhomogeneous magnetic field

Fritzsche, B.; Mutschke, G.; Meinel, T.; Yang, X.; Lei, Z.; Eckert, K.

The deformation of the free surface of a paramagnetic liquid subjected to a non-uniform magnetic field has been studied. A transient deformation of the surface caused by the interplay of gravity, magnetic field and surface tension is observed when a permanent magnet is moved vertically downwards to the free surface of the liquid. Different concentrations of rare-earth metal salt (DyCl 3 ) were used and different magnet velocities were studied. The deformation of the interface was followed optically by means of a microscope and recorded with a high-speed camera. The experimental results are compared and discussed with complementary numerical simulations. Detailed results are given for the static shape of the deformed surface and the temporal evolution of the surface deformation below the center of the magnet. The frequency of the surface oscillations is found to depend on the concentration of the salt and is compared with analytical findings. Finally, a potential application of the effects observed is presented.

Keywords: Magnetic field; magnetic gradient force; rare earth; dysprosium; interfacial instability; free surface; oscillations

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Permalink: https://www.hzdr.de/publications/Publ-31036
Publ.-Id: 31036


Broadband Infrared LEDs based on Europium-To-Terbium Charge Transfer Luminescence

Joos, J.; van der Heggen, D.; Martin, L.; Amidani, L.; Smet, P.; Barandiarán, Z.; Seijo, L.

A broadband infrared (IR) light-emitting diode (LED) for versatile spectroscopic use is constructed, based on a novel type of broadband IR luminescence. This peculiar emission is identified in europium and terbium codoped CaS for which the spectrum partially overlaps with the red Eu2+ emission and ranges up to 1200 nm. It can be efficiently excited with visible light. Experimental evidence for metal-to-metal charge transfer (MMCT) luminescence is collected, comprising data from luminescence spectroscopy, microscopy and X-ray spectroscopy. State-of-the-art multiconfigurational ab initio calculations allow to attribute the infrared band to the radiative decay of a metastable MMCT state of a Eu2+-Tb3+ pair. The calculations explain why no MMCT emission is found in the similar compound SrS:Eu,Tb and are used to anticipate how to fine-tune the characteristics of the MMCT luminescence.

Permalink: https://www.hzdr.de/publications/Publ-31034
Publ.-Id: 31034


The role of postoperative thoracic radiotherapy and prophylactic cranial irradiation in early stage small cell lung cancer: patient selection among ESTRO experts

Putora, P.; de Ruysscher, D.; Glatzer, M.; Widder, J.; van Houtte, P.; Troost, E. G. C.; Slotman, B.; Ramella, S.; Pöttgen, C.; Peeters, S.; Nestle, U.; Mcdonald, F.; Le, P. C.; Dziadziuszko, R.; Belderbos, J.; Faivre-Finn, C.

The role of prophylactic cranial irradiation (PCI) and thoracic radiotherapy (TRT) is unclear in resected small cell lung cancer (SCLC). Methods: Thirteen European radiotherapy experts on SCLC were asked to describe their strategies on PCI and TRT for patients with resected SCLC. The treatment strategies were converted into decision trees and analyzed for consensus and discrepancies. Results: For patients with resected SCLC and positive lymph nodes most experts recommend prophylactic cranial irradiation and thoracic radiotherapy. For elderly patients with resected node negative SCLC, most experts do not recommend thoracic radiotherapy or prophylactic cranial irradiation. Conclusion: PCI and TRT are considered in patients with resected SCLC and these treatments should be discussed with the patient in the context of shared decision-making.

Permalink: https://www.hzdr.de/publications/Publ-31032
Publ.-Id: 31032


Is reducing irradiated margins key to improving outcomes for radiotherapy

van Herk, M.; Osorio, E.; Troost, E. G. C.

Radiotherapy is a four-dimensional geometrical challenge. For modern radiotherapy planning, gross tumour volume (GTV) is pictured before treatment using CT scanning fused with anatomical and functional imaging. To account for microscopic tumour spread, a safety margin is added to the GTV and corrected for anatomical boundaries to determine the clinical target volume (CTV). Finally, systematic and random errors occurring during the fractionated course of radiotherapy are corrected for by adding another safety margin.

  • Lancet Oncology 20(2019)9, 1208-1210

Permalink: https://www.hzdr.de/publications/Publ-31031
Publ.-Id: 31031


Integral multi-scenario robustness evaluation of classical and anatomical robust optimization in head and neck cancer proton therapy

Cubillos Mesias, M.; Troost, E. G. C.; Lohaus, F.; Agolli, L.; Rehm, M.; Richter, C.; Stützer, K.

Classical robust optimization considers uncertainties in patient setup and particle range. Usually plan robustness is evaluated from calculation of perturbed dose distributions based on the planning CT, without considering potential anatomical changes that may occur during the treatment course. Our aim was to compare the overall plan robustness of classical robust optimization (cRO) with the recently proposed anatomical robust optimization (aRO) based on an integral multi-scenario evaluation, considering all types of uncertainties including anatomical variations.

  • Abstract in refereed journal
    Radiotherapy and Oncology 133(2019)1, S488-S489

Permalink: https://www.hzdr.de/publications/Publ-31030
Publ.-Id: 31030


Visualizing Magnetic Structure in 3D Nanoscale Ni–Fe Gyroid Networks

Llandro, J.; Love, D. M.; Kovács, A.; Caron, J.; Vyas, K. N.; Kakay, A.; Salikhov, R.; Lenz, K.; Faßbender, J.; Scherer, M. R. J.; Cimorra, C.; Steiner, U.; Barnes, C. H. W.; Dunin-Borkowski, R. E.; Fukami, S.; Ohno, H.

Arrays of interacting 2D nanomagnets display unprecedented electromagnetic properties via collective effects, demonstrated in artificial spin ices and magnonic crystals. Progress toward 3D magnetic metamaterials is hampered by two challenges: fabricating 3D structures near intrinsic magnetic length scales (sub-100 nm) and visualizing their magnetic configurations. Here, we fabricate and measure nanoscale magnetic gyroids, periodic chiral networks comprising nanowire-like struts forming three-connected vertices. Via block copolymer templating, we produce Ni75Fe25 single-gyroid and double-gyroid (an inversion pair of single-gyroids) nanostructures with a 42 nm unit cell and 11 nm diameter struts, comparable to the exchange length in Ni–Fe. We visualize their magnetization distributions via off-axis electron holography with nanometer spatial resolution and interpret the patterns using finite-element micromagnetic simulations. Our results suggest an intricate, frustrated remanent state which is ferromagnetic but without a unique equilibrium configuration, opening new possibilities for collective phenomena in magnetism, including 3D magnonic crystals and unconventional computing.

Keywords: magnetic metamaterials gyroids transmission electron microscopy off-axis electron holography

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  • Secondary publication expected from 06.04.2021

Permalink: https://www.hzdr.de/publications/Publ-31026
Publ.-Id: 31026


Electron Concentration Limit in Ge Doped by Ion Implantation and Flash Lamp Annealing

Prucnal, S.; Żuk, J.; Hübner, R.; Duan, J.; Wang, M.; Pyszniak, K.; Drozdziel, A.; Turek, M.; Zhou, S.

Controlled doping with an effective carrier concentration higher than 10^20 cm-3 is a key challenge for the full integration of Ge into silicon-based technology. Such a highly doped layer of both p- and n type is needed to provide ohmic contacts with low specific resistance. We have studied the effect of ion implantation parameters i.e., ion energy, fluence, ion type, and protective layer on the effective concentration of electrons. We have shown that the maximum electron concentration increases as the thickness of the doping layer decreases. The degradation of the implanted Ge surface can be minimized by performing ion implantation at temperatures that are below -100 C with ion flux less than 60 nAcm-2 and maximum ion energy less than 120 keV. The implanted layers are flash-lamp annealed for 20 ms in order to inhibit the diffusion of the implanted ions during the recrystallization process.

Keywords: Ge; ion implantation; flash lamp annealing; n-type doping; Raman spectroscopy

Permalink: https://www.hzdr.de/publications/Publ-31025
Publ.-Id: 31025


High-field magnetoacoustics of a Dy2Fe14Si3 single crystal

Andreev, A. V.; Gorbunov, D.; Nomura, T.; Zvyagin, A. A.; Zvyagina, G. A.; Zherlitsyn, S.

Dy2Fe14Si3 (hexagonal crystal structure of the Th2Ni17 type) is a highly-anisotropic ferrimagnet with spontaneous magnetic moment Ms=8µB per formula unit (at 2 K), directed along the Fe sublattice, and Curie temperature TC=500 K. The magnetic anisotropy is of the easy-plane type with the [100] axis as an easy magnetization direction. Large anisotropy is observed also within the basal plane. In fields applied along the [100] and [120] axes, field-induced phase transitions were observed at 33 T (of thefirst order) and at 41 T (of the second order), respectively (at 2 K). Relative changes of sound velocity and changes of sound attenuation at these phase transitions in a Dy2Fe14Si3 single crystal were measured in pulsed magneticfields up to 58 T at 2 K and elevated temperatures. The performed theoretical analysis suggests that the interaction of the elastic subsystem with the magnetic one is of the exchange-striction nature.

Permalink: https://www.hzdr.de/publications/Publ-31022
Publ.-Id: 31022


Once daily versus radiotherapy in the management of limited disease small cell lung cancer - Decision criteria in routine practice

Glatzer, M.; Faivre-Finn, C.; de Ruysscher, D.; Widder, J.; van Houtte, P.; Troost, E. G. C.; Dahele, M.; Slotman, B.; Ramella, S.; Pöttgen, C.; Peeters, S.; Nestle, U.; Mcdonald, F.; Le Pechoux, C.; Dziadziuszko, R.; Belderbos, J.; Putora, P.

Background: In limited disease small cell lung cancer, the convert trial has demonstrated similar results with once-daily (QD) radiotherapy (66 Gy) and twice-daily (BID) radiotherapy (45 Gy). The selection among these regimes may be influenced by several factors. Methods: Thirteen European radiotherapy experts in SCLC as defined by the European Society for Therapeutic Radiation Oncology (ESTRO) were asked to describe their strategies in the management of LD-SCLC. The decision criteria were unified, the strategies were converted into decision trees and analysed for consensus and discrepancies. Results: Logistical reasons, performance status of the patient and dose constraints were the three major decision criteria used by most experts in decision making. The use of QD and BID regimes was balanced among European experts, but there was a trend towards the BID regime for fit patients able to travel twice a day to the radiotherapy site. Conclusion: BID and QD radiotherapy are both accepted treatment options among experts and the decision may be influenced by pragmatic factors such as availability of transportation.

Permalink: https://www.hzdr.de/publications/Publ-31021
Publ.-Id: 31021


Quantum and classical phase-space dynamics of a free-electron laser

Carmesin, C. M.; Peter, K.; Enno, G.; Sauerbrey, R.; Schleich, W. P.

In a quantum mechanical description of the free-electron laser (FEL), the electrons jump on discrete momentum ladders, while they follow continuous trajectories according to the classical description. In order to observe the transition from quantum to classical dynamics, it is not sufficient that many momentum levels are involved. Only if additionally the initial momentum spread of the electron beam is larger than the quantum mechanical recoil, caused by the emission and absorption of photons, the quantum dynamics in phase space resembles the classical one. Beyond these criteria, quantum signatures of averaged quantities like the FEL gain might be washed out.

Permalink: https://www.hzdr.de/publications/Publ-31016
Publ.-Id: 31016


Crystal Growth of Spin-frustrated Ba4Nb0.8Ir3.2O12: A Possible Spin Liquid Material

Thakur, G. S.; Chattopadhyay, S.; Doert, T.; Herrmannsdörfer, T.; Felser, C.

Polycrystalline Ba4NbIr3O12 has recently been shown to be a promising spin liquid candidate. We report an easy and reliable method to grow millimeter-sized single crystals of this trimer-based spin liquid candidate material with the actual stoichiometry of Ba4Nb0.8Ir3.2O12. The growth of large crystals is achieved using BaCl as flux. The crystals show a hexagonal platelike habit with edges up to 3 mm in length. The structure is confirmed by single-crystal X-ray diffraction and is found to be the same as that of the previously reported phase Ba12Nb2.4Ir9.6O36 [Ba4Nb0.8Ir3.2O12], indeed with a mixed occupancy of Nb/Ir at the 3a site. The magnetic and calorimetric study on the individual single crystals confirms the possibility of a spin liquid state consistent with a recent report on a polycrystalline sample.

Permalink: https://www.hzdr.de/publications/Publ-31014
Publ.-Id: 31014


Fermion sign problem in path integral Monte Carlo simulations: Quantum dots, ultracold atoms, and warm dense matter

Dornheim, T.

The ab initio thermodynamic simulation of correlated Fermi systems is of central importance for many applications, such as warm dense matter, electrons in quantum dots, and ultracold atoms. Unfortunately, path integral Monte Carlo (PIMC) simulations of fermions are severely restricted by the notorious fermion sign problem (FSP). In this paper, we present a hands-on discussion of the FSP and investigate in detail its manifestation with respect to temperature, system size, interaction-strength and -type, and the dimensionality of the system. Moreover, we analyze the probability distribution of fermionic expectation values, which can be non-Gaussian and fat-tailed when the FSP is severe. As a practical application, we consider electrons and dipolar atoms in a harmonic confinement, and the uniform electron gas in the warm dense matter regime. In addition, we provide extensive PIMC data, which can be used as a reference for the development of new methods and as a benchmark for approximations.

Keywords: path integral Monte Carlo; statistical physics; sign problem; computational physics

Permalink: https://www.hzdr.de/publications/Publ-31012
Publ.-Id: 31012


Natural convection heat transfer performance of additively manufactured tube bundle heat exchangers with novel fin design

Unger, S.; Beyer, M.; Pietruske, H.; Szalinski, L.; Hampel, U.

These are the raw data and the processed data of the journal paper " Natural convection heat transfer performance of additively manufactured tube bundle heat exchangers with novel fin desigs".

The raw data contains the measured values on the experimental setup and the processed data contains the data of the data used in the corresponding journal publication.

  • Reseach data in the HZDR data repository RODARE
    Publication date: 2020-05-10
    DOI: 10.14278/rodare.319
    License: CC-BY-4.0

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Permalink: https://www.hzdr.de/publications/Publ-31011
Publ.-Id: 31011


DNA damage in human whole blood caused by radiopharmaceuticals evaluated by the comet assay

Schmeiser, H.; Muehlbauer, K.; Mier, W.; Baranski, A.; Neels, O.; Dimitrakopolou-Strauss, A.; Schmezer, P.; Kratochwil, C.; Bruchertseifer, F.; Morgenstern, A.; Kopka, K.

Radiopharmaceuticals used for diagnosis or therapy induce DNA strand breaks, which may be detectable by single-cell gel electrophoresis (called comet assay). Blood was taken from patients before and at different time points after treatment with radiopharmaceuticals; blood cells were investigated by the comet assay using the percentage of DNA in the tail as the critical parameter. Whereas [225Ac]Ac-prostate-specific membrane antigen (PSMA)-617 alpha therapy showed no difference relative to the blood sample taken before treatment, beta therapy with [177Lu]Lu-PSMA-617 3 h post-injection revealed a small but significant increase in DNA strand breaks. In blood of patients who underwent positron emission tomography (PET) with either [18F]2-fluor-2-deoxy-D-glucose (FDG) or [68Ga]Ga-PSMA-11, an increase of DNA migration determined by the comet assay was not found when analysed at different time points (2–70 min) after intravenous tracer injection. Human whole blood was incubated with the targeted clinically relevant therapeutic radiopharmaceuticals [225Ac]Ac-PSMA-617, [177Lu]Lu-PSMA-617 and [90Y]Y-DOTA(0)-Phe(1)-Tyr(3)-octreotide (DOTA-TOC) at different activity concentrations (kBq/ml) for 5 days and then analysed by the comet assay. DNA damage increased with higher concentrations of all radiolabeled compounds tested. [177Lu]Lu-PSMA-617 caused higher blood cell radiotoxicity than equal activity concentrations of 90Y]Y-DOTATOC. Likewise, whole human blood was exposed to the positron emitters [18F]FDG and [68Ga]Ga-PSMA-11 in vitro for 24 h with activity concentrations ranging between 5 and 40 MBq/ml. The same activity concentration dependent elevated DNA migration was observed for both compounds although decay energies are different. This study demonstrated that the amount of DNA damage detected by the comet assay in whole human blood is similar among different positron emitters and divergent by a factor of 200 between alpha particles and beta radiation.

Permalink: https://www.hzdr.de/publications/Publ-31010
Publ.-Id: 31010


Using simultaneous x-ray diffraction and velocity interferometry to determine material strength in shock-compressed diamond

Macdonald, M. J.; Mcbride, E. E.; Galtier, E.; Gauthier, M.; Granados, E.; Kraus, D.; Krygier, A.; Levitan, A. L.; Mackinnon, A. J.; Nam, I.; Schumaker, W.; Sun, P.; van Driel, T. B.; Vorberger, J.; Zhou, X.; Drake, R. P.; Glenzer, S. H.; Fletcher, L. B.

We determine the strength of laser shock-compressed polycrystalline diamond at stresses above the Hugoniot elastic limit using a novel technique combining x-ray diffraction from the Linac Coherent Light Source with velocity interferometry. X-ray diffraction is used to measure lattice strains and velocity interferometry is used to infer shock and particle velocities. These measurements, combined with density-dependent elastic constants calculated using density functional theory, enable determination of material strength above the Hugoniot elastic limit. Our results indicate that diamond retains approximately 20 GPa of strength at longitudinal stresses of 150–300 GPa under shock compression.

Keywords: diffraction; diamond; strength; high pressure; shock; Hugoniot

Permalink: https://www.hzdr.de/publications/Publ-31009
Publ.-Id: 31009


Gallium-68 Complex of a Macrobicyclic Cage Amine Chelator Tethered to Two Integrin-Targeting Peptides for Diagnostic Tumor Imaging

Ma, M.; Neels, O.; Denoyer, D.; Roselt, P.; Karas, J.; Scanlon, D.; White, J.; Hicks, R.; Donnelly, P.

Tumor-targeting peptides radiolabeled with positron-emitting 68Ga are promising candidates as new noninvasive diagnostic agents for positron emission tomography (PET). The targeting peptides are tethered to a chelator that forms a stable coordination complex with Ga3+ that is inert to dissociation of Ga3+in vivo. Metal complexes of macrobicyclic hexaamine “sarcophagine” (sar = 3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane) ligands exhibit remarkable stability as a result of the encapsulating nature of the cage amine ligand. A Ga3+ sarcophagine complex, [Ga-(1-NH3-8-NH2-sar)]4+, has been characterized using X-ray crystallography, demonstrating that Ga3+ is coordinated to six nitrogen atoms in a distorted octahedral complex. A bifunctional derivative of (NH2)2sar, possessing two aliphatic linkers with carboxylic acid functional groups has been attached to two cyclic-RGD peptides that target the αvβ3 integrin receptor that is overexpressed in some types of tumor tissue. This dimeric species can be radiolabeled with 68Ga3+ in >98% radiochemical yield and 68Ga3+ does not dissociate from the ligand in the presence of transferrin, an endogenous protein with high affinity for Ga3+. Biodistribution and micro-PET imaging studies in tumor-bearing mice indicate that the tracer accumulates specifically in tumors with high integrin expression. The high tumor uptake is coupled with low nonspecific uptake and clearance predominantly through the kidneys resulting in high-quality PET images in animal models.

Permalink: https://www.hzdr.de/publications/Publ-31006
Publ.-Id: 31006


Initiierung klinischer Multicenter-Studien mit lokaler Radiotracer-Herstellung

Zippel, C.; Neels, O.; Hennrich, U.; Giesel, F.; Kopka, K.

Ziel des Aufsatzes ist es, wesentliche gesetzliche und regulatorische Aspekte zu beleuchten, die bei multizentrischen klinischen Prüfungen mit kurzlebigen PSMA-PET-Radiopharmaka im Hinblick auf die Etablierung einer dezentralen Herstellung des klinischen Prüfpräparats zu beachten sind. Solche prospektiven Studien spielen in der nuklearmedizinischen Forschung und Entwicklung eine zunehmend wichtige Rolle. Um PSMA-PET-Tracer mit kurzer Halbwertzeit für die Prostatakrebsdiagnostik weiter im behördlichen Zulassungsverfahren und schließlich im Gesundheitssystem etablieren zu können, schließen sich nuklearmedizinische Zentren zunehmend standortübergreifend zusammen, um in angemessener Zeit hierfür die notwendige Anzahl von Studienpatienten zu erreichen. Im Folgenden gehen wir auf das regulatorische Umfeld zur Herstellung von PSMA-PET-Radiopharmaka als klinisches Prüfpräparat (engl. Investigational Medicinal Product, IMP) ein, und führen am Beispiel der frühen multizentrischen klinischen Prüfung der Phasen-I und -II „[68Ga]Ga-PSMA-11 in high-risk Prostate Cancer“ wesentliche Aspekte an, die bei der Initiierung einer prospektiven Studie mit dezentraler PSMA-Tracer-Herstellung aus radiopharmazeutisch-organisatorischer Sicht zu berücksichtigen und im Vorfeld abzustimmen sind.

Keywords: Radiopharmaka-Herstellung; gute Herstellungspraxis; PSMA-Tracer; multizentrische Studie; prospektive klinische Prüfung; Qualitätsmanagement

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  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-31005
Publ.-Id: 31005


Impact of 18F-PSMA-1007 Uptake in Prostate Cancer Using Different Peptide Concentrations: Preclinical PET/CT Study on Mice

Soeda, F.; Watabe, T.; Naka, S.; Liu, Y.; Horitsugi, G.; Neels, O.; Kopka, K.; Tatsumi, M.; Shimosegawa, E.; Giesel, F.; Hatazawa, J.

PET radioligands with low molar activity (MA) may underestimate the quantity of the target of interest because of competitive binding of the target with unlabeled ligand. The aim of this study was to evaluate the change in the whole-body distribution of 18F-PSMA-1007 targeting prostate-specific membrane antigen (PSMA) when solutions with different peptide concentrations are used. Methods: Mouse xenograft models of LNCaP (PSMA-positive prostate cancer) (n = 18) were prepared and divided into 3 groups according to the peptide concentration injected: a high-MA group (1,013 ± 146 GBq/μmol; n = 6), a medium-MA group (100.7 ± 23.1 GBq/μmol; n 5 6), and a low-MA group (10.80 ± 2.84 GBq/μmol; n = 6). Static PET scans were performed 1 h after injection (scan duration, 10 min). SUVmean in tumor and normal organs was compared by the multiple-comparison test. Immunohistochemical staining and Western blot analysis were performed to confirm expression of PSMA in tumor, salivary gland, and kidney. Results: The low-MA group (SUVmean, 1.12 ± 0.30) showed significantly lower uptake of 18F-PSMA-1007 in tumor than did the high-MA group (1.97 ± 0.77) and the medium-MA group (1.81 ± 0.57). On the other hand, in salivary gland, both the low-MA group (SUVmean, 0.24 ± 0.04) and the medium-MA group (0.57 ± 0.08) showed significantly lower uptake than the high MA group (1.27 ± 0.28). The tumor-to-salivary gland SUVmean ratio was 1.73 ± 0.55 in the high-MA group, 3.16 ± 0.86 in the medium-MA group, and 4.78 ± 1.29 in the low-MA group. The immunohistochemical staining and Western blot analysis revealed significant overexpression of PSMA in tumor and low expression in salivary gland and kidney. Conclusion: A decrease in the MA level of the injected 18F-PSMA-1007 solution resulted in decreased uptake in tumor and, to a greater degree, in normal salivary gland. Thus, there is a possibility of minimizing the adverse effects in salivary gland by setting an appropriate MA level in PSMA targeting therapy.

Keywords: 18F-PSMA-1007; peptide concentration; molar activity; prostate cancer; salivary gland

  • Open Access Logo Journal of Nuclear Medicine 60(2019), 1594-1599
    DOI: 10.2967/jnumed.118.223479
  • Lecture (Conference)
    Annual Congress of the European Association of Nuclear Medicine, October 13 – 17, 2018, Düsseldorf, Germany, 13.-17.10.2018, Düsseldorf, Deutschland
    DOI: 10.1007/s00259-018-4148-3

Permalink: https://www.hzdr.de/publications/Publ-31004
Publ.-Id: 31004


Production of Ga-68 radiotracers under GMP and regulatory aspects - a German perspective

Neels, O.

Radiopharmaceuticals labelled with the positron emitter Gallium-68 have had an enormous impact on the diagnostic imaging of neuroendocrine tumors using somatostatin receptor ligands and in recent years on the diagnosis of prostate cancer using PSMA ligands and subsequently their application for radioendotherapy using Yttrium-90, Lutetium-177 or more recently Actinium-225. The release of the monographs for ‘Gallium-68 chloride solution for radiolabelling’ and ‘Gallium-68 Edotreotide injection’ within the European Pharmacopoeia in 2013 tightened the requirements for specifications of Gallium-68 labelled radiotracers and will be enhanced with the ongoing elaboration of monographs for ‘Gallium-68 DOTA-TATE injection’, ‘Gallium-68 DOTA-NOC injection’ and ‘68Ga-PSMA’. In the same way the work environment of the responsible radiochemists and radiopharmacists in terms of quality control has been improved but also the workload has reached a high level with the increasing number of clinical applications and the limitation of the maximum achievable amount of starting activity from the currently available generators and therefore a limited dose number. The change of conditions for the production and quality control of Gallium-68 labelled radiopharmaceuticals will be reviewed with regards to legislating and practical aspects from ‘on bench’ to ‘full GMP’ preparation linked to the specific requirements for a multi-centre clinical trial using 68Ga-PSMA-11 in high-risk prostate cancer.

  • Open Access Logo Invited lecture (Conferences)
    4th Theranostics World Congress 2016, 07.-09.11.2016, Melbourne, Australia
    DOI: 10.1530/endoabs.47.OC2

Permalink: https://www.hzdr.de/publications/Publ-31003
Publ.-Id: 31003


Thermal kinetics of free volume in porous spin-on dielectrics: exploring the network- and pore-properties

Elsherif, A. G. A.; Koehler, N.; Liedke, M. O.; Butterling, M.; Hirschmann, E.; Ecke, R.; Schulz, S. E.; Wagner, A.

Data to ULK-kinetics by Positron annihilation spectroscopy and Fourier transform infrared spectroscopy

Keywords: PALS, FTIR, ULK, Curing

Related publications

  • Reseach data in the HZDR data repository RODARE
    Publication date: 2020-05-11
    DOI: 10.14278/rodare.321
    License: CC-BY-4.0

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Permalink: https://www.hzdr.de/publications/Publ-31002
Publ.-Id: 31002


Manipulation of [11C]-5-Hydroxytryptophan and 6-[18F]Fluoro-3,4-Dihydroxy-L-Phenylalanine Accumulation in Neuroendocrine Tumor Cells

Neels, O.; Koopmans, K.; Jager, P.; Vercauteren, L.; van Waarde, A.; Doorduin, J.; Timmer-Bosscha, H.; Brouwers, A.; de Vries, E.; Dierckx, R.; Kema, I.; Elsinga, P.

[11C]-5-Hydroxytryptophan ([11C]HTP) and 6-[18F]fluoro-3,4-dihydroxy-L-phenylalanine ([18F]FDOPA) are used to image neuroendocrine tumors with positron emission tomography. The precise mechanism by which these tracers accumulate in tumor cells is unknown. We aimed to study tracer uptake via large amino acid transporters, peripheral decarboxylation (inhibited by carbidopa), and intracellular breakdown by monoamine oxidase (MAO). [11C]HTP and [18F]FDOPA tracer accumulation was assessed in a human neuroendocrine tumor cell line, BON. The carbidopa experiments were done in a tumor-bearing mouse model. Intracellular [11C]HTP accumulation was 2-fold higher than that of [18F]FDOPA. Cellular transport of both tracers was inhibited by amino-2-norbornanecarboxylic acid. The MAO inhibitors clorgyline and pargyline increased tracer accumulation in vitro. Carbidopa did not influence tracer accumulation in vitro but improved tumor imaging in vivo. Despite lower accumulation in vitro, visualization of [18F]FDOPA is superior to [11C]HTP in the neuroendocrine pancreatic tumor xenograft model. This could be a consequence of the serotonin saturation of BON cells in the in vivo model.

Permalink: https://www.hzdr.de/publications/Publ-31001
Publ.-Id: 31001


Staging of carcinoid tumours with 18F-DOPA PET: a prospective, diagnostic accuracy study

Koopmans, K.; de Vries, E.; Kema, I.; Elsinga, P.; Neels, O.; Sluiter, W.; van der Horst-Schrivers, A.; Jager, P.

To assess individual treatment options for patients with carcinoid tumours, accurate knowledge of tumour localisation is essential. We aimed to test the diagnostic sensitivity of 6-[fluoride-18]fluoro-levodopa (18F-DOPA PET), compared with conventional imaging methods, in patients with carcinoid tumours. In a prospective, single-centre, diagnostic accuracy study, 18F-DOPA PET with carbidopa pretreatment was compared with somatostatin-receptor scintigraphy (SRS), CT, and combined SRS and CT in 53 patients with a metastatic carcinoid tumour. The performance of all imaging methods was analysed for individual patients, for eight body regions, and for the detection of individual lesions. PET and CT images were fused to improve localisation. To produce a composite reference standard, we used cytological and histological findings; all imaging tests, including secondary assessments for newly found lesions; follow-up; and biochemical data. Sensitivities were calculated and compared. In patient-based analysis, we recorded sensitivities of 100% (95% CI 93-100) for 18F-DOPA-PET, 92% (82-98) for SRS, 87% (75-95) for CT, and 96% (87-100) for combined SRS and CT (p=0.45 for 18F-DOPA PET vs combined SRS and CT). However, 18F-DOPA PET detected more lesions, more positive regions, and more lesions per region than combined SRS and CT. In region-based analysis, sensitivity of 18F-DOPA PET was 95% (90-98) versus 66% (57-74) for SRS, 57% (48-66) for CT, and 79% (70-86) for combined SRS and CT (p=0.0001, PET vs combined SRS and CT). In individual-lesion analysis, corresponding sensitivities were 96% (95-98), 46% (43-50), 54% (51-58), and 65% (62-69; p<0.0001 for PET vs combined SRS and CT). If the improved tumour localisation seen with 18F-DOPA-PET compared with conventional imaging is confirmed in future studies, this imaging method could replace use of SRS, help improve prediction of prognosis, and be used to assess patients' response to treatment for carcinoid tumours.

Permalink: https://www.hzdr.de/publications/Publ-31000
Publ.-Id: 31000


Improved Staging of Patients With Carcinoid and Islet Cell Tumors With 18F-Dihydroxy-Phenyl-Alanine and 11C-5-Hydroxy-Tryptophan Positron Emission Tomography

Koopmans, K.; Neels, O.; Kema, I.; Elsinga, P.; Sluiter, W.; Vanghillewe, K.; Brouwers, A.; Jager, P.; de Vries, E.

Purpose
To evaluate and compare diagnostic sensitivity of positron emission tomography (PET) scanning in carcinoid and islet cell tumor patients with a serotonin and a catecholamine precursor as tracers.
Patients and Methods
Carcinoid (n = 24) or pancreatic islet cell tumor (n = 23) patients with at least one lesion on
conventional imaging including somatostatin receptor scintigraphy (SRS) and computed tomography (CT) scan underwent 11C-5-hydroxytryptophan (11C-5-HTP) PET and 6-[F-18]fluoro-L-dihydroxyphenylalanin (18F-DOPA) PET. PET findings were compared with a composite reference standard derived from all available imaging along with clinical and cytologic/histologic information.
Results
In carcinoid tumor patients, per-patient analysis showed sensitivities for 11C-5-HTP PET, 18F-DOPA PET, SRS, and CT of 100%, 96%, 86%, 96%, respectively, and in islet cell tumors of 100%, 89%, 78%, 87%, respectively. In carcinoid patients, per-lesion analysis revealed sensitivities for 11C-5-HTP PET, 11C-5-HTP PET/CT, 18F-DOPA PET, 18F-DOPA PET/CT, SRS, SRS/CT, and CT alone of, respectively, 78%, 89%, 87%, 98%, 49%, 73%, and 63% and in islet cell tumors of 67%, 96%, 41%, 80%, 46%, 77%, and 68%, respectively. In all carcinoid patients 18F-DOPA PET and 11C-5-HTP PET detected more lesions than SRS (P < .001). 11C-5-HTP PET was superior to 18F-DOPA PET in islet cell tumors (P < .0001). In all cases, CT improved the sensitivity of the nuclear scans.
Conclusion
18F-DOPA PET/CT is the optimal imaging modality for staging in carcinoid patients and 11C-5-HTP PET/CT in islet cell tumor patients.

Permalink: https://www.hzdr.de/publications/Publ-30999
Publ.-Id: 30999


Molecular imaging in neuroendocrine tumors: Molecular uptake mechanisms and clinical results

Koopmans, K.; Neels, O.; Kema, I.; Elsinga, P.; Links, T.; de Vries, E.; Jager, P.

Neuroendocrine tumors can originate almost everywhere in the body and consist of a great variety of subtypes. This paper focuses on molecular imaging methods using nuclear medicine techniques in neuroendocrine tumors, coupling molecular uptake mechanisms ofradiotracers with clinical results. A non-systematic review is presented on receptor based and metabolic imaging methods. Receptor-based imaging covers the molecular backgrounds of somatostatin, vaso-intestinal peptide (VIP), bombesin and cholecystokinin (CCK) receptors and their link with nuclear imaging. Imaging methods based on specific metabolic properties include meta-iodo-benzylguanide (MIBG) and dimercapto-sulphuric acid (DMSA-V) scintigraphy as well as more modern positron emission tomography (PET)-based methods using radio-labeled analogues of amino acids, glucose, dihydroxyphenylalanine (DOPA), dopamine and tryptophan. Diagnostic sensitivities are presented for each imaging method and for each neuroendocrine tumor subtype. Finally, a Forest plot analysis of diagnostic performance is presented for each tumor type in order to provide a comprehensive overview for clinical use.

Keywords: Neuroendocrine tumors; Review; Diagnostic imaging; Radiopharmaceuticals/diagnostic use; Positron emission tomography; Gamma camera imaging

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  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-30998
Publ.-Id: 30998


Requirements and complexity: interprofessional cooperation within a prospective multicenter clinical trial using [68Ga]Ga-PSMA-11 - The German Cancer Consortium (DKTK) experience

Neels, O.; Zippel, C.; Biedenstein, S.; Giesel, F.; Kopka, K.

Aim/Introduction:
Prospective clinical trials are initiated within the field of nuclear medicine to translate the most promising radioligands into clinical routine [1]. A close cooperation and communication between experts from different fields is necessary for the efficiency and efficacy of the clinical trial which can then have a positive impact on the timely start of recruitment and subsequent patient inclusions [2].
Materials and Methods:
Given the exemplary phase 1/2 multi-center clinical trial ,,Ga-68-PSMA-11 in high-risk Prostate Cancer“ (NCT03362359) [3], we demonstrate how professions from clinical research, drug manufacturing and administration can be involved in the planning, preparation and realisation of prospective clinical trials in nuclear medicine. Organisational measures are derived to support the interprofessional cooperation within diagnostic prospective multicenter clinical trials.
Results:
Besides nuclear medicine physicians, urologists and pathologists, other professions like technicians and technologists (nuclear medicine, biology, chemistry), study nurses, radiochemists/-pharmacists and nursing staff are involved in the clinical setting. In addition, radiation safety officers, quality manager, clinical monitors, lawyers, data protection officers, project managers and study coordinators are embedded in the setting of in total eleven study sites in Germany, Austria and Switzerland.
Conclusion:
Interprofessional cooperation is of great importance for high-quality work in health care and re-search in general, as well as the accomplishment of prospective clinical trials in nuclear medicine in particular. Readiness to put oneself in the position of other professions, cooperation under no professional constraints, adequate time for mutual exchange, the ability and skills for interprofessional project management and an integral view on the required expertise by strengthening overall communication skills are required in particular on senior management level.
References:
1. Zippel C, Ronski SC, Bohnet-Joschko S, Giesel FL, Kopka K. Current Status of PSMA-Radiotracers for Prostate Cancer: Data Analysis of Prospective Trials Listed on ClinicalTrials.gov. Pharmaceuticals (Basel, Switzerland). 2020;13.doi:10.3390/ph13010012.
2. Reeves S, Pelone F, Harrison R, Goldman J, Zwarenstein M. Interprofessional collaboration to improve professional practice and healthcare outcomes. The Cochrane database of systematic reviews. 2017;6:Cd000072. doi:10.1002/14651858.CD000072.pub3.
3. Neels O, Zippel C, Giesel F, Kopka K. Initiation Of A Prospective Clinical Multicentre Trial With Local Production Of A Short-Lived PSMA-PET-Radiopharmaceutical In The D-A-CH-Region: Chances And Experiences. Annual Congress of the European Association of Nuclear Medicine October 12 - 16, 2019. 2019;46:S732. doi:10.1007/s00259-019-04486-2.

Permalink: https://www.hzdr.de/publications/Publ-30997
Publ.-Id: 30997


The static local field correction of the warm dense electron gas: An ab initio path integral Monte Carlo study and machine learning representation

Dornheim, T.; Vorberger, J.; Groth, S.; Hoffmann, N.; Moldabekov, Z.; Bonitz, M.

The response of the uniform electron gas (UEG) to an external perturbation is of paramount importance for many applications. Recently, highly accurate results for the static density response function and the corresponding local field correction have been provided both for warm dense matter [J. Chem. Phys. 151, 194 104 (2019)] and strongly coupled electron liquid [Phys. Rev. B 101, 045 129 (2020)] conditions based on exact ab initio path integral Monte Carlo (PIMC) simulations. In the present work, we further complete our current description of the UEG by exploring the high energy density regime, which is relevant for, e.g. astrophysical applications and inertial confinement fusion experiments. To this end, we present extensive new PIMC results for the static density response in the range of 0.05 ≤ r s ≤ 0.5 and 0.85 ≤ θ ≤ 8.
These data are subsequently used to benchmark the accuracy of the widely used random phase approximation and the dielectric theory by Singwi, Tosi, Land, and Sjölander (STLS). Moreover, we compare our results to configuration PIMC data where they are available and find perfect agreement with a relative accuracy of 0.001 − 0.01%. All PIMC data are available online.

Keywords: uniform electron gas; path integral monte carlo; density response

Permalink: https://www.hzdr.de/publications/Publ-30996
Publ.-Id: 30996


Development of an Ionization Chamber for the Measurement of the 16O(n, alpha)13C Cross-Section at the CERN n_TOF Facility.

Urlaß, S.; Junghans, A.; Mingrone, F.; Hartmann, A.; Sobiella, M.; Stach, D.; Tassan-Got, L.; Weinberger, D.

The 16O(n, alpha)13 C reaction, as the inverse reaction of the astrophysically important 13C(alpha, n)16O reaction, is proposed to be measured at the neutron time-of-flight (nTOF) facility of CERN. To this purpose, a Double Frisch Grid Ionization Chamber (DFGIC) containing the oxygen atoms as a component in the counting gas has been developed and a prototype was constructed at Helmholtz-Zentrum Dresden-Rossendorf(HZDR), in Germany. The first in-beam tests of the detector have been performed in November 2017 in the first (EAR1) and in April 2018 in the second (EAR2) experimental areas of the nTOF facility.

Keywords: NIC2018; oxygen; n_alpha; 16O; O-16

  • Contribution to proceedings
    15th International Symposium on Nuclei in the Cosmos, 24.-29.06.2018, Assergi, Italien
    Proceedings of the 15th International Symposium on Nuclei in the Cosmos: Springer Proceedings in Physics, 978-3-030-13875-2, 457-460
    DOI: 10.1007/978-3-030-13876-9_89

Permalink: https://www.hzdr.de/publications/Publ-30995
Publ.-Id: 30995


Evaluation of response by FDG-PET/CT and diffusion weighted MRI after radiochemotherapy of pancreatic cancer – a non-randomized, monocentric phase II clinical trial – PaCa-DD-041 (Eudra-CT 2009-011968-11)

Zimmermann, C.; Distler, M.; Jentsch, C.; Blum, S.; Folprecht, G.; Zöphel, K.; Polster, H.; Troost, E. G. C.; Abolmaali, N.; Weitz, J.; Baumann, M.; Saeger, H.; Grützmann, R.

Background
Pancreatic cancer is a devastating disease with a five-year survival rate of 20-25%. As approximately only 20% of the patients diagnosed with pancreatic cancer are initially staged as resectable, it is necessary to evaluate new therapeutic approaches. Hence neoadjuvant (radio)chemotherapy is a promising therapeutic option, especially in patients with a borderline resectable tumor. The aim of this non-randomized, monocentric, prospective, phase II clinical study was to assess the prognostic value of functional imaging techniques, i.e., [18F]2-fluoro-2-deoxy-D-glucose positron emission tomography / computed tomography (FDG-PET/CT) and diffusion weighted magnetic resonance imaging (DW-MRI), prior to and during neoadjuvant radiochemotherapy.
Methods
Patients with histologically proven resectable, borderline resectable or irresectable non-metastatic pancreatic adenocarcinoma received induction chemotherapy followed by a neoadjuvant radiochemotherapy. Patients underwent FDG-PET/CT and DW-MRI including T1- and T2-weighted sequences prior to and after neoadjuvant chemotherapy as well as following induction radiochemotherapy. The primary endpoint was the evaluation of the response as quantified by the Standardized Uptake Value (SUV) measured with (FDG-PET). Response to treatment was evaluated by FDG-PET and DW-MRI during and after the neoadjuvant course. Morphologic staging was done using contrast-enhanced CT and contrast enhanced MRI to decide inclusion of patients and resectability after neoadjuvant therapy. In those patients undergoing subsequent surgery, imaging findings were correlated with those of the pathologic resection specimen.
Results
A total of 25 patients were enrolled in the study. The response rate measured by FDG-PET was 85% with a statistically significant decrease of the maximal Standardized Uptake Value (SUVmax) during therapy (p <0.001). Using the mean ADC, response was not detectable with DW-MRI. After neoadjuvant treatment 16 patients underwent surgery. In 12 (48%) patients a tumor resection could be performed. The median overall survival of all patients was 25 months (range: 7 – 38 months).
Conclusion
Based on these limited patient numbers, we could show that this trial design is feasible and that the neoadjuvant therapy regime was well tolerated. To evaluate the response to the combined therapy, FDG-PET/CT may be a reliable method. In contrast, the evaluation of the response using mean the mean ADC, DW-MRI did not show conclusive results.

Permalink: https://www.hzdr.de/publications/Publ-30993
Publ.-Id: 30993


PIMC data for the uniform electron gas in the high energy density regime

Dornheim, T.; Groth, S.

PIMC data for the static density response obtained by Dornheim et al. (Plasma Phys. Control. Fusion, https://doi.org/10.1088/1361-6587/ab8bb4). These data can be freely used by other researchers and contain a README file with additional information.

Keywords: Path integral Monte Carlo; uniform electron gas

Related publications

  • Reseach data in the HZDR data repository RODARE
    Publication date: 2020-05-08
    DOI: 10.14278/rodare.317
    License: CC-BY-4.0

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Permalink: https://www.hzdr.de/publications/Publ-30992
Publ.-Id: 30992


Dose dependent cerebellar atrophy in glioma patients after radio(chemo)therapy

Raschke, F.; Seidlitz, A.; Wesemann, T.; Löck, S.; Jentsch, C.; Platzek, I.; Petr, J.; van den Hoff, J.; Kotzerke, J.; Beuthien-Baumann, B.; Baumann, M.; Linn, J.; Krause, M.; Troost, E. G. C.

Background and purpose:
Radiotherapy is a standard treatment option for high-grade gliomas. Cognitive impairment is a side effect associated with radiotherapy particularly in long-term survivors. Recent findings suggest involvement of the cerebellum in cognitive function. The goal of this study was therefore to investigate dose dependent cerebellar atrophy using prospective, longitudinal MR data from adult glioma patients who received radiotherapy.
Materials and methods:
Cerebellar volumes were measured using T1-weighted MR images from 91 glioma patients before radiotherapy and every three months thereafter. We calculated the average cerebellar volume change per year per Gy, based on the mean cerebellar dose, using linear regression analysis. Subsequently, patient age was investigated as a confounding factor using multiple linear regression analysis. The impact of chemotherapy was assessed separately in a subgroup of patients receiving a cerebellar dose ≤ 1 Gy. Cerebellar mean dose and cerebellar volume changes were compared between patients treated with proton (N = 38) and photon therapy (N = 52).
Results:
Cerebellar volume decreased 2.4 % per 10 Gy per year (p < 0.001). The cerebellar volume loss was progressive over time without signs of recovery within the observational period of two years. Neither patient age (p = 0.27) nor chemotherapy (p = 0.43) had a significant impact on cerebellar atrophy. Compared to patients treated with photons, the cerebellar dose was significantly lower in patients treated with proton therapy (p < 0.001, r = 0.62) which also translated to a significantly lower cerebellar volume reduction per year (p = 0.016, r = 0.25).
Conclusion:
Cerebellar volume decreased significantly and irreversibly after radiotherapy as function of time and dose. Further work is now needed to correlate these results with cognitive function and motor performance.

Keywords: cerebellum; radiotherapy; atrophy; volume; proton therapy

Permalink: https://www.hzdr.de/publications/Publ-30991
Publ.-Id: 30991


Ab initio path integral Monte Carlo simulation of the uniform electron gas in the high energy density regime

Dornheim, T.; Moldabekov, Z.; Vorberger, J.; Groth, S.

The response of the uniform electron gas (UEG) to an external perturbation is of paramount importance for many applications. Recently, highly accurate results for the static density response function and the corresponding local field correction have been provided both for warm dense matter [J. Chem. Phys.151,194104 (2019)] and strongly coupled electron liquid [Phys. Rev. B101, 045129 (2020)] conditions based on exact ab initio path integral Monte Carlo (PIMC) simulations. In the present work, we further complete our current description of the UEG by exploring the high energy density regime, which is relevant for, e.g., astrophysical applications and inertial confinement fusion experiments. To this end, we present extensive new PIMC results for the static density response in the range of 0.05≤rs≤0.5 and 0.85≤θ≤8. These data are subsequently used to benchmark the accuracy of the widely used random phase approximation and the dielectric theory by Singwi, Tosi, Land, and Sjölander (STLS). Moreover, we compare our results to configuration PIMC data where they are available and find perfect agreement with a relative accuracy of 0.001−0.01%. All PIMC data are available online.

Keywords: Uniform Electron Gas; Path Integral Monte Carlo; Density Response

Related publications

Permalink: https://www.hzdr.de/publications/Publ-30990
Publ.-Id: 30990


Setup commissioning for an improved measurement of the D(p,gamma)3He cross section at Big Bang Nucleosynthesis energies

Mossa, V.; Stöckel, K.; Cavanna, F.; Ferraro, F.; Aliotta, M.; Barile, F.; Bemmerer, D.; Best, A.; Boeltzig, A.; Broggini, C.; Bruno, C. G.; Caciolli, A.; Csedreki, L.; Chillery, T.; Ciani, G. F.; Corvisiero, P.; Davinson, T.; Depalo, R.; Di Leva, A.; Elekes, Z.; Fiore, E. M.; Formicola, A.; Fülöp, Z.; Gervino, G.; Guglielmetti, A.; Gustavino, C.; Gyürky, G.; Imbriani, G.; Junker, M.; Kochanek, I.; Lugaro, M.; Marcucci, L. E.; Marigo, P.; Masha, E.; Menegazzo, R.; Pantaleo, F. R.; Paticchio, V.; Perrino, R.; Piatti, D.; Prati, P.; Schiavulli, L.; Straniero, O.; Szücs, T.; Takacs, M. P.; Trezzi, D.; Zavatarelli, S.; Zorzi, G.

Among the reactions involved in the production and destruction of deuterium during Big Bang Nucleosynthesis, the deuterium-burning D(p,γ)3He reaction has the largest uncertainty and limits the pre- cision of theoretical estimates of primordial deuterium abundance. Here we report the results of a careful commissioning of the experimental setup used to measure the cross-section of the D(p,γ)3He reaction at the Laboratory for Underground Nuclear Astrophysics of the Gran Sasso Laboratory (Italy). The commis- sioning was aimed at minimising all sources of systematic uncertainty in the measured cross sections. The overall systematic error achieved (< 3%) will enable improved predictions of BBN deuterium abundance.

Permalink: https://www.hzdr.de/publications/Publ-30987
Publ.-Id: 30987


Development of a reliable remote-controlled synthesis of β-[11C]-5-hydroxy-L-tryptophan on a Zymark robotic system

Neels, O.; Jager, P.; Koopmans, K.; Eriks, E.; de Vries, E.; Kema, I.; Elsinga, P.

Precise staging of neuroendocrine tumors (NET) using positron emission tomography (PET) tracers visualizing their specific metabolic activity is of interest. Besides [18F]FDOPA, staging NET with carbon-11 labeled 5-hydroxytryptophan (5-HTP) is reported in recent literature. We implemented the multi-enzymatic synthesis of enantiomerically pure [11C]-L-5-HTP on a Zymark robotic system to compare both tracers in patient studies. [11C]-5-HTP can be synthesized in up to 24% radiochemical yields (EOB). Average specific activity is 44 000GBq/mmol in ca. 50 min from [11C]methyl iodide in radiochemical purities >99 %. The synthesis of 5-HTP is difficult due to its multi-enzymatic reaction steps but typical yields can be achieved of ca. 400 MBq. [11C]-5-HTP is now reliably used in ongoing studies for staging NET.

Keywords: [11C]-5-HTP; neuroendocrine tumors; robot; carbon-11; enzyme

  • Journal of Labelled Compounds and Radiopharmaceuticals 49(2006)10, 889-895
    DOI: 10.1002/jlcr.1110

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  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-30982
Publ.-Id: 30982


Novel Preclinical and Radiopharmaceutical Aspects of [68Ga]Ga-PSMA-HBED-CC: A New PET Tracer for Imaging of Prostate Cancer

Eder, M.; Neels, O.; Müller, M.; Bauder-Wüst, U.; Remde, Y.; Schäfer, M.; Hennrich, U.; Eisenhut, M.; Afshar-Oromieh, A.; Haberkorn, U.; Kopka, K.

The detection of prostate cancer lesions by PET imaging of the prostate-specific membrane antigen (PSMA) has gained highest clinical impact during the last years. 68Ga-labelled Glu-urea-Lys(Ahx)-HBED-CC ([68Ga]Ga-PSMA-HBED-CC) represents a
successful novel PSMA inhibitor radiotracer which has recently demonstrated its suitability in individual first-in-man studies. The radiometal chelator HBED-CC used in this molecule represents a rather rarely used acyclic complexing agent with chemical characteristics favourably influencing the biological functionality of the PSMA inhibitor. The simple replacement of HBED-CC by the prominent radiometal chelator DOTA was shown to dramatically reduce the in vivo imaging quality of the respective 68Ga-labelled PSMA-targeted tracer proving that HBED-CC contributes intrinsically to the PSMA binding of the Glu-urea-Lys(Ahx) pharmacophore. Owing to the obvious growing clinical impact, this work aims to reflect the properties of HBED-CC as acyclic radiometal chelator and presents novel preclinical data and relevant aspects of the radiopharmaceutical production process of [68Ga]Ga-PSMA-HBED-CC.

Keywords: 68Ga-PET imaging; PSMA; HBED-CC; prostate cancer; radiopharmaceutical production; good manufacturing practice; GMP

Permalink: https://www.hzdr.de/publications/Publ-30981
Publ.-Id: 30981


Radionuclides: medicinal products or rather starting materials?

Neels, O.; Patt, M.; Decristoforo, C.

The EU directive 2001/83 describes the community code for medicinal products for human use including radiopharmaceuticals. In its current definition, also radionuclide precursors, such as fluorine-18, need to hold a marketing authorization before being placed on the market. The potential of novel radiopharmaceuticals for nuclear medicine is, although encouraged by European legislation and its respective guidance documents, therefore hampered by the regulatory framework. An update of EU directive 2001/83 would be beneficial for the development of novel radiopharmaceuticals and a safe advance in nuclear medicine.

Permalink: https://www.hzdr.de/publications/Publ-30980
Publ.-Id: 30980


The Thermocapillary Effect on Gas Bubbles Growing on Electrodes of Different Sizes

Hossain, S. S.; Mutschke, G.; Bashkatov, A.; Eckert, K.

Recently, the strongly inhomogeneous current density occuring near a microelectrode was identified as driving a thermocapillary electrolyte flow near gas bubbles growing during electrolysis [Massing et.al. Electrochim. Acta 297, 929 (2019) ]. The present paper is investigating this effect in more detail under various operating conditions. Furthermore, by simplified modeling, the question is answered of whether this effect is also of importance at large planar electrodes. The direction of the thermocapillary force on the bubble is found to change from retarding to advancing the bubble release when the size of the electrode is increased. Conclusions are drawn on how the thermocapillary effect at planar electrodes depends on the electrode coverage and the bubble departure size, also considering industrially relevant values of the current density.

Keywords: hydrogen evolution; electrolysis; thermocapillarity; Marangoni force; microelectrode; macroelectrode

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  • Secondary publication expected from 07.06.2021

Permalink: https://www.hzdr.de/publications/Publ-30979
Publ.-Id: 30979


Automated [18F]PSMA-1007 production by a single use cassette-type synthesizer for clinical examination

Naka, S.; Watabe, T.; Kurimoto, K.; Uemura, M.; Soeda, F.; Neels, O.; Kopka, K.; Tatsumi, M.; Kato, H.; Nonomura, N.; Shimosegawa, E.; Cardinale, J.; Giesel, F.; Hatazawa, J.

Background: [18F]PSMA-1007, a positron emission tomography (PET) tracer, specifically targets prostate-specific membrane antigen (PSMA), which is highly expressed in prostate cancer. PSMA-PET is effective especially for regional detection of biochemical recurrence, which significantly affects patient management. Herein, we established and optimized a one-step radiolabeling protocol to separate and purify [18F]PSMA-1007 with a CFN-MPS200 synthesizer for clinical application.
Results: A dedicated single use cassette and synthesis program for [18F]PSMA-1007 was generated using a single-step method for direct precursor radiolabeling. In the cassette, three tube types (fluoro-elastomer, PharMed® BPT, silicone) and two different precursor salts (trifluoroacetic acid or acetic acid) were compared for optimization. Furthermore, three-lot tests were performed under optimized conditions for quality confirmation. Activity yields and mean radiochemical purity of [18F]PSMA-1007 were > 5000 MBq and 95%, respectively, at the end of synthesis, and the decay-corrected mean radiochemical yield from all three cassettes was approximately 40% using a trifluoroacetic acid salt precursor. Fluoro-elastomer tubings significantly increased the amount of non-radioactive PSMA-1007 (8.5 ± 3.1 μg/mL) compared to those with other tubings (0.3 μg/mL). This reduced the molar activity of [18F]PSMA-1007 synthesized in the cassette assembled by fluoro-elastomer tubings (46 GBq/μmol) compared to that with PharMed® BPT and silicone tubings (1184 and 1411 GBq/μmol, respectively). Residual tetrabutylammonium, acetonitrile, and dimethyl sulfoxide levels were <  2.6 μg/mL, < 8 ppm, and <  11 ppm, respectively, and ethanol content was 8.0–8.1% in all three cassettes and two different salts. Higher activity yields, radiochemical purities, and decay-corrected radiochemical yields were obtained using an acetic acid salt precursor rather than a trifluoroacetic acid salt precursor (7906 ± 1216 MBq, 97% ± 0%, and 56% ± 4%). In the three-lot tests under conditions optimized with silicone cassettes and acetic acid salt precursor, all quality items passed the specifications required for human use.
Conclusions: We successfully automated the production of [18F]PSMA-1007 for clinical use and optimized synthesis procedures with a CFN-MPS200 synthesizer using a silicone cassette and acetic acid salt precursor. Cassette availability will facilitate a wide spread use of [18F]PSMA-1007-PET, leading to an effective prostate cancer management.

Keywords: PET; PSMA; [18F]PSMA-1007; Cassette-type radiosynthesizer; SPE

Permalink: https://www.hzdr.de/publications/Publ-30978
Publ.-Id: 30978


Magnetic and magnetocaloric properties of Ni47Mn40Sn13−xZnx alloys: Direct measurements and first-principles calculations

Ghotbi Varzaneh, A.; Kameli, P.; Abdolhosseini Sarsani, I.; Ghorbani Zavareh, M.; Salazar Mejia, C.; Amiri, T.; Scurschii, I.; Luo, J. L.; Etsell, T. H.; Chernenko, V. A.

In the present study, the martensitic transformation (MT) and magnetic properties exhibited by the Ni-Mn-Sn Heusle-type magnetic shape memory alloys (MSMAs) doped with Zn have been investigated experimentally and theoretically. The inverse magnetocaloric effect (MCE) in Ni47Mn40Sn13−xZnx (x = 0, 1) was studied by direct measurements of the adiabatic temperature change, ΔTad, in pulsed magnetic fields of 5, 10, and 20 T. The Zn doping of the Ni-Mn-Sn alloy led to a striking enhancement of the value of ΔTad, e.g., from –2.5 for undoped to –11 K for Zn-doped alloys under a magnetic field amplitude of 20 T. The first-principles calculations were used to understand the origin of Zn-doping influence on MT, magnetic, and magnetocaloric properties. Particularly, the crystal structure and magnetic ordering influenced by the site occupancy in the undoped and Zn-doped alloys were analyzed. The results show that, whereas the usual transition metal elements with more valence electrons tend to enter the Ni sites, Zn atom prefers to occupy the Sn sublattice. The underlying physics of the drastic enhancement of MCE by Zn doping is discussed in terms of a partial disorder in the occupation sites of Zn atoms.

Permalink: https://www.hzdr.de/publications/Publ-30977
Publ.-Id: 30977


Direct imaging of the ac component of the pumped spin polarization with element specificity

Pile, S.; Buchner, M.; Ney, V.; Schaffers, T.; Lenz, K.; Narkovic, R.; Lindner, J.; Ohldag, H.; Ney, A.

Spin-pumping in a ferromagnet/non-ferromagnet heterostructure is directly imaged with spatial resolution as well as element selectivity. The time-resolved detection in scanning transmission x-ray microscopy allows to directly probe the spatial extent of the ac spin polarization in Co-doped ZnO which is generated by spin-pumping from an adjacent permalloy microstrip. Comparing the relative phases of the dynamic magnetization component of the two constituents is possible and found to be out of phase. The correlation between the distribution of the magnetic excitation in the permalloy and the Co-doped ZnO reveals that literally there is no one-to-one correlation. The observed distribution is rather complex, but integrating over larger areas clearly demonstrates that the spin polarization in the non-ferromagnet extends laterally beyond the region of the ferromagnetic microstrip. Therefore the observations are better explained by a local spin pumping efficieny and a lateral propagation of the ac spin-polarization in the non-ferromagnet over the range of a few micrometers.

Keywords: spin pumping; XMCD; ferromagnetic resonance; STXM; microstrip; spin waves

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Permalink: https://www.hzdr.de/publications/Publ-30976
Publ.-Id: 30976


Alkali metals inside bi-layer graphene and MoS2: insights from first-principles calculations

Chepkasov, I.; Ghorbani Asl, M.; Zakhar, I. P.; Jurgen, H. S.; Krasheninnikov, A.

Contrary to a wide-spread belief that alkali metal (AM) atoms intercalated into layered materials form single-layer structures only, recent experiments [Nature 564 (2018) 234] showed that multi-layer configurations of lithium are possible in bi-layer graphene. Using state-of-the-art first-principles calculations, we systematically study the intercalation energetics for various AMs (Li, Na, K, Rb, Cs) in bi-layer graphene and MoS2. We demonstrate that for bilayer graphene as host the formation energy of multilayer structures is negative for K, Rb and Cs and only slightly positive for both Li and Na. In view of the previous experimental data on lithium, a multilayer of Na might, therefore, form, while it is well-known that single-layers of Na in graphitic hosts are energetically very unfavorable. In MoS2, multi-layer structures are considerably higher in energy than the single-layer ones, but the formation of the former can still occur, especially for the AMs with the lowest electronegativity. To rationalize the results, we assess the charge transfer from the intercalants to the host material and analyze the interplay between the ionic and covalent bonding of AM and host atoms. While our theoretical effort primarily focuses on the fundamental aspects of AM intercalation, our findings may stimulate experimental work addressing multilayer intercalation to maximize the capacity of anode materials in AM ion batteries.

Keywords: Alkali metal-ion batteries; nanostructured materials; intercalation; first-principles simulations

Permalink: https://www.hzdr.de/publications/Publ-30971
Publ.-Id: 30971


Enantiomerically pure Tetravalent Neptunium Amidinates: Synthesis and Characterization

Fichter, S.; Kaufmann, S.; Kaden, P.; Brunner, T. S.; Stumpf, T.; Roesky, P. W.; März, J.

The synthesis of a tetravalent neptunium amidinate [NpCl((S)-PEBA)₃] (1) ((S)-PEBA = (S,S)-N,N’-bis-(1-phenylethyl)-benzamidinate) is reported. This complex represents the first structurally characterized enantiopure transuranic compound. Reactivity studies with halide/pseudohalides yielding [NpX((S)-PEBA)₃] (X = F (2), Br (3), N3 (4)) have shown that the chirality-atmetal is preserved for all compounds in the solid state. Furthermore, they represent an unprecedented example of a structurally characterized metal-organic Np complex featuring a Np–Br (3) bond. In addition, 4 is the only reported tetravalent transuranic azide. All compounds were additionally characterized in solution using paramagnetic NMR spectroscopy showing an expected C₃ symmetry at low temperatures.

Keywords: transuranium chemistry; actinides; neptunium; coordination chemistry; amidinates

Related publications

Permalink: https://www.hzdr.de/publications/Publ-30964
Publ.-Id: 30964


Silicon nanowire sensorS for immunological treatment

Nguyen Le, T. A.; Sandoval Bojorquez, D. I.; Pérez Roig, A.; Bergoi, I.; Kihyun, K.; Gianaurelio, C.; Bachmann, M.; Baraban, L.

As of April 28, 2020, a pandemic called coronavirus disease 2019 (COVID-19) has spread to every continent of the world, infecting around three million people, and taken nearly 200,000 lives [1]. Although such deadly events are not new throughout human history, they often cause fear and uncertainty, mostly because of lacking information about the new strain of the virus. Insight about the virus and its working mechanism is perhaps important yet understanding the human immune response is the key to reducing mortality. Our immune system reacts differently depends on ages, genders, races, and health background. That explains dissimilar disease progression in patients where some develop critical conditions while others only have mild symptoms [2]. Accumulating evidences suggest patient with severe COVID-19 symptoms is due to cytokine - a common name for a broad spectrum of small proteins important in cell signalling, especially in the immune system - dysregulation [3-5]. Therefore, many studies have suggested a screening of cytokine profiles together with other immune cells responses for the determination of correct treatment [3,5]. Meanwhile, nanosensors such as silicon nanowire (SiNW) own advantages of being sensitive to small molecules, rapid and label-free [6]. In this poster, we demonstrate the use of a SiNW sensor in immunotherapy research, more specifically, in a system of switchable T-cell expressing chimeric antigen receptors (CARs). The sensor showed better sensitivity and a lower limit of detection compare to standard ELISA test. Moreover, thanks to its compatibility with CMOS technology which enables mass production, reproducibility is ensured [7]. Since the cytokine release syndrome (CRS) found in COVID-19 patients is also observed in patients receiving CAR-T therapy [4], the knowledge and tools generated by the SiNW sensor developed in this field of study may benefit the community. In the end, a full understanding and control of our immune system might be the key to fight any other pandemic in the future.

  • Open Access Logo Contribution to proceedings
    Biosensors for Pandemics: Reliable and efficient nanotech-based diagnostics in emergency situations 2020, 06.05.2020, Online, Online

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Permalink: https://www.hzdr.de/publications/Publ-30963
Publ.-Id: 30963


Light-Activated Carbon Monoxide Prodrugs Based on Bipyridyl Dicarbonyl Ruthenium(II) Complexes

Geri, S.; Krunclova, T.; Janouskova, O.; Panek, J.; Hruby, M.; Hernandez-Valdes, D.; Probst, B.; Alberto, R.; Mamat, C.; Kubeil, M.; Stephan, H.

Two photoactivatable dicarbonyl ruthenium(II) complexes based on an amide-functionalised bipyridine scaffold (4-position) equipped with an alkyne functionality or a green-fluorescent BODIPY (boron-dipyrromethene) dye have been prepared and used to investigate their light-induced decarbonylation. UV/Vis, FT-IR and 13C NMR spectroscopies as well as gas chromatography and multivariate curve resolution alternating least-squares analysis (MCR-ALS) were used to elucidate the mechanism of the decarbonylation process. Release of the first CO molecule occurs very quickly, while release of the second CO molecule proceeds more slowly. In vitro studies using two cell lines A431 (human squamous carcinoma) and HEK293 (human embryonic kidney cells) have been carried out in order characterise the anti-proliferative and anti-apoptotic activities. The BODIPY-labelled compound allows for monitoring the cellular uptake, showing fast internalisation kinetics and accumulation at the endoplasmic reticulum and mitochondria.

Keywords: ruthenium; photoCORMs; anti-proliferative; anti-apoptotic; fluorescent probes

Permalink: https://www.hzdr.de/publications/Publ-30962
Publ.-Id: 30962


A simulation-based exergetic analysis of NdFeB permanent magnet production to understand large systems

Belo Fernandes, I.; Abadias Llamas, A.; Reuter, M.

Metallurgical simulation and evaluation of the resource efficiency of whole production processes are of key importance for a sound environmental impact assessment. An exergy dissipation analysis is suitable for quantifying the theoretical limits for a process and pinpoint hotspots for improvement along the value chain. The production of NdFeB permanent magnets is evaluated through a simulation-based life cycle assessment and exergetic analysis, comprising 107 unit operations, 361 flows and 209 compounds. This methodology highlights areas with the greatest potential for improvements in terms of technology and environmental impact, shedding light on the true resource efficiency and minimum exergy dissipation for the production of permanent magnets, present in several low-carbon technologies. A maximum exergy efficiency of 60.7% shows that there is a limit for sustainability, which can be improved by technological improvements and recovery of waste streams, showing the inconvenient truth that the resource efficiency will never reach 100%.

Keywords: NdFeB magnet production; resource efficiency; exergetic life cycle assessment; process simulation; geometallurgy; large systems design

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  • Secondary publication expected from 11.05.2021

Permalink: https://www.hzdr.de/publications/Publ-30959
Publ.-Id: 30959


Helium Ion Microscopy for Reduced Spin Orbit Torque Switching Currents

Dunne, P.; Fowley, C.; Hlawacek, G.; Kurian, J.; Atcheson, G.; Colis, S.; Teichert, N.; Kundys, B.; Venkatesan, M.; Lindner, J.; Deac, A. M.; Hermans, T.; Coey, J.; Doudin, B.

Spin orbit torque driven switching is a favourable way to manipulate nanoscale magnetic objects for both memory and wireless communication devices. The critical current required to switch from one stored magnetic state to another depends on the multilayer structure of the device and the intrinsic properties of the materials used, which are difficult to control on a local scale. Here we demonstrate how focused helium ion beam irradiation can be used to modulate the local magnetic anisotropy of a Co thin film at the microscopic scale. In-situ characterisation using the anomalous Hall effect showed up to an order of magnitude reduction of the magnetic anisotropy under irradiation in real-time, and using this, a multi-level storage element is demonstrated. The result is that current-driven spin-switching, with as little as 800 kA cm-2 can be achieved on predetermined areas of the film without the need for physical material patterning.

Keywords: spintronics; spin orbit torque switching; nanomagnetism; ion beam irradiation

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  • Secondary publication expected from 15.09.2021

Permalink: https://www.hzdr.de/publications/Publ-30954
Publ.-Id: 30954


Structure of Reduced Cerium Oxide Ultrathin films on Pt(111): Local Atomic Environment and Long-range Order

Pelli Cresi, J.; Znaiguia, R.; Carlà, F.; Isern, H.; Benedetti, F.; Gasperi, G.; Amidani, L.; Valeri, S.; Boscherini, F.; Luches, P.

In order to optimize the catalytic functionality of cerium oxide it is important to understand the structural modifications associated with reduction of the material and the role of the proximity of metals, which are often coupled with the oxide in the applications. For this purpose, the evolution of the short- and long-range structure of cerium oxide ultrathin epitaxial films and nanostructures supported on Pt(111) is investigated using x-ray absorption spectroscopy at the Ce L3 edge and surface x-ray diffraction, during reduction by thermal treatments in vacuum. In epitaxial nanoislands, the reduction is associated with a contraction of the Ce-O distance and with the appearance of Ce-Pt bonds. The formation of a phase with a (2×2) periodicity after a thermal treatment at 1023 K is ascribed to the formation of a Pt5Ce alloy. Films of 3 nm thickness do not show, on average, significant structural modifications with the same thermal treatment, consistent with the hypothesis that the reduction involves only the topmost surface layers and it does not influence significantly the bulk structure of the material. This study demonstrates a strong interaction between cerium oxide and platinum, which has implications for the reactivity and stability of catalysts based on metals combined with reducible oxides.

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  • Secondary publication expected from 29.07.2021

Permalink: https://www.hzdr.de/publications/Publ-30953
Publ.-Id: 30953


Logarithmic Elastic Response in the Dilute non-Kramers System Y1-xPrxIr2Zn20

Yanagisawa, T.; Hidaka, H.; Amitsuka, H.; Zherlitsyn, S.; Wosnitza, J.; Yamane, Y.; Onimaru, T.

Ultrasonic investigations of the single-site quadrupolar Kondo effect in diluted Pr system Y0.966Pr0.034Ir2Zn20 are reported. The elastic constant (C11C12)/2 is measured down to ~40 mK using ultrasound for the dilute system Y0.966Pr0.034Ir2Zn20 and the pure compound Yir2Zn20. We found that the elastic constant (C11C12)/2 of the Pr-dilute system exhibits a logarithmic temperature dependence below T0 ∼ 0.3 K, where non-Fermi-liquid (NFL) behavior in the specific heat and electrical resistivity is observed. This logarithmic temperature variation manifested in the Γ3-symmetry quadrupolar susceptibility is consistent with the theoretical prediction of the quadrupolar Kondo effect by D. L. Cox [1]. On the other hand, the pure compound Yir2Zn20 without 4f-electron contributions shows nearly no change in its elastic constants evidencing negligible phonon contributions. In addition, clear acoustic de Haas-van Alphen (dHvA) oscillations in the elastic constant were detected for both compounds on applying magnetic field. This is mainly interpreted as contribution from the Fermi surface of Yir2Zn20.

Permalink: https://www.hzdr.de/publications/Publ-30951
Publ.-Id: 30951


Observation of giant spin-split Fermi-arc with maximal Chern number in the chiral topological semimetal PtGa

Yao, M.; Manna, K.; Yang, Q.; Fedorov, A.; Voroshnin, V.; Schwarze, B. V.; Hornung, J.; Chattopadhyay, S.; Sun, Z.; Guin, S. N.; Wosnitza, J.; Borrmann, H.; Shekhar, C.; Kumar, N.; Fink, J.; Sun, Y.; Felser, C.

Non-symmorphic chiral topological crystals host exotic multifold fermions, and their associated Fermi arcs helically wrap around and expand throughout the Brillouin zone between the high-symmetry center and surface-corner momenta. However, Fermi-arc splitting and realization of the theoretically proposed maximal Chern number rely heavily on the spin-orbit coupling (SOC) strength. In the present work, we investigate the topological states of a new chiral crystal, PtGa, which has the strongest SOC among all chiral crystals reported to date. With a comprehensive investigation using high-resolution angle-resolved photoemission spectroscopy, quantum-oscillation measurements, and state-of-the-art ab initio calculations, we report a giant SOC-induced splitting of both Fermi arcs and bulk states. Consequently, this study experimentally confirms the realization of a maximal Chern number equal to ±4 in multifold fermionic systems, thereby providing a platform to observe large-quantized photogalvanic currents in optical experiments.

Permalink: https://www.hzdr.de/publications/Publ-30950
Publ.-Id: 30950


Quadrupolar susceptibility and magnetic phase diagram of PrNi2Cd20 with non-Kramers doublet ground state

Yanagisawa, T.; Hidaka, H.; Amitsuka, H.; Nakamura, S.; Awaji, S.; Green, E. L.; Zherlitsyn, S.; Wosnitza, J.; Yazici, D.; White, B. D.; Maple, M. B.

In this study, ultrasonic measurements were performed on a single crystal of cubic PrNi2Cd20, down to a temperature of 0.02 K, to investigate the crystalline electric field ground state and search for possible phase transitions at low temperatures. The elastic constant (C11−C12)/2, which is related to the Γ3-symmetry quadrupolar response, exhibits the Curie-type softening at temperatures below ∼30 K, which indicates that the present system has a Γ3 non-Kramers doublet ground state. A leveling-off of the elastic response appears below ∼0.1 K toward the lowest temperatures, which implies the presence of level splitting owing to a long-range order in a finite-volume fraction associated with Γ3-symmetry multipoles. A magnetic field–temperature phase diagram of the present compound is constructed up to 28 T for H || [110]. A clear acoustic de Haas–van Alphen signal and a possible magnetic-field-induced phase transition at H ∼26 T are also detected by high-magnetic-field measurements.

Permalink: https://www.hzdr.de/publications/Publ-30949
Publ.-Id: 30949


Sub-lattice of Jahn-Teller centers in hexaferrite crystal

Gudkov, V. V.; Sarychev, M. N.; Zherlitsyn, S.; Zhevstovskikh, I. V.; Averkiev, N. S.; Vinnik, D. A.; Gudkova, S. A.; Niewa, R.; Dressel, M.; Alyabyeva, L. N.; Gorshunov, B. P.; Bersuker, I. B.

A novel type of sub-lattice of the Jahn-Teller (JT) centers was arranged in Ti-doped barium hexaferrite BaFe12O19. In the un-doped crystal all iron ions, sitting in five different crystallographic positions, are Fe3+ in the high-spin configuration (S = 5/2) and have a non-degenerate ground state. We show that the electron-donor Ti substitution converts the ions to Fe2+ predominantly in tetrahedral coordination, resulting in doubly-degenerate states subject to the E ⊗ e problem of the JT effect. The arranged JT complexes, Fe2+O4, their adiabatic potential energy, non-linear and quantum dynamics, have been studied by means of ultrasound and terahertz-infrared spectroscopies. The JT complexes are sensitive to external stress and applied magnetic field. For that reason, the properties of the doped crystal can be controlled by the amount and state of the JT complexes.

Permalink: https://www.hzdr.de/publications/Publ-30948
Publ.-Id: 30948


Synthesis and crystal structures of transition metal(II) fluoridometallate(IV) hydrates of neptunium and plutonium: AIIMIVF₆∙3H₂O (AII = Mn, Zn; MIV = Np, Pu)

Scheibe, B.; März, J.; Schmidt, M.; Stumpf, T.; Kraus, F.

Transition metal(II) fluoridometallates(IV) AIIMIVF6∙3H2O (AII = Mn, Zn; MIV = Np, Pu) were synthesized from NpO2 or PuO2 and the respective transition metal chlorides from hydrofluoric acid under mild conditions. The olive-green (Np) or orange (Pu) compounds were obtained as single-crystals and the respective structures were determined by single-crystal X-ray diffraction. In the isotypic compounds, chains of edgesharing tricapped trigonal prismatic polyhedra, [MIVF8/2(H2O)1/1] ∞1, are present and an overall threedimensional network structure is observed in which the AII and MIV atoms are arranged according to the simple NaCl structure type. Within the respective U-Pu series of the Zn and Mn salts the cell volumes and the MIV−F distances decrease due to the actinoid contraction.

Keywords: actinoid; neptunium; plutonium; fluoride; single-crystal X-ray diffraction

Permalink: https://www.hzdr.de/publications/Publ-30947
Publ.-Id: 30947


Surface Modification of Silicon Nanowire Based Field Effect Transistors with Stimuli Responsive Polymer Brushes for Biosensing Applications

Klinghammer, S.; Rauch, S.; Pregl, S.; Uhlmann, P.; Baraban, L.; Cuniberti, G.

We demonstrate the functionalization of silicon nanowire based field effect transistors (SiNW FETs) FETs with stimuli-responsive polymer brushes of poly(N-isopropylacrylamide) (PNIPAAM) and poly(acrylic acid) (PAA). Surface functionalization was confirmed by atomic force microscopy, contact angle measurements, and verified electrically using a silicon nanowire based field effect transistor sensor device. For thermo-responsive PNIPAAM, the physicochemical properties (i.e., a reversible phase transition, wettability) were induced by crossing the lower critical solution temperature (LCST) of about 32 °C. Taking advantage of this property, osteosarcomic SaoS-2 cells were cultured on PNIPAAM-modified sensors at temperatures above the LCST, and completely detached by simply cooling. Next, the weak polyelectrolyte PAA, that is sensitive towards alteration of pH and ionic strength, was used to cover the silicon nanowire based device. Here, the increase of pH will cause deprotonation of the present carboxylic (COOH) groups along the chains into negatively charged COO− moieties that repel each other and cause swelling of the polymer. Our experimental results suggest that this functionalization enhances the pH sensitivity of the SiNW FETs. Specific receptor (bio-)molecules can be added to the polymer brushes by simple click chemistry so that functionality of the brush layer can be tuned optionally. We demonstrate at the proof-of concept-level that osteosarcomic Saos-2 cells can adhere to PNIPAAM-modified FETs, and cell signals could be recorded electrically. This study presents an applicable route for the modification of highly sensitive, versatile FETs that can be applied for detection of a variety of biological analytes.

Keywords: Si NW sensors; polymer brushes

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Permalink: https://www.hzdr.de/publications/Publ-30945
Publ.-Id: 30945


Two‐Dimensional Boronate Ester Covalent Organic Framework Thin Films with Large Single Crystalline Domains for Neuromorphic Memory Device

Sangwook, P.; Zhongquan, L.; Bergoi, I.; Haoyuan, Q.; Hung-Hsuan, L.; Daniel, B.; Jason, M.; Tao, Z.; Hafeesudeen, S.; Larysa, Baraban; Chang-Ki, B.; Zhikun, Z.; Ehrenfried, Z.; Andreas, F.; Thomas, H.; Ute, K.; Gianaurelio, C.; Renhao, D.; Xinliang, F.

Despite the recent progress in the synthesis of crystalline boronate ester covalent organic frameworks (BECOFs) in powder and thin‐film through solvothermal method and on‐solid‐surface synthesis, respectively, their applications in electronics, remain less explored due to the challenges in thin‐film processability and device integration associated with the control of film thickness, layer orientation, stability and crystallinity. Moreover, although the crystalline domain sizes of the powder samples can reach micrometer scale (up to ≈1.5 μm), the reported thin‐film samples have so far rather small crystalline domains up to 100 nm. Here we demonstrate a general and efficient synthesis of crystalline two‐dimensional (2D) BECOF films composed of porphyrin macrocycles and phenyl or naphthyl linkers (named as 2D BECOF‐PP or 2D BECOF‐PN) by employing a surfactant‐monolayer‐assisted interfacial synthesis (SMAIS) on the water surface. The achieved 2D BECOF‐PP is featured as free‐standing thin film with large single‐crystalline domains up to ≈60 μm2 and tunable thickness from 6 to 16 nm. A hybrid memory device composed of 2D BECOF‐PP film on silicon nanowire‐based field‐effect transistor is demonstrated as a bio‐inspired system to mimic neuronal synapses, displaying a learning–erasing–forgetting memory process.

Keywords: neuromorphic computing; emulation of synaptic plasticity; 2D materials

Permalink: https://www.hzdr.de/publications/Publ-30944
Publ.-Id: 30944


Anisotropic exclusion effect between photocatalytic Ag/AgCl Janus particles and passive beads in a dense colloidal matrix

Huang, T.; Gobeil, S.; Wang, X.; Misko, V.; Nori, F.; de Malsche, W.; Faßbender, J.; Makarov, D.; Cuniberti, G.; Baraban, L.

Synthetic nano- and micromotors interact with each other and their surroundings in a complex manner. Here, we report on the anisotropy of active-passive particle interaction in a soft matter system containing an immobile yet photochemical Ag/AgCl-based Janus particle embedded in a dense matrix of passive beads in pure water. The asymmetry in the chemical gradient around the Janus particle, triggered upon visible light illumination, distorts the isotropy of the surrounding electric potential and results in the repulsion of adjacent passive beads to a certain distance away from the Janus particle. This exclusion effect is found to be anisotropic with larger distances to passive beads in front of the Ag/AgCl cap of the Janus particle. We provide insight into this phenomenon by performing the angular analysis of the radii of exclusion and tracking their time evolution at the level of a single bead. Our study provides a novel fundamental insight into the collective behavior of a complex mixture of active and passive particles and is relevant for various application scenarios, e.g., particle transport at micro- and nanoscale and local chemical sensing.

Keywords: photocatalytic reaction; micro and nanomotors; visible light; active Janus particles; spherical colloidal particles; exclusion phenomena

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  • Secondary publication expected from 03.02.2021

Permalink: https://www.hzdr.de/publications/Publ-30943
Publ.-Id: 30943


High-field quantum disordered state in α−RuCl3: Spin flips, bound states, and multiparticle continuum

Sahasrabudhe, A.; Kaib, D. A. S.; Reschke, S.; German, R.; Koethe, T. C.; Buhot, J.; Kamenskyi, D.; Hickey, C.; Becker, P.; Tsurkan, V.; Loidl, A.; Do, S. H.; Choi, K. Y.; Grüninger, M.; Winter, S. M.; Wang, Z.; Valentí, R.; van Loosdrecht, P. H. M.

Layered α−RuCl3 has been discussed as a proximate Kitaev spin-liquid compound. Raman and terahertz spectroscopy of magnetic excitations confirms that the low-temperature antiferromagnetic ordered phase features a broad Raman continuum, together with two magnonlike excitations at 2.7 and 3.6 meV, respectively. The continuum strength is maximized as long-range order is suppressed by an external magnetic field. The state above the field-induced quantum phase transition around 7.5 T is characterized by a gapped multiparticle continuum out of which a two-particle bound state emerges, together with a well-defined single-particle excitation at lower energy. Exact diagonalization calculations demonstrate that Kitaev and off-diagonal exchange terms in the Fleury-Loudon operator give rise to a pronounced intensity of these features in the Raman spectra. Our Rapid Communication firmly establishes the partially polarized quantum disordered character of the high-field phase.

Permalink: https://www.hzdr.de/publications/Publ-30940
Publ.-Id: 30940


Increased static dielectric constant in ZnMnO and ZnCoO thin films with bound magnetic polarons

Vegesna, S. V.; Bath, V. J.; Bürger, D.; Dellith, J.; Skorupa, I.; Schmidt, O. G.; Schmidt, H.

A novel small signal equivalent circuit model is proposed in the inversion regime of metal/(ZnO, ZnMnO, and ZnCoO) semiconductor/Si3N4 insulator/p-Si semiconductor (MSIS) structures to describe the distinctive nonlinear frequency dependent capacitance (C-F) and conductance (G-F) behaviour in the frequency range from 50 Hz to 1 MHz. We modelled the fully depleted ZnO thin films to extract the static dielectric constant (εr) of ZnO, ZnMnO, and ZnCoO. The extracted enhancement of static dielectric constant in magnetic n-type conducting ZnCoO (εr ≥ 13.0) and ZnMnO (εr ≥ 25.8) in comparison to unmagnetic ZnO (εr = 8.3–9.3) is related to the electrical polarizability of donor-type bound magnetic polarons (BMP) in the several hundred GHz range (120 GHz for CdMnTe). The formation of donor-BMP is enabled in n-type conducting, magnetic ZnO by the s-d exchange interaction between the electron spin of positively charged oxygen vacancies Vo + in the BMP center and the electron spins of substitutional Mn2+ and Co2+ ions in ZnMnO and ZnCoO, respectively. The BMP radius scales with the Bohr radius which is proportional to the static dielectric constant. Here we show how BMP overlap can be realized in magnetic n-ZnO by increasing its static dielectric constant and guide researchers in the field of transparent spintronics towards ferromagnetism in magnetic, n-ZnO.

Permalink: https://www.hzdr.de/publications/Publ-30939
Publ.-Id: 30939


Hybrid graphene-based material promising target in laser matter interaction

Cutroneo, M.; Torrisi, L.; Badziak, J.; Rosinski, M.; Torrisi, A.; Fazio, M.; Sofer, Z. E.; Böttger, R.; Akhmadaliev, S.

Graphene oxide foils implanted with copper ions at low energy and high dose, have been proposed as hybrid graphene-based materials suitable to be laser irradiated in vacuum to produce hot plasmas. The special lattice structure of the graphene oxide foil can improve the propagation of the laser accelerated electrons inside the foil and to enhance the electron density emerging from the rear foil surface. In such conditions the electric field developed in the non-equilibrium plasma increases and consequently in the forward ion acceleration. The foils have been optimized in thickness and they were irradiated with optimized laser parameters in order to produce high energy and quasi-monoenergetic proton beams by the femtosecond laser at the Institute of Plasma Physics and Laser Microfusion in Warsaw, Poland. Gaf chromic film and silicon carbide detectors were used to monitor the plasma properties and to measure the velocity of the emitted protons and carbon ions from plasma.

Keywords: Data analysis; Lasers

Permalink: https://www.hzdr.de/publications/Publ-30937
Publ.-Id: 30937


Radiation damage tolerance of a novel metastable refractory high entropy alloy V2.5Cr1.2WMoCo0.04

Patel, D.; Richardson, M. D.; Jim, B.; Akhmadaliev, Sh.; Goodall, R.; Gandy, A. S.

A novel multicomponent alloy, V2.5Cr1.2WMoCo0.04, produced from elements expected to favour a BCC crystal structure, and to be suitable for high temperature environments, was fabricated by arc melting and found to exhibit a multiphase dendritic microstructure with W-rich dendrites and V-Cr segregated to the inter-dendritic cores. The as-cast alloy displayed an apparent single-phase XRD pattern. Following heat treatment at 1187 °C for 500 h the alloy transformed into three different distinct phases - BCC, orthorhombic, and tetragonal in crystal structure. This attests to the BCC crystal structure observed in the as-cast state being metastable. The radiation damage response was investigated through room temperature 5 MeV Au+ ion irradiation studies. Metastable as-cast V2.5Cr1.2WMoCo0.04 shows good resistance to radiation induced damage up to 40 displacements per atom (dpa). 96 wt% of the as-cast single-phase BCC crystal structure remained intact, as exhibited by grazing incidence X-ray diffraction (GI-XRD) patterns, whilst the remainder of the alloy transformed into an additional BCC crystal structure with a similar lattice parameter. The exceptional phase stability seen here is attributed to a combination of self-healing processes and the BCC structure, rather than a high configurational entropy, as has been suggested for some of these multicomponent "High Entropy Alloy" types. The importance of the stability of metastable high entropy alloy phases for behaviour under irradiation is for the first time highlighted and the findings thus challenge the current understanding of phase stability after irradiation of systems like the HEAs.

Keywords: High entropy alloy (HEA); Structural materials; Ion implantation; Radiation damage; Metastability

Permalink: https://www.hzdr.de/publications/Publ-30936
Publ.-Id: 30936


Diamond-blade diced trapezoidal ridge waveguides in YCOB crystal for second harmonic generation

Chen, C.; Lu, Q.; Akhmadaliev, S.; Zhou, S.

Trapezoidal ridge waveguides have been fabricated in YCOB nonlinear optical crystals by carbon ion irradiation and precise diamond-blade dicing. The diced ridges with smooth side-walls allow for near-infrared (1064 nm) light guiding with propagation losses around 1 dB/cm. Refractive index profile of a waveguide has been reconstructed in a reasonable manner. Green second harmonic light have been generated at room temperature via type I birefringent phase matching. Under the pump of continuous and pulsed lasers, conversion efficiencies for guided-wave frequency doubling can be up to ~1.10% Wsup-1 and ~6.22%, respectively.

Keywords: Trapezoidal ridge waveguides; YCOB crystal; SHG

Permalink: https://www.hzdr.de/publications/Publ-30935
Publ.-Id: 30935


Validation of AIAD sub-models for advanced numerical modelling of horizontal two-phase flows

Höhne, T.; Porombka, P.; Moya Saez, S.

In this work the modelling of horizontal two-phase flows within the two-fluid Euler-Euler approach is investigated. A modified formulation of the morphology detection functions within the Algebraic Interfacial Area Density (AIAD) model is presented in combination with different models for the drag force acting on a sheared gas-liquid interface. In case of free surface flows, those closure laws are often based on experimental correlations whose applicability is limited to certain flow regimes. It is investigated here whether the implementation of the modified blending functions in ANSYS CFX avoids this limitation. The influence of the new functions on the prediction of turbulence parameters in free surface flows is also examined quantitatively for the k-ω and k-ε two-equations turbulence models. Transient simulations of the WENKA counter-current stratified two-phase flow experiment were performed for validation. Predict of the correct flow pattern as observed in the experiment improved dramatically when a turbulence damping term was included in the standard two-equation models. Using the k-ω and a modified k-ε turbulence model with damping terms close to the interface, better agreement with the experimental data was achieved. The morphology detection mechanism of the unified blending functions within the AIAD is seen as an improvement with respect to the detection of sharp interfaces. Satisfactory quantitative agreement is achieved for the modified free surface drag. Furthermore, it is demonstrated that turbulence dampening has to be accounted for both turbulence models to qualitatively reproduce the mean flow and turbulence quantities from the experiment.

Keywords: Two-phase flow; CFD; AIAD; Horizontal flow; Turbulence

Permalink: https://www.hzdr.de/publications/Publ-30932
Publ.-Id: 30932


Detailed Simulation of the Nominal Flow and Temperature Conditions in a Pre-Konvoi PWR Using Coupled CFD and Neutron Kinetics

Höhne, T.; Kliem, S.

Since 2005, events have occurred involving increased operational oxidation of M5 fuel rod claddings at several German pressurized water reactors (PWRs). The conspicuous corrosion was observed mainly in the area between the two uppermost spacer grids (SG), i.e. the 8th and the 9th SG. In this area the transition from the active fuel rod area (filled with fuel) to the fuel rod plenum takes place. In some cases, the increased oxide layer was even found in the region of the fuel rod plenum, where no appreciable power is transferred from the fuel rod to the coolant.

One of the hypotheses assumes that an initial oxide layer first arises more or less over the entire length of the fuel rod. Depending on the height position different thermal conditions may occur in the form of temperature fluctuations. According to this hypothesis, it is assumed that the oxide layer ruptures due to the load from alternating temperatures, creating pathways where oxidizing species reach the metallic cladding rod surface. As a result, the oxide layer loses its protective effect and thicker oxide layers can grow up. From earlier experimental investigations at ROCOM (Rossendorf Coolant Mixing Test Facility) it is known that strong, large-scale vortex structures are present in the upper plenum of the RPV.

The aim of the present study was the detection of possible vortices in the upper part of the core. Therefore, a numerical simulation of the flow conditions in a Pre-Konvoi Pressurized Water Reactor (PWR) was carried out based on a complex 3D CFD model. The geometry of the CFD model includes the entire Reactor Pressure Vessel (RPV) plus all relevant internals. The core is modelled as a porous body, the different pressure losses along and transverse to the main flow direction were considered. The spacer-grid levels were taken into account to the extent that in these areas no cross-flow is possible. The calculation was carried out for nominal operating conditions, i.e. for full load operation. Furthermore, a prototypical End of Cycle (EOC) power distribution was assumed. For this, a power distribution was applied as obtained from a stationary full-core calculation with the 3D neutron kinetics code DYN3D. In order to be able to adequately reproduce flow vortexes, the calculation was performed transiently with suitable Detached Eddy Simulations (DES) turbulence models.

The calculation showed fluctuating transverse flow in the upper part of the core, starting at the 8th spacer grid but also revealed that no large dominant vortices exists in this region. It seems that the core acts as a rectifier attenuating large-scale vortices. The analyses included several spacer grid levels in the core and showed that in some areas of the core cross-section an upward increasingly directed transversal flow to the outlet nozzle occurs. In other areas of the core cross-section, on the other hand, there is nearly any cross-flow. However, the following limitations of the model apply: In the model all fuel elements are treated identical and cross flows due to different axial pressure losses for different FA types cannot be displayed. The complex structure of the FAs (eg. flow vanes in spacer grids) could also influence the formation of large-scale vortices. This effect could only be resolved with a very high number of grid elements (several billions). This is currently not possible from a computational point of view. Also, the possible influence of two-phase flows was not considered.

Keywords: PWR; CFD; Neutron Kinetics; Turbulence

Permalink: https://www.hzdr.de/publications/Publ-30930
Publ.-Id: 30930


Freeze–Thaw-Promoted Fabrication of Clean and Hierarchically Structured Noble-Metal Aerogels for Electrocatalysis and Photoelectrocatalysis

Du, R.; Joswig, J.-O.; Hübner, R.; Zhou, L.; Wei, W.; Hu, Y.; Eychmüller, A.

Noble-metal aerogels (NMAs) have drawn increasing attention because of their self-supported conductive networks, high surface areas, and numerous optically/catalytically active sites, enabling their impressive performance in diverse fields. However, the fabrication methods suffer from tedious procedures, long preparation times, unavoidable impurities, and uncontrolled multiscale structures, discouraging their developments. By utilizing the self-healing properties of noble-metal aggregates, the freezing-promoted salting-out behavior, and the ice-templating effect, a freeze-thaw method is crafted that is capable of preparing various hierarchically structured noble-metal gels within one day without extra additives. In light of their cleanliness, the multi-scale structures, and combined catalytic/optical properties, the electrocatalytic and photoelectrocatalytic performance of NMAs are demonstrated, which surpasses that of commercial noble-metal catalysts.

Keywords: electrochemistry; gels; nanostructures; photocatalysis; sol-gel process

Permalink: https://www.hzdr.de/publications/Publ-30929
Publ.-Id: 30929


Magnetic transition due to the inter-singlet spin-exchange interaction and elastic softening by the interplay of electric quadrupoles in the distorted kagome lattice antiferromagnet Tb3Ru4Al12

Ishii, I.; Mizuno, T.; Kumano, S.; Umeno, T.; Suzuki, D.; Kurata, Y.; Suzuki, T.; Gorbunov, D.; Henriques, M. S.; Andreev, A. V.

The distorted kagome lattice antiferromagnet Tb3Ru4Al12 with a hexagonal structure has the Néel temperature TN = 22 K. To clarify the 4 f -electronic state and an influence of electric quadrupoles in Tb3Ru4Al12, ultrasonic measurements on a single-crystalline sample at zero magnetic field and under fields were carried. A characteristic elastic softening of the transverse modulus C66 originating from a quadrupole interaction was found. The crystal electric field parameters were determined to reproduce C66, magnetic susceptibilities, and magnetization curves. The obtained level scheme is that the ground and first excited states are singlets, despite the existence of both the magnetic transition and the quadrupole interaction, indicating that Tb3Ru4Al12 is a curious compound. The positive sign of the quadrupole-quadrupole coupling constant for C66 indicates a ferroquadrupolar-type interaction of the electric quadrupole Oxy or O2. The anisotropic magnetic field dependencies of TN in the field along [100] and [001] were also clarified.

Permalink: https://www.hzdr.de/publications/Publ-30927
Publ.-Id: 30927


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