Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

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31984 Publications
Frust, T.ORC; Starke, S.
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Publ.-Id: 29475 - Permalink

Test Autoren und Rodare
Rosé, R.; Lehmann, J.; von der Lippe, J.; Neumann, W.; Panther, C.; Reschke, E.ORC; Henrion, K.; Hotzenplotz, R.; Helm, T.; Konrad, U.ORC; Juckeland, G.ORC
alles nur zum Testen
  • Open Access LogoLecture (Conference)
    Testkonferenz, 25.07.2019, Dresden, Deutschland
  • Open Access LogoPoster
    Test Daten und Software 2019, 31.07.2019, Dresden, Deutschland
    Test (RODARE_ID): DOI: 10.14278/rodare.275
    Test (RODARE_CONCEPTRECID): DOI: 10.14278/rodare.274


Publ.-Id: 29474 - Permalink

Multi-fluid models for gas-liquid flows: consolidation of CFD modelling
Lucas, D.;
This lecture presents the status and strategies for the consolidation of CFD-modelling in the multi-fluid framework. This is illustrated by the example of recent research on the further qualification of the baseline model for poly-disperse bubbly flows.
Keywords: CFD, multi-fluid, Euler-Euler, baseline model, bubbly flow
  • Invited lecture (Conferences)
    XIII Workshop & Summer School „Modelling of Multiphase Flows in Thermo-Chemical Systems”, 13.-15.06.2019, Wieżyca, near Gdańsk, Poland

Publ.-Id: 29469 - Permalink

Status and perspectives of CFD modelling of gas-liquid flows in the multi-fluid framework
Lucas, D.;
There is an increasing request to use CFD-methods for simulations on medium and large scale industrial applications, e.g. in chemical engineering, energy techniques and nuclear safety. For most of such applications the Euler-Euler two or multi-fluid approach is the only feasible one. Gas and liquid phases are represented by interpenetrating fields and the information on the interface gets lost during the averaging process which is applied to obtain the balance equations. To close these equations the corresponding local phenomena at the gas-liquid interfaces have to be considered by closure models. As recently discussed by Lucas et al. (2016) there is not yet consensus achieved in the community regarding the most appropriate closures which limits the reliability of CFD-simulations using the Euler-Euler approach. A so-called baseline model concept was proposed in that paper. Since the closure models have to reflect the local phenomena a case by case tuning is not meaningful and instead a fixed set of closure models should be defined for certain flow conditions and applied to different cases without any modification.

Different flow morphologies as bubbly flows, droplet flows and segregated flows with large interfaces have to be distinguished. These different approaches require different closure models. In addition for poly-disperse bubbly flows it may be necessary to divide the gas phase into sub-phases reflecting bubbles of different size respectively. At HZDR a baseline model for poly-disperse bubbly flows basing on the inhomogeneous MUSIG (iMUSIG) approach (Rzehak and Krepper, 2016) and a model for segregated flows basing on the AIAD model (Porombka and Höhne, 2016) have been established. Especially the baseline model for poly-disperse flows with fixed model formulations and model parameters was validated on a large number of experiments (more than 150) for different flow geometries, flow rates and material systems. There is already an acceptable agreement for many cases, but for some also clear deviations occur. It is the scientific challenge to identify the main reasons for these deviations and figure out a better model for the corresponding phenomenon. The baseline model strategy will be illustrated by the recent developments to improve the modelling of bubbly flows and a general strategy how to develop better models will be presented.

In many flow situations interfaces may vary over a large range of scales combining dispersed and segregated morphologies. To handle such flows the innovative GENTOP concept was developed (Hänsch et al., 2012). It combines the iMUSIG and AIAD approaches and allows also simulating transitions between the different morphologies. The well validated baseline models are thus part of GENTOP. Recently the concept was applied for a simulation of a boiling pipe which includes flow pattern transitions (Höhne et al., 2017). The second part of the lecture will report about these developments which aim to extend the range of applicability of CFD simulations.

The above mentioned approaches were first implemented and tested in the commercial CFD-code ANSYS-CFX. Presently a similar framework is established for the OpenSource code OpenFOAM. A GitLab based version control system allows a high level quality assurance and has a high potential for international co-operation. Joint efforts can be done to qualify the code system.
Keywords: CFD, multi-fluid, gas-liquid, bubbly flow, segregated flow
  • Invited lecture (Conferences)
    10 th International Conference on Multiphase Flow, 19.-24.05.2019, Rio de Janeiro, Brazil
  • Contribution to proceedings
    10th International Conference on Multiphase Flow, 19.-24.05.2019, Rio de Janeiro, Brazil

Publ.-Id: 29468 - Permalink

Message from the Guest Editor of the 16th Multiphase Flow Conference Special Issue
Lucas, D.;
Selected contributions of the 16th Multiphase Flow Conference at HZDR were published in a special issue of the Open Access Journal Experimental and Computational Multiphase Flow. In this contribution an overview on the conference and a short introduction to the single papers is given.
Keywords: multiphase flow, conference
  • Open Access LogoAbstract in refereed journal
    Experimental and Computational Multiphase Flow 1(2019), 231-232
    DOI: 10.1007/s42757-019-0037-7

Publ.-Id: 29466 - Permalink

Holistic Data Management as a Key Towards Reproducible Science in a Diverse and Dynamic Ecosystem
Juckeland, G.ORC
Eingeladener Vortrag an der RWTH Aachen
  • Open Access LogoLecture (others)
    IT Seminar der RWTH Aachen, 12.07.2019, Aachen, Deutschland

Publ.-Id: 29459 - Permalink

Electron Transport through single Mn-salen molecule: Theoretical Study
Lokamani, L.; Kilibarda, F.; Sendler, T.; Zahn, P.; Mortensen, M.; Gothelf, K. V.; Erbe, A.; Gemming, S.;
Metal-salen complexes, formed by the coordination of a metal cation and a N,N’-bis(salicylidene)ethylenediamine-based ligand, are promising candidates for molecular electronics, because of possible modulations of transport channels using different metal cations. One such candidate is Mn-salen complex.

Here, we first explore the electronic structure of single molecules using wave function (MS-CASSCF) and density-functional (DFT+U) methods. We then employ the non-equilibrium Green’s function (NEGF) technique to study electron transport through single molecules attached to gold electrodes under finite bias. We explore various docking configurations for the single molecule between the gold electrodes.

A comparison with experimental coupling constants and energy levels, obtained using mechanically controllable break junction (MCBJ) technique is also presented.
Keywords: molecular electronics, NEGF, density-functional theory, Hartree-Fock, ab-initio, complete active space, multiconfigurational approach, transport calculation
  • Lecture (Conference)
    DPG Frühjahrstagung, 31.03.-04.05.2019, Regensburg, Deutschland

Publ.-Id: 29446 - Permalink

Understanding the electron transport through NiSi2-Si interfaces
Fuchs, F.; Gemming, S.; Schuster, J.;
Metal-semiconductor interfaces are of huge importance for applications and can be found in various field-effect transistors. We study the interface between NiSi2 and silicon on the basis of density functional theory and the NEGF formalism. Different crystal orientations and strain states are investigated systematically.

We focus on the tunneling phenomena of carriers through the Schottky contact at the interface, which are crucial for the on-current in transistors. The on-current is found to be strongly dependent on strain and orientation. It will be shown that the height of the Schottky barrier determines the tunneling current. However, not all changes in the current can be traced back to the barrier height. The modification of the electronic structure matter as well, which can be modeled based on the effective mass of the tunneling carriers. We have also extracted work functions of the isolated materials which we relate to the extracted Schottky barrier heights. It will be shown that the Schottky-Mott model fails for this material system. Better approaches will be discussed in our contribution.
Keywords: one-dimensional transport, density-functional theory, electronic structure, reconfigurable electronics, RFET, silicon nanowires, nickel silicides, 1D contacts
  • Invited lecture (Conferences)
    International Workshop "Correlations and Transport in one-dimensional structures", 04.-07.07.2019, Dresden, Deutschland

Publ.-Id: 29443 - Permalink

Modeling the interaction of magnetically capped colloidal particles
Neumann, M.; Gemming, S.; Steinbach, G.; Erbe, A.;
Colloidal self-assembly bears significant potential for the bottom-up fabrication of advanced materials and micromechanical structures. A wide range of particles with different types of anisotropy have been recognized as promising precursors for controlled structure engineering. Here, we concentrate on particles that interact via polar fields, which are intrinsically anisotropic. More specifically, we focus on the assembly of micron-sized silica spheres which are partly covered by a thin ferromagnetic layer with an out-of-plane magnetic anisotropy. To study assemblies of such magnetic particles, we introduce a simple two-parameter model: The extended magnetization distribution is approximated by a current-carrying coil enclosed inside a hard sphere. The far field of that current reproduces the stray field of a point dipole model, the near field reflects an extended magnetization. Such a model employs only two parameters to describe the shape of the magnetization distribution: The radius and the position of the coil inside the sphere. We present stable assemblies as a function of both parameters. In the limit of very small coils the analytical solution for two particles with shifted point dipoles is correctly reproduced. By increasing the radius of the coil, we reproduce experimentally observed particle arrangements not covered by models based on single shifted dipoles.
Keywords: colloid, Janus particle, self-assembly, model potential, soft matter
  • Poster
    Frühjahrstagung der Deutschen Physikalischen Gesellschaft, 31.03.-05.04.2019, Regensburg, Deutschland

Publ.-Id: 29442 - Permalink

Emerging Noble Metal Aerogels: State of the Art and a Look Forward
Du, R.; Fan, X.; Jin, X.; Hübner, R.; Hu, Y.; Eychmüller, A.;
Noble metal aerogels (NMAs), as the most important class of noble metal foams (NMFs), appear as emerging functional porous materials in the field of materials science. Combining the irreplaceable roles of noble metals in certain scenarios, as well as monolithic and porous features of aerogels, NMAs can potentially revolutionize diverse fields, such as catalysis, plasmonics, and biology. Despite profound progress, grand challenges remain in their fabrication process, including the efficient structure control, the comprehensive understanding of the formation mechanisms, and the generality of the fabrication strategies, thus inevitably retarding the material design and optimization. This Perspective focuses on the key progress, especially of the fabrication strategies for NMAs during the last two decades, while other NMFs are also succinctly introduced. Challenges and opportunities are summarized to highlight the unexploited space and future directions in expectation of stimulating the broad interest of interdisciplinary scientists.

Publ.-Id: 29431 - Permalink

Extending temperature sensing range using Eu3+ luminescence upto 865 K in a single crystal of EuPO4
Sharma, S.ORC; Köhler, T.; Beyer, J.; Fuchs, M.; Gloaguen, R.; Heitmann, J.
The temperature evaluation through the measurement of emission intensities (intensity ratio method) require two distinct bands; one of which is used as a reference, and the emission intensity of other is monitored as a function of a change in temperature. Herein, we report the influence of excitation wavelengths, and a coupling scheme between lanthanoid and defect emission from the host lattice, to extend the temperature sensing range by using a single crystal of europium (III) phosphate. The temperature dependence of emission intensity was studied for different excitation wavelengths: 365 (intraconfigurational 4f2 excitation), 338 (defect excitation), and 254 nm (O2- →Eu3+ charge-transfer excitation), in the temperature range, 293--865 K. We determined the Boltzmann equilibrium among different coupling schemes using a linear regression model to infer that for an excitation at 338 nm wavelength, and evaluating the intensity ratio between defect emission and the Eu3+ 5D0,1 → 7FJ transitions, the temperature sensing range can be extended upto at least 865 K, with relative sensitivity in the range, 0.33-1.94%K-1 (at 750 K). The results showed resolution of < 1 K with an excellent reproducibility, suggesting that the thermometers can be used with high reliability.
Keywords: photoluminescence, Eu3+ doping, temperature sensing, relative sensitivity

Publ.-Id: 29430 - Permalink

Achieving optimal laser-proton acceleration through multi-parameter interaction control
Obst-Hübl, L.ORC
Relativistic laser-driven plasmas can be the source of energetic proton beams and have received increasing attention due to their high potential as compact and cost-efficient medical particle accelerators for radiation therapy. As such, exploring viable routes to scale the maximum proton energy to the medically relevant regime remains the subject of ongoing efforts in the Field. This endeavor is inherently linked to the discernment and control of seminal aspects of the acceleration process, ranging on vast temporal and spatial ranges due to highly variable plasma densities and laser intensities within one single interaction. This thesis investigates laser-proton acceleration on various physical scales and the influence of realistic laser pulse parameters, to ultimately find an optimum regime for stable proton beam production with highest particle energies. Experimental studies following this objective were primarily conducted at the high-power titanium:sapphire laser system Draco 150 TW at Helmholtz-Zentrum Dresden-Rossendorf (HZDR). Efficient on-demand control of the temporal laser pulse history was established in the form of a plasma mirror filter combined with on-shot temporal pulse contrast characterization based on an advanced spectral interferometry diagnostic. This allowed for experiments with variable pulse contrast, thus providing additional handles for proton source optimization and additionally, extending the selection of applicable interaction targets to lower thicknesses and densities. Studies with novel target technologies such as ultra-thin liquid crystal films and solid hydrogen jets were performed, each at optimized acceleration conditions, resulting in excellent proton beams with high energies and particle numbers that promise to be highly scalable with increasing laser intensities. Elaborate diagnostic suites in combination with numerical simulations delivered an improved picture of the acceleration process, which generally remains difficult to assess experimentally on the microscopic spatial and ultrafast temporal scale. As an important result, the onset of relativistic target transparency was observed for ultra-thin liquid crystal films, an operation regime that may deliver increased proton energies when optimized. Proton acceleration results from the hydrogen jet agreed well with predictive particle-in-cell simulations, thus establishing a test bed for closely linked experimental and numerical studies into advanced acceleration mechanisms, as are for example associated with target transparency. Furthermore, an unexpected proton beam structuring effect was discovered that can play a significant role in experiments with transparent or very small targets. Formerly unrecognized by the community, this effect leads to the extension of spatial and temporal interaction scales beyond the initial proton acceleration in the laser focus, that need to be considered for appropriate interpretation of proton profile signatures.
  • Doctoral thesis
    TU Dresden, 2019
    Mentor: Dr. Karl Zeil
    150 Seiten
    DOI: 10.5281/zenodo.3252952
  • Lecture (others)
    Verteidigungsvortrag, 18.06.2019, Dresden, Deutschland

Publ.-Id: 29429 - Permalink

Electron transport through NiSi2-Si contacts and their role in reconfigurable field-effect transistors
Fuchs, F.; Gemming, S.; Schuster, J.;
A model is presented which describes reconfigurable field-effect transistors (RFETs) with metal contacts, whose switching is controlled by manipulating the Schottky barriers at the contacts. The proposed modeling approach is able to bridge the gap between quantum effects on the atomic scale and the transistor switching. We apply the model to transistors with a silicon channel and NiSi2 contacts. All relevant crystal orientations are compared, focusing on the differences between electron and hole current, which can be as large as four orders of magnitude. Best symmetry is found for the < 110 > orientation, which makes this orientation most advantageous for RFETs. The observed differences are analyzed in terms of the Schottky barrier height at the interface. Our study indicates that the precise orientation of the interface relative to a given transport direction, perpendicular or tilted, is an important technology parameter, which has been underestimated during the previous development of RFETs. Most of the conclusions regarding the studied metal-semiconductor interface are also valid for other device architectures.
Keywords: density functional, nanowire, nanoelectronics, NanoNet, device modeling, interface, silicide, silicon


Publ.-Id: 29427 - Permalink

Organic Iron Complexes Enhance Iron Transport Capacity along Estuarine Salinity Gradients
Herzog, S. D.; Kvashnina, K.; Persson, P.; Kritzberg, E.;
Rivers discharge a notable amount of Fe (1.5 x 109 mol yr−1) to coastal waters, but are still not considered important sources of bioavailable Fe to open marine waters. The reason is that the vast majority of riverine Fe is considered to be lost to the sediment due to aggregation during estuarine mixing. Recently however, several studies demonstrate relatively high stability of riverine Fe to salinity induced aggregation, and it has been proposed that organically complexed Fe (Fe-OM) can “survive” the salinity gradient, while Fe (oxy)hydroxides are prone to aggregation and selectively removed. In this study, we directly identified, by X-ray absorption spectroscopy, the occurrence of these two Fe phases across eight boreal rivers and confirmed a significant but variable contribution of Fe-OM in relation to Fe (oxy)hydroxides among river mouths. We further found that that Fe-OM was more prevalent at high flow conditions in spring than at low flow conditions during autumn, and that Fe-OM was more dominant in low-order streams in a catchment than at the river mouth. The stability of Fe to increasing salinity correlated well to the relative contribution of Fe-OM, i.e. confirming that organic complexes promote Fe transport capacity. This study suggests that boreal rivers may provide significant amounts of potentially bioavailable Fe to marine waters beyond the estuary, due to organic matter complexes

Publ.-Id: 29426 - Permalink

Dual-time-point 64Cu-PSMA-617-PET/CT in patients suffering from prostate cancer
Hoberück, S.; Wunderlich, G.; Michler, E.; Hölscher, T.; Walther, M.; Seppelt, D.; Platzek, I.; Zöphel, K.; Kotzerke, J.;
Regardless of its high positron energy, 68Ga-labeled PSMA ligands have become standard of care in metabolic prostate cancer imaging. 64Cu, a radionuclide with a much longer half-life (12.7 h), is available for PSMA labeling allowing imaging much later than 68Ga. In this study, the diagnostic performance of 64Cu-labeled PSMA was compared between early and late scans. Sixteen men (median age: 70 y) with prostate cancer in different stages underwent 64Cu-PSMA-617-PET/CT 2 and 22 hours post tracer injection. Pathologic and physiologic uptakes were analyzed for both points of time. Pathologic tracer accumulations occurred in 12 patients. Five patients presented with pathologic uptake in 17 different lymph nodes, two patients showed pathologic bone uptake in nine lesions, and seven patients had pathologic PSMA uptake in eight prostatic lesions. Physiologic uptake of the renal parenchyma, urine bladder, and salivary glands decreased over time, while the physiologic uptake of liver and bowel increased. In the present study, 64Cu-PSMA-617-PET demonstrated to be feasible for imaging prostate cancer for both the primary tumor site and metastases. Later imaging showed no additional, clinically relevant benefit compared with the early scans. At least the investigated time points we chose did not vindicate the additional expenditure.
Keywords: 64Cu, dual time, PET, prostate cancer, PSMA
  • Journal of Labelled Compounds and Radiopharmaceuticals (2019)
    Online First (2019) DOI: 10.1002/jlcr.3745


Publ.-Id: 29425 - Permalink

Spin textures and spin waves as seen by x-ray microscopy
Wintz, S.;
The investigation of spin-wave phenomena, also referred to as magnonics, plays an important role in present condensed matter research. This holds true, in particular, as spin waves are seen as signal carriers for future spintronic information processing devices, with a high potential to outperform present charge-based technologies in terms of energy efficiency and device miniaturization. Yet a successful implementation of magnonic technology will require the usage and control of spin waves with nanoscale wavelengths. Here, I will show that ferromagnetic spin textures in metallic systems can be used as nanoscale spin-wave emitters and wave guides. In particular, topological spin vortex cores prove to act as efficient and tunable generators for sub-100 nm waves, while domain walls can be utilized as quasi one-dimensional channels for spin-wave propagation and routing. The underlying spin dynamic processes were directly imaged by using time-resolved x-ray microscopy.
  • Invited lecture (Conferences)
    Challenges & Opportunities in X-Ray Microscopy, 11.-15.02.2019, Kreuth (Schloss Ringberg), Deutschland

Publ.-Id: 29424 - Permalink

ExploreASL: a collaborative effort to process and explore multi-center ASL data
Mutsaerts, H. J.; Petr, J.; Groot, P.; Ingala, S.; Robertson, A.; Vaclavu, L.; Groote, I.; Kuijf, H.; O'Daly, O.; Zelaya, F.; Vandemaele, P.; Wink, A. M.; Kant, I.; Caan, M.; Morgan, C.; de Bresser, J.; Lysvik, E.; Schrantee, A.; Shirzadi, Z.; Kuijer, J. P. A.; Anazodo, U.; Richard, E.; Bokkers, R.; Reneman, L.; Masellis, M.; Achten, E.; Günther, M.; Macintosh, B.; Golay, X.; Hendrikse, J.; Chapell, M.; van Osch, M.; Thomas, D.; de Vita, E.; Bjornerud, A.; Nederveen, A.; Asllani, I.; Barkhof, F.;
Arterial spin labeling (ASL) has undergone significant development since its inception; yet, standardized images processing procedures remain elusive. We present ExploreASL, a robust open source ASL image processing pipeline for clinical studies. Initiated through the European COST action ASL network, this joint effort provides integration and analysis of both single- and multi-center datasets across different operating systems. ExploreASL is optimized for both native- and standard-space analyses, and provides visual and automatic quality control on all intermediate and final images, allowing exploration of ASL datasets from multiple perspectives.
  • Contribution to proceedings
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada
    Proceedings of the ISMRM 27th Annual Meeting & Exhibition, 2705
  • Poster
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada

Publ.-Id: 29422 - Permalink

Hemodynamic impairments in asymptomatic unilateral carotid artery stenosis are increased within individual watershed areas
Kaczmarz, S.; Goettler, J.; Petr, J.; Hansen, M. B.; Kufer, J.; Hock, A.; Sorg, C.; Zimmer, C.; Mouridsen, K.; Hyder, F.; Preibisch, C.;
Internal carotid-artery stenosis (ICAS) causes complex and not yet well understood physiological impairments, which currently limits treatment decisions. We present multimodal perfusion and oxygenation-related MRI-data from unilateral asymptomatic ICAS-patients and age-matched healthy controls. The major aim was to investigate hemodynamic impairments in ICAS within individually defined watershed areas (iWSA’s) to account for individual vascular configurations. We found statistically significant lateralization of hemodynamic parameters within iWSA’s - strongest in WM of iWSA’s. Therefore, our iWSA-based approach facilitates detection of even subtle hemodynamic changes in ICAS. Furthermore, we detected spatially widespread capillary flow heterogeneity increases which are promising future treatment indicators.
  • Contribution to proceedings
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada
    Proceedings of the ISMRM 27th Annual Meeting & Exhibition, 3246
  • Poster
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada

Publ.-Id: 29421 - Permalink

Recovery of cerebrovascular reactivity after asymptomatic carotid artery stenosis treatment is assessable by Breathhold-fMRI within global watershed areas
Kaczmarz, S.; Goettler, J.; Sollmann, N.; Kufer, J.; Hansen, M. B.; Hock, A.; Sorg, C.; Zimmer, C.; Mouridsen, K.; Hyder, F.; Preibisch, C.; Petr, J.;
Asymptomatic unilateral internal carotid-artery stenosis (ICAS) causes complex and currently poorly understood hemodynamic impairments which could possibly improve treatment decisions. Cerebrovascular reactivity (CVR) is an important biomarker of vascular health and can potentially serve to evaluate ICAS-treatment efficacy. We present perfusion MRI-data from a longitudinal study in 16 asymptomatic ICAS-patients before and after treatment plus 17 age-matched healthy controls. We hypothesize that CVR impairments in ICAS and their recovery after treatment can be assessed by Breathhold-fMRI analyzed by a data-driven approach. Our results demonstrate statistically significant CVR impairments within global watershed areas before treatment and significant CVR recovery after treatment.
  • Contribution to proceedings
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada
    Proceedings of the ISMRM 27th Annual Meeting & Exhibition, 0739
  • Lecture (Conference)
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada

Publ.-Id: 29420 - Permalink

Cerebral hypometabolism measured with intravascular T2-prepared tissue relaxation with inversion recovery (T2-TRIR) and pCASL in adults with sickle cell disease
Vaclavu, L.; Petersen, E. T.; Mutsaerts, H. J.; Petr, J.; Majoie, C. B.; Wood, J. C.; Vanbavel, E. T.; Biemond, B. J.; Nederveen, A. J.;
Cerebral metabolic rate of oxygen (CMRO2) quantifies the amount of oxygen consumed by the brain, and relies on continuous delivery of nutrients and oxygen via cerebral blood flow (CBF). In sickle cell disease (SCD), CBF is elevated to compensate for chronic anaemia. This study investigates CMRO2 in adults with SCD using T2-prepared tissue relaxation with inversion recovery (T2-TRIR). CBF increased after acetazolamide-induced vasodilation in both groups but CMRO2 reduced even further in SCD patients while it remained stable in controls. Our results suggest that cerebral shunting is exacerbated by high flow conditions.
  • Contribution to proceedings
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada
    Proceedings of the ISMRM 27th Annual Meeting & Exhibition, 0291
  • Lecture (Conference)
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada

Publ.-Id: 29419 - Permalink

A multi-site round robin assessment of ASL using a perfusion phantom
Oliver-Taylor, A.; Hampshire, T.; Mutsaerts, H.-J.; Clement, P.; Warnert, E.; Kuijer, J. P. A.; Baas, K.; Petr, J.; Siero, J. C. W.; Marques, J. P.; Sunaert, S.; Borra, R. J. H.; van Osch, M. J. P.; Golay, X.; Achten, E.;
Arterial Spin Labelling shows great promise for perfusion measurements; however, despite numerous volunteer reproducibility studies, comparisons have not been made using a phantom to establish differences due to the acquisition hardware and pulse sequences. We present data from a multi-site study using a perfusion phantom, targeting 3T MRI systems from a single vendor running the same software version.
  • Contribution to proceedings
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada
    Proceedings of the ISMRM 27th Annual Meeting & Exhibition, 2653
  • Poster
    ISMRM 27th Annual Meeting & Exhibition, 11.06.2019, Montreal, Canada

Publ.-Id: 29418 - Permalink

Extra-neurite Perfusion Measurement with Combined Arterial Spin Labeling and Diffusion Weighted MRI
Asllani, I.; Petr, J.; Mutsaerts, H.-J.; Bozzali, M.; Cercignani, M.;
Arterial Spin Labeling (ASL) is an MRI method that uses magnetically labeled endogenous water as a tracer for measuring cerebral perfusion in vivo1. The arterial water that is usually 'labeled' at a plane positioned at the base of the brain, perpendicular to the carotids. A post-labeling delay (PLD) is introduced prior to acquisition to allow labeled water to cross the vasculature and perfuse into the tissue1. Because of signal decay due to T1 relaxation, fast acquisition schemes are employed to ensure optimal SNR. Consequently, the spatial resolution of ASL is relatively low (~ 3 x 3 x 6 mm3). As such, the measured blood flow from a given voxel reflects a mixture of signals from gray matter (GM), white matter (WM), and CSF, a phenomenon known as partial voluming (PV)2. To correct for the confounding effects of PV in ASL imaging, an algorithm (PVC) has been developed and already used by several studies2,3. The algorithm is based on GM and WM volume data obtained from the segmentation of the T1w image2, and makes no further distinction between different compartments within the same tissue type. Here, we investigated the potential of PVC ASL to map blood perfusion in the extra-neurite compartment (e.g., soma, glial cells4) and the intra-neurite (comprised of axons and axon terminals4) within the same tissue, independently. We applied the PVC algorithm using compartmental data from a diffusion weighted imaging (DWI) model, referred to as NODDI4. The underlying hypothesis was that the blood flow in the extra- and intra-neurite compartments would vary with the PLD; a short PLD acquisition would increase the flow in the extra-neurite compartment compared to the long PLD for which there should be an increased flow in the intra-neurite compartment instead.
At any given voxel, the blood flow (fT) is given as:
where, VFIn, VFEn, VFIso represent respectively: the intra-neurite, extra-neurite, and non-tissue compartments obtained from NODDI4. By assuming that for each compartment blood flow is constant over a 'kernel', the equation can be re-written in vectorial form to reflect the flow at the voxel in the center of the kernel2, from which then each compartmental flow can be computed using linear regression as detailed in Asllani et al.2..

MRI protocol & image analysis
T1w (MPRAGE), NODDI, and ASL MRI images were obtained on 4 healthy participants (mean age = 44.5 ± 7.4 y, 2 men) a Siemens 3T system. To test the hypothesis that a shorter PLD would increase the signal in the extra-neurite GM compartment, ASL was acquired with a short (200ms) and long PLD (1800ms). Only results from voxels with GM content > 80% are presented.
Fig.1 shows the raw images that were used by the PVC algorithm to extract the flow from each compartment within the GM. For the long-PLD acquisition, average CBF in the extra- and intra-neurite compartments was 76 ± 10 mL/100g*min and 59 ± 8 mL/100g*min, respectively. As hypothesized, for the short-PLD, the CBF signal was contained primarily in the extra-neurite department (118 ± 17 mL/100g*min) with the intra-neurite compartment flow being essentially zero (-0.9 ± 0.6 mL/100g*min). Results from one participant are shown in Fig.2.
Supporting Image: Fig1.jpg
·Fig.1: ‘Raw’ NODDI and ASL images used by the PVC algorithm from one subject. Top row: MPRAGE and VFIn images; middle row: VFEn and VFISO; bottom row: CBF for short PLD (left) and long PLD (right).
Supporting Image: Fig2.jpg
·Fig.2: Top: Extra-neurite GM CBF from short (left) & long (right) PLD acquisitions. Bottom: axial and sagittal views of Intra-neurite CBF for long PLD with areas in blue indicating ~zero signal.

We combined NODDI with PVC ASL MRI to distinguish between blood flow in the extra- and intra-neurite compartments within GM. While these initial results look promising, more work is needed to test the sensitivity of this method and its feasibility for clinical applications. For example, a larger PLD range is needed to test whether the method can be used to detect inter-neurite subcortical flow. If successful, this method could prove invaluable in mapping blood flow with high spatial specificity.
Keywords: Cerebral Blood Flow, Data analysis, fMRI CONTRAST MECHANISMS, MRI
  • Open Access LogoContribution to proceedings
    Organization for Human Brain Mapping Annual Meeting 2019, 09.-13.06.2019, Rome, Italy
  • Open Access LogoPoster
    Organization for Human Brain Mapping Annual Meeting 2019, 13.06.2019, Rome, Italy


Publ.-Id: 29417 - Permalink

Density and Susceptibility: Geometallurgical Characterization of a Cassiterite Bearing Complex Skarn Ore From the Ore Mountains, Germany
Buchmann, M.; Schach, E.; Leißner, T.; Tolosana-Delgado, R.; Kern, M.; Krupko, N.; Rudolph, M.; Peuker, U. A.;
In mineral processing, density and magnetic susceptibility are two very fundamental properties. For the beneficiation of valuables to saleable concentrates a detailed understanding of these properties is essential. Especially when it comes to the processing of cassiterite, which is the main mineral for tin production, they become highly prominent. Due to the chemically inert character of cassiterite towards most industrial applied leaching agents, density and magnetic separation processes are mainly applied for its beneficiation. To guarantee an optimized utilization of the different operations not only cassiterite but also the different gangue minerals have to be considered.
In this study, a skarn ore is characterized by density and magnetic susceptibility. Therefore, the material was first split into different density classes by heavy liquid separation. The obtained classes were further separated by their susceptibility to finally obtain a density-susceptibility matrix. For this purpose, an isodynamic separator was used. A more detailed characterization of the materials is done via gas pycnometer, magnetic susceptibility balance and vibrating sample magnetometer to estimate the characteristics of density and susceptibility for the various classes. Further, the determination of the chemical assay and the mineral intergrowth by mineral liberation analysis helps to generate a three dimensional data base for detailed characterization of the present ore.
The objective of this study is to estimate potential material streams for a modular processing plant via characterization of the material for the entire deposit by the two afore mentioned characteristic properties. The established multidimensional data matrix, enables predictions for the separation properties of the material and contributes to the characterization of the deposit within the context of geometallurgy.
Keywords: Geometallurgy, susceptibility, density, skarn ore, cassiterite
  • Lecture (Conference)
    MPC 2018 - 29th International Mineral Processing Congress, 15.-21.09.2018, Moscow, Russian Federation

Publ.-Id: 29407 - Permalink

The smaller the valuables, the poorer the recovery – Is that always true?
Schach, E.; Leistner, T.; Rudolph, M.;
The recovery of valuables in a flotation process is known to depend on the particle size and to drop for very small particles. The lack of floatability of such particle fractions is often objected to poor particle-bubble collision efficiencies due to low inertial energies. We recently showed that very fine valuable particles do float well and that the overall flotation performance depends more on the size of the gangue particles. Those findings are in contradiction to many classic collision models in which the influence of fine gangue particles is neglected. In this study the effect of the fine gangue particles on the flotation process is investigated and discussed in more detail. Therefore flotation tests with different solid concentrations, particle size fractions and different hydrodynamic conditions are conducted, measuring the energy dissipation and analysing the obtained flotation products. In addition, the wettability of the valuables and the gangue particles is characterized.
  • Poster
    Flotation '17, 13.-16.11.2017, Cape Town, South Africa

Publ.-Id: 29405 - Permalink

Nanoscale n++-p junction formation in GeOI probed by tip-enhanced Raman spectroscopy and conductive atomic force microscopy
Prucnal, S.; Berencen, Y.; Wang, M.; Georgiev, Y.; Erbe, A.; Khan, M. B.; Böttger, R.; Hübner, R.; Schönherr, T.; Kalbacova, J.; Vines, L.; Facsko, S.ORC; Engler, M.; Zahn, D. R. T.; Knoch, J.; Helm, M.; Skorupa, W.; Zhou, S.ORC
Ge-on-Si and Ge-on-insulator (GeOI) are the most promising materials for the next-generation nanoelectronics that can be fully integrated with silicon technology. To this day, the fabrication of Ge-based transistors with a n-type channel doping above 5 × 1019 cm−3 remains challenging. Here, we report on n-type doping of Ge beyond the equilibrium solubility limit (ne ≈ 6 × 1020 cm−3) together with a nanoscale technique to inspect the dopant distribution in n++-p junctions in GeOI. The n++ layer in Ge is realized by P+ ion implantation followed by millisecond-flashlamp annealing. The electron concentration is found to be three times higher than the equilibrium solid solubility limit of P in Ge determined at 800 °C. The millisecond-flashlamp annealing process is used for the electrical activation of the implanted P dopant and to fully suppress its diffusion. The study of the P activation and distribution in implanted GeOI relies on the combination of Raman spectroscopy, conductive atomic force microscopy, and secondary ion mass spectrometry. The linear dependence between the Fano asymmetry parameter q and the active carrier concentration makes Raman spectroscopy a powerful tool to study the electrical properties of semiconductors.
We also demonstrate the high electrical activation efficiency together with the formation of ohmic contacts through Ni germanidation via a single-step flashlamp annealing process.
Keywords: GeOI, ion implantation, flash lamp annealing, doping, TERS


  • Secondary publication expected from 28.06.2020

Publ.-Id: 29401 - Permalink

PIConGPU: Predictive Simulations of Laser-Particle Accelerators with Manycore Hardware
Huebl, A.ORC
The presented thesis establishes simulations on modern massively parallel computing hardware to investigate relativistic laser-driven plasmas. The latter are of special interest as they may provide a compact source for energetic ion beams. Computer simulations provide valuable insight into ultrafast plasma processes, evolving in the ultrahigh intensity (I0 ≫ 1018 W/cm2) focus of the ultrashort (𝜏0=30-500 fs) laser pulses driving the interaction. Such simulations require high numerical resolution and full geometric treatment for reliable predictions, which can only be addressed with high-performance computing. The open source particle-in-cell code PIConGPU, which is developed in the framework of this thesis, answers these demands, providing speed and scalability to run on the world's largest supercomputers. PIConGPU is designed with a modular and extensible implementation, allowing to compute on current and upcoming hardware from a single code base. Furthermore, challenges arising for generated data rates, reaching 1 PByte per simulation, are resolved with scalable data reduction techniques and novel workflows, such as interactive simulations.

Numerical studies are performed on two novel targets for laser-proton acceleration with near-critical and mass-limited properties. A micrometer-scale spherical target is explored with realistic temporal laser contrast, providing an interpretation for experimental results collected at the PW-class laser system PHELIX (𝜏0=500 fs pulse length). In this study, 3D modeling with the GPU supercomputer Titan enabled the identification of pre-expansion to near-critical target conditions, which uncovers a regime of volumetric laser-electron interaction generating a highly directed proton beam. Furthermore, a novel cryogenic hydrogen jet target is researched in close collaboration to experiments at the laser system DRACO (𝜏0=30 fs). This target system provides a unique setup for the isolated investigation of multi-species effects and their influence on the generated ion energy distribution. A novel analytical model provides a link between characteristic modulations in the ion energy spectra and ensemble properties of the microscopic electron distribution. In view of a potential experimental realization, parametric scans are performed confirming the feasibility of the proposed setup.
Keywords: laser-plasma acceleration, modeling, HPC, GPU, laser-ion acceleration, exascale computing, open source, open data
  • Doctoral thesis
    TU Dresden, 2019
    Mentor: Prof. Dr. Ulrich Schramm
    171 Seiten
    DOI: 10.5281/zenodo.3266820
  • Lecture (others)
    Dissertationsverteidigung, 25.06.2019, Dresden, Deutschland


Publ.-Id: 29400 - Permalink

Multiferroic spin-superfluid and spin-supersolid phases in MnCr2S4
Ruff, A.; Wang, Z.; Zherlitsyn, S.; Wosnitza, J.; Krohns, S.; Krug Von Nidda, H.-A.; Lunkenheimer, P.; Tsurkan, V.; Loidl, A.;
Spin supersolids and spin superfluids reveal complex canted spin structures with independent order of longitudinal and transverse spin components. This work addresses the question whether these exotic phases can lead to spin-driven ferroelectricity. Here we report the results of dielectric and pyrocurrent measurements of MnCr2S4 as function of temperature and magnetic field up to 60 T. This sulfide chromium spinel exhibits a Yafet-Kittel type spin structure at low temperatures. As function of external magnetic field, the manganese spins undergo a sequence of ordering patterns of the transverse and longitudinal spin components, which can be mapped onto phases as predicted by lattice-gas models including solid, liquid, super-fluid, and supersolid phases. By detailed dielectric and pyrocurrent measurements, we document a zoo of multiferroic phases with sizable ferroelectric polarization strongly varying from phase to phase. Using lattice-gas terminology, the title compound reveals multiferroic spin-superfluid and spin-supersolid phases, while the antiferromagnetic solid is paraelectric.

Publ.-Id: 29396 - Permalink

Biologische Wege zur Rohstoffsicherung – vom Nobelpreis zum Recycling
Lederer, F.;
Im Jahr 1985 entwickelte der Wissenschaftler George P. Smith eine Methode zur Identifizierung von kurzen Eiweißbruchstücken, die gezielt und selektiv ein Zielmaterial binden können. Für diese Methode der Evolution im Reagenzglas, welche auf der Verwendung von Bakteriophagen basiert, erhielt er im Jahr 2018 den Chemienobelpreis. Damals half ihm die Methode, Antikörper für bestimmte Krebszellen zu identifizieren. Die Wissenschaftler des Helmholtz-Instituts Freiberg für Ressourcentechnologie nutzen die Phage Surface Display genannte Methode für die Entwicklung hochspezifischer Bioangeln zum seletiven Recycling von Seltenen Erden aus Elektroschrott.
Keywords: Biotechnologie, Phage Surface Display, Bioangeln
  • Lecture (others)
    Lange Nacht der Wissenschaften 2019 in Dresden, 14.06.2019, Dresden, Deutschland

Publ.-Id: 29395 - Permalink

Metallgewinnung durch Mikrobiologie – Biologisch assistierte Prozesse in der Rohstofftechnologie
Lederer, F.;
Präsentation der Arbeitsbereiche Bioflotation, Biosorption und Biolaugung, die in der Abteilung Biotechnologie des HIF Schwerpunktmäßig untersucht werden. Vorstellung der Nachwuchsgruppe BioKollekt
Keywords: Phage Surface Display, BioKollekt, Bioflotation, Biolaugung, Biosorption
  • Lecture (others)
    Lehrveranstaltung Industrielle Mikrobiologie im Fachbereich Technische Mikrobiologie, 24.06.2019, Senftenberg, Deutschland

Publ.-Id: 29394 - Permalink

Fermi surface investigation of the semimetal TaAs2
Butcher, T. A.; Hornung, J.; Förster, T.; Uhlarz, M.; Klotz, J.; Sheikin, I.; Wosnitza, J.; Kaczorowski, D.;
The transversal magnetoresistance associated with the semimetal TaAs2 shows a parabolic field dependence that rises unrestrictedly to 2800 at 14 T and 1.8 K. Here, we report the results of a comprehensive quantum-oscillation study. Angular-dependent de Haas–van Alphen (dHvA) data were obtained with the method of cantilever-torque magnetometry. These were compared with the results of density-functional theory calculations, which predict a Fermi surface with two kinds of electron pockets, as well as two types of hole pockets. Only the electron pockets could be xperimentally verified, whereas no evidence for the hole pockets is present in the measured dHvA frequencies.


Publ.-Id: 29393 - Permalink

Fermi surface studies of the skutterudite superconductors LaPt4Ge12 and PrPt4Ge12
Bergk, B.; Klotz, J.; Förster, T.; Gumeniuk, R.; Leithe-Jasper, A.; Lorenz, V.; Schnelle, W.; Nicklas, M.; Rosner, H.; Grin, Y.; Wosnitza, J.;
We report on comprehensive de Haas–van Alphen (dHvA) and electronic band-structure studies of the superconducting skutterudites LaPt4Ge12 (Tc = 8.3 K) and PrPt4Ge12 (Tc = 7.9 K). Both materials show very rich spectra of dHvA oscillations with similar and only slightly varying angular-dependent frequencies. The spectral richness can partly be rationalized by the elaborated electronic band structures resulting in several Fermi surfaces built by six different bands. The effective cyclotron masses of both superconductors lie between about 0.5 and 1.1 times the free-electron mass. Although these values are small, we find moderate mass enhancements between about 2 and 4 when comparing to the calculated masses. Our results evidence the localized character of the 4f electrons in the Pr compound and are in line with an electron-phonon mediated multiband superconductivity, largely identical for both compounds.


Publ.-Id: 29392 - Permalink

Hole compensation effect in III-Mn-V dilute ferromagnetic semiconductors
Xu, C.ORC; Wang, M.; Yuan, Y.; Larkin, G.; Helm, M.; Zhou, S.
A systematic study of hole compensation effect on magnetic properties, which is controlled by defect compensation through ion irradiation, in (Ga,Mn)As, (In,Mn)As and (Ga,Mn)P is represented in this work. In all materials, both Curie temperature and magnetization decrease upon increasing the hole compensation, confirming the description of hole mediated
erromagnetism according to the p -d Zener model. The material dependence of Curie temperature and magnetization versus hole compensation reveals that the manipulation of magnetic properties in III-Mn-V dilute ferromagnetic semiconductors by ion irradiation is strongly influenced by the energy level location of the produced defect relative to the band edges in
Keywords: dilute ferromagnetic semiconductors, the Curie temperature, magnetization, compensation effect, ion irradiation

Publ.-Id: 29391 - Permalink

Investigations on potential methods for the long-term monitoring of the state of fuel elements in dry storage casks: recent results
Hampel, U.; Wagner, M.; Schmidt, S.; Fiß, D.; Reinicke, S.; Kratzsch, A.;
Until a repository is available in deep geological formations, there is a need in Germany for the safe interim storage of spent fuel elements at the power plant sites. It is assumed that considerable periods of more than 50 years will have to be taken into account. Spent fuel elements are stored in Germany in transport and storage casks of the CASTOR type.
A material-scientific question currently being investigated in depth internationally concerns the long-term integrity of the fuel rod cladding tubes during dry storage and thus the safety during transport to the final repository and during secondary packaging. The absorption of hydrogen in the cladding tube during reactor operation leads to the precipitation of hydrides. If the cladding tube temperature increases during reloading or dry storage, a radial reorientation of the hydrides is conceivable due to the tangential stresses caused by the internal rod pressure. This type of hydride arrangement considerably reduces the brittle fracture toughness. A long-term cladding tube failure is conceivable due to a long-term increase in the internal rod pressure (production of gaseous fission products) and a long-term decrease in the cladding tube temperature (reduction of brittle fracture toughness).
Due to the existing uncertainties with regard to the concrete physical processes, the question arises as to the possibility of monitoring the cask contents. Invasive procedures, such as internal probes, are mainly ruled out for reasons of licensing. On the other hand, the massive construction of the containers with a wall thickness of at least 47 cm on all sides limits the spectrum of non-invasive testing and condition monitoring procedures that can be used. Within the DCS-Monitor project, four non-invasive measuring methods are investigated with regard to their suitability for the condition monitoring of the cask inventory by simulations and experiments. For this purpose, damage scenarios of the cask inventory were assumed in a CASTOR V/19, which were identified on the basis of investigations on damage mechanisms. In the following, the recent investigation results of the project are presented.
  • Contribution to proceedings
    3rd Workshop on Safety of Extended Dry Storage of Spent Nuclear Fuel, 05.-07.06.2019, Garching, Deutschland
  • Lecture (Conference)
    3rd Workshop on Safety of Extended Dry Storage of Spent Nuclear Fuel, 05.-07.06.2019, Garching, Deutschland

Publ.-Id: 29389 - Permalink

Tunable large field magnetoconductance of ZnO, ZnMnO, and ZnCoO thin films
Vegesna, S. V.; Bürger, D.; Patra, R. K.; Dellith, J.; Abendroth, B.; Skorupa, I.; Schmidt, O. G.; Schmidt, H.;
Magnetoconductivity of ten ZnO, Zn1-x Cox O, and Zn1-x MnxO thin films with nominal concentrations of 2.0 at.% and 0.1 at.% of Co2+ and Mn2+ ions, respectively, has been analyzed in the temperature range from 5 K to 200 K in in-plane and out-of-plane magnetic fields up to 6 T. The formation of a highly conducting surface layer can be controlled during thin film deposition, leading to a large variation of the sheet resistance, namely, from 2 × 103 ω /□ to 1 × 10 5 ω/□ at room temperature. Depending on the thickness of the highly conducting surface layer, a single two-dimensional (2D), a single three-dimensional (3D), or a two-dimensional and three-dimensional (2D + 3D) parallel conducting model was chosen to analyze the measured magnetoconductivity of the magnetic ZnO thin films with different electron spins (S = 5 / 2 for Zn 1 - x Mn x O and S = 3 / 2 for Zn1-x Cox O) and with different Landé g -factors (isotropic for 3D Zn1-x Mnx O and 2D Zn1-x Cox O and anisotropic for 2D Zn1-x Mnx O and 3D Zn1-x Cox O).

Publ.-Id: 29383 - Permalink

Fundamentals and Applications of Hybrid LWFA-PWFA
Hidding, B.; Beaton, A.; Boulton, L.; Corde, S.; Doepp, A.; Habib, F. A.; Heinemann, T.; Irman, A.; Karsch, S.; Kirwan, G.; Knetsch, A.; Manahan, G. G.; Martinez De La Ossa, A.; Nutter, A.; Scherkl, P.; Schramm, U.; Ullmann, D.;
Fundamental similarities and differences between laser-driven plasma wakefield acceleration (LWFA) and particle-driven plasma wakefield acceleration (PWFA) are discussed.
The complementary features enable the conception and development of novel hybrid plasma accelerators, which allow previously not accessible compact solutions for high quality electron bunch generation and arising applications. Very high energy gains can be realized by electron beam drivers even in single stages because PWFA is practically dephasing-free and not diffraction-limited.
These electron driver beams for PWFA in turn can be produced in compact LWFA stages. In various hybrid approaches, these PWFA systems can be spiked with ionizing laser pulses to realize tunable and high-quality electron sources via optical density downramp injection (also known as plasma torch) or plasma photocathodes (also known as Trojan Horse) and via wakefield-induced injection (also known as WII). These hybrids can act as beam energy, brightness and quality transformers, and partially have built-in stabilizing features. They thus offer compact pathways towards beams with unprecedented emittance and brightness, which may have transformative impact for light sources and photon science applications. Furthermore, they allow the study of PWFA-specific challenges in compact setups in addition to large linac-based facilities, such as fundamental beam–plasma interaction physics, to develop novel diagnostics, and to develop contributions such as ultralow emittance test beams or other building blocks and schemes which support future plasma-based collider concepts.
Keywords: plasma physics; accelerators; electron beams; light sources; photon science


Publ.-Id: 29382 - Permalink

Which transition metal atoms can be embedded into two-dimensional molybdenum dichalcogenides and add magnetism?
Karthikeyan, J.; Komsa, H.-P.; Batzill, M.; Krasheninnikov, A. V.ORC
As compared to bulk solids, large surface-to-volume ratio of two-dimensional (2D) materials may open new opportunities for post-synthesis introduction of impurities into these systems by, e.g., vapor deposition. However, it does not work for graphene or h-BN, as the dopant atoms prefer clustering on the surface of the material instead of getting integrated into the atomic network. Using extensive first-principles calculations, we show that counterintuitively most transition metal (TM) atoms can be embedded into the atomic network of the pristine molybdenum dichalcogenides (MoDCs) upon atom deposition at moderate temperatures either as interstitials or substitutional im- purities, especially in MoTe2, which has the largest spacing between the host atoms. We further demonstrate that many impurity configurations have localized magnetic moments. By analyzing the trends in energetics and values of the magnetic moments across the periodic table, we rationalize the results through the values of TM atomic radii and the number of (s + d) electrons available for bonding, and suggest the most promising TMs for inducing magnetism in MoDCs. Our results are in line with the available experimental data and should further guide the experimental effort towards a simple post-synthesis doping of 2D MoDCs and adding new functionalities to these materials.
Keywords: 2D materials, electronic structure calcualtions


  • Secondary publication expected from 24.06.2020

Publ.-Id: 29380 - Permalink

Application of Magnetism on Curved Surfaces
Makarov, D.;
Extending 2D structures into 3D space has become a general trend in multiple disciplines, including electronics, photonics, plasmonics and magnetics. This approach provides means to modify conventional or to launch novel functionalities by tailoring curvature and 3D shape. We study 3D curved magnetic thin films where new fundamental effects emerge from the interplay of the geometry of an object and topology of a magnetic sub-system. On the other hand, we explore the application potential of these 3D magnetic architectures for the realization of mechanically shapeable magnetoelectronics for automotive but also virtual and augmented reality appliances.
Keywords: flexible magnetoelectronics, virtual reality
  • Invited lecture (Conferences)
    European Forum for Science, Research and Innovation, 24.-25.06.2019, Dresden, Germany

Publ.-Id: 29375 - Permalink

A series of tetravalent Pu, Np, U and Th complexes of a salen type ligand
Radoske, T.ORC; Kaden, P.ORC; Walter, O.; Kloditz, R.; Patzschke, M.ORC; Stumpf, T.; März, J.ORC
Fundamental actinide (An) coordination chemistry is still rather scarcely explored though it can provide a deep insight into the bonding situation and bonding trends across the An series. Characteristic of actinides is their huge variety of possible oxidation states, typically ranging from +II to +VII for early An. A suitable approach to explore fundamental physical-chemical properties of actinides is to study series of isostructural An compounds in which the An possesses the same oxidation state. Changes in e.g. the binding situation or magnetic effects among the An series allow insights into their unique electronic properties mainly originating from the 5f-electrons. The tetravalent actinides (An(IV)) are particularly suitable for this kind of systematic studies, as this is the largest accessible series within the early actinides.
Against this background, we performed the current study focusing on a systematic comparison of isostructural An(IV) complexes of Th, U, Np and Pu with a salen type ligand (H2L).
All syntheses and characterizations are conducted under inert, water-free nitrogen atmosphere. SC-XRD results prove that an isostructural complex series was achieved with a molecular unit where two ligands coordinate tetradentately to the An with all oxygen and nitrogen donor atoms. The resulting eightfold coordination environment exhibits a distorted square antiprismatic coordination geometry around the An center. Moreover, the relevant complexes are characterized in solution by NMR spectroscopy displaying characteristic paramagnetic effects according to the unpaired f-electrons. Interestingly, the paramagnetic contributions to the 1H and 13C NMR chemical shifts reach their maximum with [NpL2], and are drastically lower for [PuL2]. The acquired experimental results are further supported by quantum chemical calculations to study the electronic structure of the complexes.
Keywords: tetravalent actinide complexes coordination chemistry paramagnetic effects
  • Lecture (Conference)
    49èmes Journées des Actinides, 14.-18.04.2019, Erice, Italy

Publ.-Id: 29374 - Permalink

Cerebral Oxygen Metabolism Measurements with MRI in Adults with Sickle Cell Disease: PF742
Vaclavu, L.; Petersen, E.; Mutsaerts, H.; Petr, J.; Majoie, C.; Wood, J.; Vanbavel, E.; Nederveen, A.; Biemond, B.;
MRI studies have demonstrated a high prevalence of silent cerebral infarcts (SCI) in both children and adults with sickle cell disease (SCD). SCI are associated with cognitive impairment and lesion progression in adults with SCD. Disrupted oxygen transport can contribute to cerebral ischemic lesions, despite the compensatory elevation in cerebral blood flow (CBF) in SCD. Investigating the cerebral metabolic rate of oxygen (CMRO2) may therefore give insight into the hemodynamic etiology of SCI in SCD patients. We hypothesized that CMRO2 is reduced in adult patients with SCD as a result of chronic anemia and that vasodilation can improve CMRO2 by generating an increase in blood and oxygen flow.
  • Open Access LogoPoster
    24th Annual Congress of the European Hematology Association, 13.06.2019, Amsterdam, The Netherlands
  • Open Access LogoContribution to proceedings
    24th Annual Congress of the European Hematology Association, 13.06.2019, Amsterdam, The Netherlands
    Hemasphere, 324-325
    DOI: 10.1097/01.HS9.0000561252.50212.c6

Publ.-Id: 29373 - Permalink

Using Agile Development Platforms for Continuous Integration, Code Review and Collaboration
Schlegel, F.;
The reality of scientific software development is of a more or less agile nature. As such, modern code development platforms such as GitHub or GitLab are a great fit to support this process. With their components (issues, projects, continuous integration, etc.) they match the agile development components, merge request enforce a cross-check for all code changes. While a lot of other development workflows are possible, this talk will present the best practice established for large and small projects at HZDR for using these platforms for software development projects.
  • Lecture (Conference)
    Platform for Advanced Scientific Computing (PASC) Conference 2019, 12.-14.06.2019, Zürich, Schweiz

Publ.-Id: 29372 - Permalink

Synthesis and Reactivity of Tetravalent Actinide Amidinates
Schöne, S.ORC; März, J.; Kaden, P.
A series of tetravalent actinide amidinates was synthesized and characterized in solution and in solid state. Quantum chemical calculations support findings based on bonding analysis. Furthermore the reactivity of the complexes is presented.
  • Lecture (others)
    FENABIUM Projekttreffen März 2019, 27.02.2019, Dresden, Deutschland

Publ.-Id: 29371 - Permalink

Enantiopure Tetravalent Actinide Amidinates – Synthesis and Reactivity
Schöne, S.ORC; Kloditz, R.; März, J.; Kaden, P.; Patzschke, M.; Roesky, P. W.; Stumpf, T.
In contrast to the dominant trivalent state for the lanthanide series (Ln(III)), a wide variety of oxidation states (from II to VII) of actinides (An) makes their chemistry intricate but attractive. Especially the early An thorium (Th), uranium (U), neptunium (Np), and plutonium (Pu) form highly charged cations with the oxidation state +IV (An4+), which are of particular interest for coordination chemistry due to their strong interaction with ligands.
The focus of our investigations lies in the comprehensive characterization of An(IV) complexes with ligands bearing soft donor atoms, such as nitrogen (N), both in the solid state and in solution. The present study focuses particularly on the interaction of An(IV) (Th, U, Np) with N-donor ligands of amidinate type, which could be considered as a simplified model of naturally occurring N-donor organic compounds.
Recently, the trivalent lanthanide complexes with the chiral benzamidine, (S,S)-N,N‘-Bis-(1-phenylethyl)-benzamidine ((S)-HPEBA), have been successfully synthesized.[1,2] Mono- and bis-amidinate complexes of the later lanthanides (Er, Yb, Lu) were obtained using a salt metathesis approach. Only for the larger samarium(III) a homoleptic tris-amidinate was accessible.
We have extended this approach to the tetravalent An, and successfully synthesized the first transuranic amidinate complexes. Moreover, we have obtained the first enantiopure amidinate complexes of An(IV) [AnCl((S)-PEBA)3] (An = Th, U, and Np) as well as the analogous Ce(IV) compound, a chemical analog of An(IV). The tris-amidinate complexes have been structurally characterized in solid state and in solution showing a comparable complex geometry.
Due to the presence of a Cl- ligand in the An coordination sphere, it could be speculated that the complex should be reactive. Thus, the reactivity of the complexes has been demonstrated by successful reduction with potassium graphite to homoleptic trivalent actinide amidinates [An((S)-PEBA)3] (An = U, Np).
  • Lecture (Conference)
    Journées des Actinides 2019, 14.-18.04.2019, Erice, Italien

Publ.-Id: 29370 - Permalink

Comprehensive real space bonding analysis of tetravalent f-element complexes with Schiff-base ligands
Kloditz, R.; Radoske, T.; Patzschke, M.; Stumpf, T.;
The contribution of the f-orbitals to chemical bonding leads to the rich chemistry of the actinides. This is in contrast to the lanthanides, where it is known that this contribution is less important. Of special interest is the influence of these orbitals on the bonding character of actinides and lanthanides with organic ligands reflecting natural binding motifs.
This study compares the different bonding behavior of tetravalent actinides and lanthanides with the Schiff base salen (see Fig. 1, left) by means of real-space bonding analysis. Our approach makes use of the quantum theory of atoms in molecules (QTAIM), plots of the non-covalent interactions (NCI) and density differences complemented by natural population analysis (NPA). Especially the local properties at the bond critical points (Fig. 1, right), for instance charge, density, ellipticity and others, can be used to characterize a bond’s order, strength, and covalent contribution. In addition, thermodynamic calculations on the stability of these complexes are presented since the difference in stability is a direct consequence of the different interaction strengths of the f elements.
First results reveal a strong interaction of the actinides, i.e. Th to Pu, with the oxygen of salen characterized by a high electron density concentration between the atoms. In contrast, the interaction between the actinides and the nitrogen of salen is much weaker. The delocalization index, density and Laplacian reveal a significant increase of covalency for Pa to Pu compared to Th and Ce being an indicator of the contribution of the f-electrons. Tetravalent Ce as a lanthanide analogue of Th is expected to show a similar bonding behavior, but, surprisingly, this is not the case for all investigated bonding properties.
Such a detailed analysis of the electronic properties of actinide compounds will help to improve understanding of their behavior in the environment as well as in technical processes and leads to the possibility to predict properties of unknown complexes.
Keywords: Actinides, Quantum chemistry, DFT, Bonding, Covalency
  • Lecture (Conference)
    Journees des Actinides, 14.-18.04.2019, Erice, Italien

Publ.-Id: 29369 - Permalink

Hybrid LWFA–PWFA staging as a beam energy and brightness transformer: conceptual design and simulations
Martinez De La Ossa, A.; Assmann, R. W.; Bussmann, M.; Corde, S.; Couperus Cabadağ, J. P.; Debus, A.; Döpp, A.; Ferran Pousa, A.; Gilljohann, M. F.; Heinemann, T.; Hidding, B.; Irman, A.; Karsch, S.; Kononenko, O.; Kurz, T.; Osterhoff, J.; Pausch, R.; Schöbel, S.; Schramm, U.ORC
We present a conceptual design for a hybrid laserdriven plasma wakefield accelerator (LWFA) to beam-driven plasma wakefield accelerator (PWFA). In this set-up, the output beams from an LWFA stage are used as input beams of a new PWFA stage. In the PWFA stage, a new witness beam of largely increased quality can be produced and accelerated to higher energies. The feasibility and the potential of this concept is shown through exemplary particle-in-cell simulations.
In addition, preliminary simulation results for a proof-of-concept experiment in Helmholtz-Zentrum Dresden-Rossendorf (Germany) are shown.
Keywords: laser plasma accelerator, LWFA, PWFA


  • Secondary publication expected from 25.06.2020

Publ.-Id: 29368 - Permalink

Dynamics of Charges in Superlong Blacklight-Emitting CaB2O4:Ce3+ Persistent Phosphor
Sharma, S. K.; Bettinelli, M.; Carrasco, I.; Beyer, J.; Gloaguen, R.; Heitmann, J.;
The optical and persistent luminescence properties of CaB2O4:Ce3+ phosphor are presented. The optical emission for excitation in the 250–340 nm wavelength region is dominated by two bands at 365 and 460 nm. Lifetime measurements suggested that the 365 nm emission band is due to interconfigurational Ce3+ 5d → 4f transitions. Upon excitation with a 254 nm UV lamp, a superlong persistent luminescence in the UVA1 region (340–400 nm, blacklight) was observed, lasting for at least 15 h, and with excellent reproducibility, which is perfectly suitable for phototherapy application. The initial-rise method was applied on the thermoluminescence glow curves to determine the trap distribution and trap depth. The results suggest that one distinct trap, with an activation energy of ∼0.52 eV, was solely responsible for the persistent luminescence in the CaB2O4:Ce3+ phosphor. The other traps had a quasi-continuous distribution, with activation energies between 0.56 and 1.15 eV. The proposed persistent luminescence and the thermoluminescence mechanisms are elucidated using experimental parameters obtained from the optical and thermoluminescence results and the theoretically calculated electronic structure of the Ce3+ ion in CaB2O4. The lowest Ce3+ 5d1 level was found to be ∼0.97 eV below the conduction band, and the persistent luminescence/thermoluminescence emission was dominated by the radiative transitions between Ce3+ energy levels, 5d → 2F5/2,7/2.
Keywords: Rare earth luminescence, long persistence, photoluminescence, thermoluminescence, mechanism

Publ.-Id: 29367 - Permalink

Nanoscale modification of one-dimensional single-crystalline cuprous oxide
Das, P.; Raibhar, M. K.; Elliman, R. G.; Möller, W.; Facsko, S.; Chatterjee, S.;
In this work we report for the first time a method to modify the surface of Cu2O nanowires in a controllable way and physically weld them into a network form, which contributes to higherelectrical conductivity as well as a strong water-repelling nature. We have used state-of-the-art theoretical calculations to support our experimental observations. We demonstrate how varying the irradiation fluence can modulate the surface and decorate the nanowire with a uniformdistribution of Cu8O nanocrystals due to referential sputtering. While several well studied joining techniques are available for carbon and metal-based nanowires, the same information forceramic nanowires is scarce at present. The current study sheds light into this and a state-of-the art 3D simulation technique predicts most of the modifications including surface modulation, oxygen depletion and welding. The welded network shows higher electrical conductivity than the unwelded assembly. With Cu2O being of p-type the current ion beam joining technique shows a novel path for fabricating p-i-n junctions or solar cell devices through bottom-up approach. Furthermore, we have explored the response of this network to moisture. Our calculation based on density functional theory predicts the hydrophilic nature of individual copper oxide nanowires both before and after irradiation. However, the network shows a strong water-repelling nature, which has been explained quantitatively using the Cassie–Baxter model.
Keywords: copper oxide, superhydrophobic, ion irradiation, nanowire, welding

Publ.-Id: 29366 - Permalink

Ab initio path integral Monte Carlo approach to the static and dynamic density response of the uniform electron gas
Groth, S.; Dornheim, T.; Vorberger, J.;
In a recent Letter [T. Dornheim et al., Phys. Rev. Lett. 121, 255001 (2018)] we have presented ab initio results for the dynamic structure factor S(q,ω) of the uniform electron gas for conditions ranging from the warm dense matter regime to the strongly correlated electron liquid. This was achieved on the basis of exact path integral Monte Carlo data by stochastically sampling the dynamic local field correction G(q,ω). In this paper we introduce in detail this reconstruction method and provide several practical demonstrations. Moreover, we thoroughly investigate the associated imaginary-time density-density correlation function F(q,τ). The latter also gives us access to the static density-response function χ(q) and static local field correction G(q), which are compared to standard dielectric theories like the widespread random phase approximation. In addition, we study the high-frequency limit of G(q,ω) and provide extensive results for the dynamic structure factor for different densities and temperatures. Finally, we discuss the implications of our findings for warm dense matter research and the interpretation of experiments.
Keywords: electron gas, warm dense matter, response function, structure factor, local field correction, quantum Monte Carlo


Publ.-Id: 29365 - Permalink

Bakterien als Alleskönner
Lederer, F.;
Bakterien sind Lebewesen, die unser tägliches Leben ganz entscheidend prägen. Ob Käse, Sauerkraut oder Wein - viele Delikatessen werden für uns durch diese kleinen Alleskönner produziert. Obwohl Bakterien häufig als Krankheitserreger verschrien sind, sind viele von ihnen wichtige Unterstützer unserer Gesundheit - was wir oft erst dann merken, wenn sie weg sind. Eine gesunde Darmflora aus Millionen von Bakterien ist entscheidend für die Produktion und Aufnahme vieler Vitamine in unserem Körper und für unser körperliches Wohlbefinden.
Auch in der Forschung werden Bakterien mit ihren vielen Eigenschaften gerne eingesetzt. Am Helmholtz-Zentrum Dresden-Rossendorf studiert man unter anderem ihre Fähigkeiten, sich fehlende Metalle aus der Umgebung zu besorgen und nutzt diese mikrobiellen Komplexbildner zur Rohstoffrückgewinnung aus Industrieabwässern.
Der Vortrag wird Bakterien als Alleskönner aus verschiednen Perspektiven beleuchten.
Keywords: Bakterien
  • Lecture (others)
    Seniorenakademie, 11.4.2019, Dresden, Deutschland

Publ.-Id: 29356 - Permalink

Gezieltes selektives Herauslösen von Substanzen aus Roh- und Reststoffen mit biologisch basierten Aufbereitungstechnologien
Lederer, F.;
Gast-Vorlesung an der BTU Cottbus-Senftenberg in der Fakultät Umweltwissenschaften und Verfahrenstechnik im Modul "Stoffliche Nutzung nachwachsender Rohstoffe"
Keywords: Mikrobiologie, Phage Surface Display
  • Lecture (others)
    Stoffliche Nutzung nachwachsender Rohstoffe, 17.01.2019, Cottbus, Deutschland
  • Lecture (others)
    Vorlesung im Modul "Stoffliche Nutzung nachwachsender Rohstoffe", 17.01.2019, Cottbus, Deutschland

Publ.-Id: 29355 - Permalink

Ultrafast X-ray tomography raw-data of bubbly two-phase pipe flow around a ring shaped obstacle
Neumann, M.ORC; Hampel, U.ORC

For the investigation of bubbly two-phase flow, which should serve as a future benchmark experiment for CFD code validation, an experimental study has been conducted at the Transient Two-Phase Flow (TOPFLOW) facility at Helmholtz-Zentrum Dresden – Rossendorf (HZDR) using ultrafast electron beam X-ray tomography (UFXRAY). In this study, flow obstacles were installed into a pipe to create a generic three-dimensional flow field as an advanced test case for CFD codes. UFXRAY provide valueable data of the gas phase dynamics with high temporal and spatial resolution.

The provided data set contains tomography raw-data for the experimental series L30 that uses a ring shaped flow obstacle with a blockage ratio of 0.5. 

For visualization, the data might be opend with Fiji. Therefore choose Import->Raw... In the following window specify "Image type" as 16-bit Unsigned, "Width" as 288 pixels and "Height" as 500 pixels for 2x1000Hz measurement or 200 pixels for 2x2500Hz measurement. Make sure that "Little-endian byte order" is checked. A data set contains image frames of both scvanning planes in alternating order. Therefore, if only a single scanning plane is required, the offset and gap parameters need to be set to 288000 bytes for 2x1000Hz measurement or 115200 bytes for 2x2500Hz measurement.

Keywords: ultrafast X-ray computed tomography; bubbly two-phase flow; three-dimensional flow field; two-phase pipe flow
  • Reseach data in the HZDR data repository RODARE
    Publication date: 2019-06-18
    DOI: 10.14278/rodare.124
    License: CC-BY-4.0


Publ.-Id: 29354 - Permalink

Ultrafast X-ray tomography raw-data of bubbly two-phase pipe flow around a semi-circular obstacle
Neumann, M.ORC; Hampel, U.ORC

For the investigation of bubbly two-phase flow, which should serve as a future benchmark experiment for CFD code validation, an experimental study has been conducted at the Transient Two-Phase Flow (TOPFLOW) facility at Helmholtz-Zentrum Dresden – Rossendorf (HZDR) using ultrafast electron beam X-ray tomography (UFXRAY). In this study, flow obstacles were installed into a pipe to create a generic three-dimensional flow field as an advanced test case for CFD codes. UFXRAY provide valueable data of the gas phase dynamics with high temporal and spatial resolution.

The provided data set contains tomography raw-data for the experimental series L30 that uses a semi-circular flow obstacle with a blockage ratio of 0.5. 

For visualization, the data might be opend with Fiji. Therefore choose Import->Raw... In the following window specify "Image type" as 16-bit Unsigned, "Width" as 288 pixels and "Height" as 500 pixels for 2x1000Hz measurement or 200 pixels for 2x2500Hz measurement. Make sure that "Little-endian byte order" is checked. A data set contains image frames of both scvanning planes in alternating order. Therefore, if only a single scanning plane is required, the offset and gap parameters need to be set to 288000 bytes for 2x1000Hz measurement or 115200 bytes for 2x2500Hz measurement.

Keywords: ultrafast X-ray computed tomography; bubbly two-phase flow; three-dimensional flow field; two-phase pipe flow
  • Reseach data in the HZDR data repository RODARE
    Publication date: 2019-06-26
    DOI: 10.14278/rodare.122
    License: CC-BY-4.0


Publ.-Id: 29353 - Permalink

Scalable, Data Driven Plasma Simulations with PIConGPU
Huebl, A.ORC; Widera, R.ORC; Garten, M.ORC; Pausch, R.ORC; Steiniger, K.ORC; Bastrakov, S.ORC; Meyer, F.; Bastrakova, K.; Debus, A.ORC; Kluge, T.ORC; Ehrig, S.ORC; Werner, M.; Worpitz, B.; Matthes, A.ORC; Rudat, S.; Starke, S.ORC; Bussmann, M.ORC

PIConGPU is an open source, multi-platform particle-in-cell code scaling to the fastest supercomputers in the TOP500 list. We present the architecture, novel developments, and workflows that enable high-precision, fast turn-around computations on Exascale-machines. Furthermore, we present our strategies to handle extreme data flows from thousands of GPUs for analysis with in situ processing and open data formats (openPMD). PIConGPU is since recently furthermore natively controlled by a Python Jupyter interface and we research just-in-time kernel generation for C++ with our Cling-CUDA extensions.

Keywords: LPA; laser-plasma; particle-in-cell; HPC; manycore; GPU; simulation; interactive; big data
Related publications
Scalable, Data Driven Plasma Simulations with PIConGPU (Id 29350) is supplemented by this publication
  • Reseach data in the HZDR data repository RODARE
    Publication date: 2019-06-13
    DOI: 10.14278/rodare.130
    License: CC-BY-4.0


Publ.-Id: 29351 - Permalink

Scalable, Data Driven Plasma Simulations with PIConGPU
Huebl, A.ORC; Widera, R.ORC; Garten, M.ORC; Pausch, R.ORC; Steiniger, K.ORC; Bastrakov, S.ORC; Meyer, F.; Bastrakova, K.; Debus, A.ORC; Kluge, T.ORC; Ehrig, S.ORC; Werner, M.; Worpitz, B.; Matthes, A.ORC; Rudat, S.; Starke, S.ORC; Bussmann, M.ORC
PIConGPU is an open source, multi-platform particle-in-cell code scaling to the fastest supercomputers in the TOP500 list. We present the architecture, novel developments, and workflows that enable high-precision, fast turn-around computations on Exascale-machines. Furthermore, we present our strategies to handle extreme data flows from thousands of GPUs for analysis with in situ processing and open data formats (openPMD). PIConGPU is since recently furthermore natively controlled by a Python Jupyter interface and we research just-in-time kernel generation for C++ with our Cling-CUDA extensions.
Keywords: LPA, laser-plasma, particle-in-cell, HPC, manycore, GPU, simulation, interactive, big data
Related publications
Scalable, Data Driven Plasma Simulations with PIConGPU (Id 29351) is a supplement to this publication
  • Invited lecture (Conferences)
    Platform for Advanced Scientific Computing (PASC) Conference (PASC19), 12.-14.06.2019, Zürich, Schweiz
    DOI: 10.14278/rodare.131


Publ.-Id: 29350 - Permalink

Heavy ion irradiation damage in Zr2AlC MAX phase
Qarra, H. H.; Knowles, K. M.; Vickers, M. E.; Akhmadaliev, S.; Lambrinou, K.;
Zr2AlC MAX phase-based ceramic material with 33 wt% ZrC has been irradiated with 22 MeV Au7+ ions between room temperature and 600 °C, achieving a maximum nominal midrange dose of 3.5 displacements per atom. The response of the material to irradiation has been studied using scanning electron microscopy, transmission electron microscopy and X-ray diffraction. Under room temperature irradiation, the ions caused a partial amorphisation of the MAX phase. At high temperatures, irradiated Zr2AlC remained crystalline, but developed an increased density of dislocations and stacking faults in the (0001) basal planes. The irradiated material also exhibited a temperature-dependent microcracking phenomenon similar to that previously reported in other MAX phase materials.

Publ.-Id: 29346 - Permalink

Advanced characterization methods for electrical and sensoric components and devices at the micro and nanoscale
Sheremet, E.ORC; Meszmer, P.ORC; Blaudeck, T.ORC; Hartmann, S.; Wagner, C.ORC; Ma, B.; Hermann, S.; Wunderle, B.; Schulz, S. E.; Hietschold, M.; Rodriguez, R. D.; Zahn, D. R. T.
This feature article covers the nano-analysis methods for four key material characteristics: electrical and electronic properties, optical, stress and strain, and chemical composition. With the downsizing of the geometrical dimensions of electronic, optoelectronic, and electromechanical devices from the micro to the nanoscale at the one hand and the increase of functionality density at the other, the previous generation of micro-analysis methods is no longer sufficient. Therefore, the metrology of materials’ properties with nanoscale resolution has become prerequisite in materials research and development. The article shortly reviews the standard analysis methods and focuses on advanced methods with a nanoscale spatial resolution based on atomic force microscopy (AFM): current-sensing AFM (CSAFM), Kelvin probe force microscopy (KPFM), and hybrid optical techniques coupled with AFM including tip-enhanced Raman spectroscopy (TERS), photothermal-induced resonance (PTIR) characterization methods (nano-Vis, nano-IR), photo-induced force microscopy (PIFM) and photothermal microspectroscopy (PTMS). The simultaneous acquisition of multiple parameters (topography, charge and conductivity, stress and strain, chemical composition) at the nanoscale is a key for exploring new research on structure-property relationships of nanostructured materials such as carbon nanotubes (CNTs) and nano/microelectromechanical systems (N/MEMS). Advanced nanocharacterization techniques foster the design and development of new functional materials for flexible hybrid and smart applications.
Keywords: Scanning probe microscopy, Kelvin probe force microscopy, nanoanalysis, Raman spectroscopy, atomic force microscopy

Publ.-Id: 29345 - Permalink

Super-SIMS at HZDR - first steps: measurements on halogens
Rugel, G.; Renno, A. D.; Wiedenbeck, M.; Ziegenrücker, R.ORC
The integration of an ion source with very high spatial resolution with a tandem accelerator is a long-standing concept for improving analytical selectivity and sensitivity by orders of magnitude [1-3]. Translating this design concept to reality has its challenges [e.g. 4-6]. Supporting a strong focus on natural, metallic and mineral resources the Helmholtz Institute Freiberg for Resource Technology installed such a system at the Ion Beam Centre at HZDR. This so-called Super-SIMS will be at the core of a comprehensive pallet of micro-analytical methods devoted to the characterization of minerals and ores. Secondary ion beam from a CAMECA IMS 7f-auto are injected into the pre-existing 6MV Dresden Accelerator Mass Spectrometry facility [7,8], which quantitatively eliminates isobaric molecular species from the ion beam.
Our SIMS component can function as either a stand-alone device or can be used to inject the negatively charged secondary ions at energies of up to 40 keV (to match the acceptance conditions) into the accelerator.
We will present the current status of this initiative and will report first results from halogen determinations (F – I) in sphalerite and galena. These data demonstrate a systematic and significant change in the counting rates of all halogens in mineralogically clearly distinguishable areas of both minerals. Furthermore first attempts on quantification with reference materials are given in [8].

[1] K. Purser et al. Surface and Interface Analysis 1(1), 1979, 12.
[2] J. M. Anthony, D. J. Donahue, A. J. T. Jull, MRS Proceedings 69 (1986) 311-316.
[3] S. Matteson, Mass Spectrom. Rev., 27 (2008) 470.
[4] Ender et al. NIMB 123 (1997) 575.
[5] C. Maden, PhD thesis, ETH Zurich 2003.
[6] A. J. Fahey et al. Analytical Chemistry 88(14), 2016, 7145.
[7] Sh. Akhmadaliev et al., NIMB 294 (2013) 5. [8] G. Rugel et al. NIMB 370 (2016) 94.
[8] R. Ziegenrücker et al., this conference.
Keywords: SIMS, Super-SIMS, AMS, accelerator, Beschleuniger, Flur, Flourine, Sphalerit, sphalerite
  • Poster
    Ion Beam Physics Workshop 2019, 24.-26.06.2019, Dresden, Deutschland

Publ.-Id: 29342 - Permalink

Continuous Documentation for Users, Developers and Maintainers
Frust, T.ORC
This talk covers the often neglected and “hated” aspect of software documentation that is indispensable in a sustainable research software development process. A good, up-to-date and easily accessible software documentation lays the foundation for broader usage and collaboration. Software documentation usually covers three different components: user documentation, instructions how to modify and contribute to the software and a low-level API documentation. When starting developing a new research software, the documentation should be considered from the very beginning. Maintaining an up-to-date software documentation with good coverage in an exascale ready scientific software stack is only achievable, if the contribution process clearly includes a check for documentation adding or updates. This check can only be automated partially and usually requires a manual review process. All contributions must be made with the understanding, that documentation is a key aspect of any contribution. Things get never cleaned up later. Recurrent tasks should be automated wherever possible to reduce the impact of manual errors, e.g. the deployment of software documentation. This talk provides a set of best practices for software documentation in science combined with concrete examples from real-world scientific software solutions.
Keywords: Documentation; Software; Best Practices; CI; CD; Continuous Integration; API
  • Open Access LogoInvited lecture (Conferences)
    Platform for Advanced Scientific Computing (PASC) Conference 2019, 12.-14.06.2019, Zürich, Schweiz
    DOI: 10.5281/zenodo.3247324

Publ.-Id: 29338 - Permalink

Entwicklung induktiver Strömungs- und Füllstandssensoren für flüssige Metalle
Krauter, N.;
In dieser Arbeit werden die Weiterentwicklung bestehender und die Entwicklung neuer Sensoren für die induktive Strömungs- und Füllstandsmessung in flüssigen Metallen sowie die zugehörigen Simulations- und Messergebnisse vorgestellt: Dabei handelt es sich um die Entwicklung und Charakterisierung eines miniaturisierten Eddy Current Flow Meters, das z.B. als Bestandteil der Sicherheitstechnik in flüssigmetallgekühlten Reaktoren zur Überwachung der Kühlmittelströmung bei hohen Umgebungstemperaturen eingesetzt werden kann. Außerdem wird das im Rahmen dieser Arbeit entwickelte Immersed Transient Eddy Current Flow Meter vorgestellt, welches eine direkte und kalibrierungsfreie Fließgeschwindigkeitsmessung ermöglicht und damit einen entscheidenden Vorteil gegenüber herkömmlichen induktiven Strömungssensoren besitzt. Anschließend werden neue Konzepte und ein Sensor für die Füllstandsüberwachung bei industriellen Prozessen, hier am Beispiel der Aluminium-Elektrolyse bei Temperaturen bis zu 1000 °C und der Titanherstellung vorgestellt.
Keywords: Induktive Messverfahren, Fließgeschwindigkeitsmessung, Füllstandsmessung
  • Doctoral thesis
    TUDpress, 2019
    Mentor: Prof. Dr. Uwe Hampel und Dr. Frank Stefani
    248 Seiten

Publ.-Id: 29336 - Permalink

Local inductive flow measurements
Krauter, N.; Stefani, F.;
An overview of current research on inductive local flow rate measurement techniques in liquid metals at the HZDR.
Keywords: Inductive Flow Measurements, Eddy Current Flow Meter, Immersed Transient Eddy Current Flow Meter
  • Lecture (Conference)
    ESFR-SMART European Workshop on Instrumentation for the Safety of Liquid Metal Facilities, 10.-12.04.2019, Dresden, Deutschland

Publ.-Id: 29335 - Permalink

Inductive Level Sensors
Krauter, N.; Stefani, F.; Zürner, T.; Wondrak, T.; Ratajczak, M.;
An overview of current research on inductive level measurement techniques in liquid metals at the HZDR.
Keywords: Eddy Current Level Sensor, Free Surface Detection, Look-Up-Table Method
  • Lecture (Conference)
    ESFR-SMART European Workshop on Instrumentation for the Safety of Liquid Metal Facilities, 10.-12.04.2019, Dresden, Deutschland

Publ.-Id: 29334 - Permalink

Simultaneous determination of flow velocity and electrical conductivity of a liquid metal using an eddy current flow meter in combination with a look-up-table method
Krauter, N.; Stefani, F.;
Eddy Current Flow Meters (ECFM) are inductive sensors that are commonly used to measure the local flow rate or flow velocity of liquid metals in the vicinity of the sensor. One disadvantage of the ECFM is, that the measured voltage signals depend on the magnetic Reynolds number i.e. they are not only depending on the flow velocity but also on the electrical conductivity of the liquid metal. For applications where the temperature (and therefore also the electrical conductivity) is fluctuating significantly, the ECFM has to be calibrated in order to be able to distinguish between the influence of the flow velocity and the temperature on the measured signals. In this paper we present a method that allows the simultaneous measurement of electrical conductivity and flow velocity by using a so called Look-Up-Table method. When using this method, there is no need to calibrate the ECFM.
Keywords: Eddy current, inductive flow measurement, look-up-table
  • Contribution to proceedings
    11th Pamir International Conference Fundamental and Applied MHD, 01.-05.07.2019, Reims, Frankreich
  • Lecture (Conference)
    11th Pamir International Conference Fundamental and Applied MHD, 01.-05.07.2019, Reims, Frankreich

Publ.-Id: 29333 - Permalink

I-BEAT: Ultrasonic method for online measurement of the energy distribution of a single ion bunch
Haffa, D.; Yang, R.; Bin, J.; Lehrack, S.; Brack, F.-E.; Ding, H.; Englbrecht, F.; Gao, Y.; Gaus, L.; Gebhard, J.; Gilljohann, M.; Götzfried, J.; Hartmann, J.; Herr, S.; Hilz, P.; Kraft, S.; Kreuzer, C.; Kroll, F.; Lindner, F. H.; Metzkes-Ng, J.; Ostermayr, T. M.; Ridente, E.; Rösch, T. F.; Schilling, G.; Schlenvoigt, H.-P.; Speicher, M.; Taray, D.; Würl, M.; Zeil, K.; Schramm, U.ORC; Karsch, S.; Parodi, K.; Bolton, P.; Schreiber, J.; Assmann, W.
the shape of a wave carries all information about the spatial and temporal structure of its source, given that the medium and its properties are known. Most modern imaging methods seek to utilize this nature of waves originating from Huygens’ principle. We discuss the retrieval of the complete kinetic energy distribution from the acoustic trace that is recorded when a short ion bunch deposits its energy in water. this novel method, which we refer to as Ion-Bunch energy Acoustic tracing (I-BeAt), is a refinement of the ionoacoustic approach. With its capability of completely monitoring a single, focused proton bunch with prompt readout and high repetition rate, I-BeAt is a promising approach to meet future requirements of experiments and applications in the field of laser-based ion acceleration. We demonstrate its functionality at two laser-driven ion sources for quantitative online determination of the kinetic energy distribution in the focus of single proton bunches
Keywords: laser ion acceleration, ion spectrometer


Publ.-Id: 29332 - Permalink

Direct Observation of Plasma Waves and Dynamics Induced by Laser-Accelerated Electron Beams
Gilljohann, M. F.; Ding, H.; Döpp, A.; Götzfried, J.; Schindler, S.; Schilling, G.; Corde, S.; Debus, A.; Heinemann, T.; Hidding, B.; Hooker, S. M.; Irman, A.; Kononenko, O.; Kurz, T.; Martinez De La Ossa, A.; Schramm, U.ORC; Karsch, S.
Plasma wakefield acceleration (PWFA) is a novel acceleration technique with promising prospects for both particle colliders and light sources. However, PWFA research has so far been limited to a few large-scale accelerator facilities worldwide. Here, we present first results on plasma wakefield generation using electron beams accelerated with a 100-TW-class Ti:sapphire laser. Because of their ultrashort duration and high charge density, the laser-accelerated electron bunches are suitable to drive plasma waves at electron densities in the order of 1019  cm−3. We capture the beam-induced plasma dynamics with femtosecond resolution using few-cycle optical probing and, in addition to the plasma wave itself, we observe a distinctive transverse ion motion in its trail. This previously unobserved phenomenon can be explained by the ponderomotive force of the plasma wave acting on the ions, resulting in a modulation of the plasma density over many picoseconds. Because of the scaling laws of plasma wakefield generation, results obtained at high plasma density using high-current laser-accelerated electron beams can be readily scaled to low-density systems. Laser-driven PWFA experiments can thus act as miniature models for their larger, conventional counterparts. Furthermore, our results pave the way towards a novel generation of laser-driven PWFA, which can potentially provide ultralow emittance beams within a compact setup.
Keywords: laser wakefield, plasma wakefield electron acceleration, high power laser, advanced accelerator


Publ.-Id: 29331 - Permalink

A new method for the production of CeO2-base nanograined high capacity absorbent
Bonani, W.; Walter, O.; Cologna, M.; Prieur, D.; Beck, A.; Vitova, T.; Martin, P.; Störmer, H.; Popa, K.;
Due to the broad range of applications (e.g.: catalyst, polishing agents, in fuel cells, pollutant adsorbed, in medicine), ceria is one of the most engineered oxides at nano- and micro-scale. The present research demonstrates highly reactive, nearly mono-dispersed metal oxides NPs with very large specific surface area (>300 m /g). The size of the NPs can be tailored by controlling the temperature and the pressure of the process. This research project explores applications of high quality CeO nanomaterials towards safe management of liquid radioactive wastes contributing to the environmental protection, resources, energy consumption optimisation, and circular economy.
  • Poster
    Nano Today Conference, 17.-21.06.2019, Lisbon, Portugal

Publ.-Id: 29330 - Permalink

How do actinyls interact with hyperphosphorylated yolk protein Phosvitin ?
Kumar, S.; Creff, G.; Hennig, C.; Rossberg, A.; Steudtner, R.; Raff, J.; Vidaud, C.; Oberhaensli, F. R.; Bottein, Y.; Den Auwer, C.;
We carried out a multi-techniques spectroscopic investigation to reveal the coordination geometry of actinyl ions (U(VI), Np(V)) in speciation with phosvitin protein. Like other protein molecules, phosvitin has carboxylic, phosphoryl and amide functional groups, but it has clustered serine residues and all the serine residues are phosphorylated to make it a hyperphosphorylated protein. IR spectroscopic study revealed phosphoryl groups as the main functional group interacting with uranyl ions. This was confirmed in the U(VI)-phosvitin fluorescence spectroscopic investigation and Np(V)-phosvitin UV-visible studies. Further, the existence of U(VI)-phosvitin system in a single speciation was found by the analysis of uranyl ion fluorescence decay data. Interestingly, X-ray absorption fine structure spectroscopic data for U/Np LIII edge revealed small contribution of bidentate binding present along with predominantly monodentate binding of phosphoryl groups in speciation of Uranyl ions with phosvitin protein. Signature of only bidentate binding was found in speciation of Np(V)-phosvitin system. In view of (de)phosphorylation as an important step of functional expression of various human body proteins, this study adds significant details to the molecular description of the toxicity of actinyl ions in biosphere.

Publ.-Id: 29329 - Permalink

Instant kit preparation of 68Ga-radiopharmaceuticals via the hybrid chelator DATA: clinical translation of [68Ga]Ga-DATA-TOC
Sinnes, J. P.; Nagel, J.; Waldron, B. P.; Maina, T.; Nock, B. A.; Bergmann, R. K.; Ullrich, M.; Pietzsch, J.ORC; Bachmann, M.; Baum, P. B.; Rösch, F.
The widespread use of 68Ga for positron emission tomography (PET) relies on the development of radiopharmaceutical precursors that can be radiolabelled and dispensed in a simple, quick, and convenient manner. The DATA (6-amino-1,4-diazapine-triacetate) scaffold represents a novel hybrid chelator architecture possessing both cyclic and acyclic character that may allow for facile access to 68Ga-labelled tracers in the clinic. We report the first bifunctional DATA chelator conjugated to [Tyr3]octreotide (TOC), a somatostatin subtype 2 receptor (SST2)-targeting vector for imaging and functional characterisation of SSTR2 expressing tumours.

The radiopharmaceutical precursor, DATA-TOC, was synthesised as previously described and used to complex natGa(III) and 68Ga(III). Competition binding assays of [natGa]Ga-DATA-TOC or [natGa]Ga-DOTA-TOC against [125I-Tyr25]LTT-SS28 were conducted in membranes of HEK293 cells transfected to stably express one of the hSST2,3,5 receptor subtypes (HEK293-hSST2/3/5 cells). First in vivo studies were performed in female NMRI-nude mice bearing SST2-positive mouse phaeochromocytoma mCherry (MPC-mCherry) tumours to compare the in vivo SST2-specific tumour-targeting of [68Ga]Ga-DATA-TOC and its overall pharmacokinetics versus the [68Ga]Ga-DOTA-TOC reference. A direct comparison of [68Ga]Ga-DATA-TOC with the well-established PET radiotracer [68Ga]Ga-DOTA-TOC was additionally performed in a 46-year-old male patient with a well-differentiated NET (neuroendocrine tumour), representing the first in human administration of [68Ga]Ga-DATA-TOC.

DATA-TOC was labelled with 68Ga with a radiolabelling efficiency of > 95% in less than 10 min at ambient temperature. A molar activity up to 35 MBq/nmol was achieved. The hSST2-affinities of [natGa]Ga-DATA-TOC and [natGa]Ga-DOTA-TOC were found similar with only sub-nanomolar differences in the respective IC50 values. In mice, [68Ga]Ga-DATA-TOC was able to visualise the tumour lesions, showing standardised uptake values (SUVs) similar to [68Ga]Ga-DOTA-TOC. Direct comparison of the two PET tracers in a NET patient revealed very similar tumour uptake for the two 68Ga-radiotracers, but with a higher tumour-to-liver contrast for [68Ga]Ga-DATA-TOC.

[68Ga]Ga-DATA-TOC was prepared, to a quality appropriate for in vivo use, following a highly efficient kit type process. Furthermore, the novel radiopharmaceutical was comparable or better than [68Ga]Ga-DOTA-TOC in all preclinical tests, achieving a higher tumour-to-liver contrast in a NET-patient. The results illustrate the potential of the DATA-chelator to facilitate the access to and preparation of 68Ga-radiotracers in a routine clinical radiopharmacy setting.
Keywords: DATA-TOC; DOTA-TOC; Gallium-68; Molecular imaging; NET; PET-CT; Somatostatin receptor

Publ.-Id: 29328 - Permalink

High-field magnetoresistance of graphite revised
Barzola-Quiquia, J.; Esquinazi, P. D.; Precker, C. E.; Stiller, M.; Zoraghi, M.; Förster, T.; Herrmannsdörfer, T.; Coniglio, W. A.;
A detailed magnetoresistance (MR) study of bulk and microflake samples of highly oriented pyrolytic graphite in a broad temperature 240 ≳ T ≳ 1 K and magnetic field μ0H ≼ 62 T range, reveals the existence of three independent phenomena, the contributions of which are observed at different temperatures and fields. The identification of the three phenomena was possible by studying the MR of samples with thickness of 25 μm to 23 nm. At temperatures T ≳ 100 K the MR is mainly given by the semiconducting stacking order regions. At lower temperatures the contribution of the internal interfaces of graphite to its MR is clearly observable. These interfaces are the origin of the commonly observed electronic phase transitions at fields 35 ≲ μ0H ≲ 55 T at T ≲ 10 K as well as a background MR in the whole field range that resembles the MR measured in granular superconductors.

Publ.-Id: 29327 - Permalink

Extremely high conductivity observed in the triple point topological metal MoP
Kumar, N.; Sun, Y.; Nicklas, M.; Watzmann, S. J.; Young, O.; Leermakers, I.; Hornung, J.; Klotz, J.; Gooth, J.; Manna, K.; Süß, V.; Guin, S. N.; Förster, T.; Schmidt, M.; Muechler, L.; Yan, B.; Werner, P.; Schnelle, W.; Zeitler, U.; Wosnitza, J.; Parkin, S. S. P.; Felser, C.; Shekhar, C.;
Weyl and Dirac fermions have created much attention in condensed matter physics and materials science. Recently, several additional distinct types of fermions have been predicted. Here, we report ultra-high electrical conductivity in MoP at low temperature, which has recently been established as a triple point fermion material. We show that the electrical resistivity is 6 nΩ cm at 2 K with a large mean free path of 11 microns. de Haas-van Alphen oscillations reveal spin splitting of the Fermi surfaces. In contrast to noble metals with similar conductivity and number of carriers, the magnetoresistance in MoP does not saturate up to 9 T at 2 K. Interestingly, the momentum relaxing time of the electrons is found to be more than 15 times larger than the quantum coherence time. This difference between the scattering scales shows that momentum conserving scattering dominates in MoP at low temperatures.

Publ.-Id: 29325 - Permalink

Ultrafast Response of Photoexcited Carriers in Transition Metal Oxides under High Pressure
Braun, J. M.;
In this work, optical pump – near-infrared probe and near-infrared pump – mid-infrared probe spectroscopy are used for the investigation of pressure-induced insulator-tometal transitions in transition metal oxide compounds. The materials under study are a-Fe₂O₃, also known as hematite, and VO₂. Both materials undergo pressureinduced metallization. However, the physical mechanisms of this phase transition are very different for these systems and have not been fully understood up to now. Using ultrafast pump-probe spectroscopy we obtain an insight into the evolution of the band structure and electron dynamics across the insulator-to-metal transition.
In the case of VO₂, our near-infrared pump – mid-infrared probe experiments reveal a non-vanishing pumping threshold for photo-induced metallization even at our highest pressures around 20 GPa. This demonstrates the existence of localized charge carriers and the corresponding persistence of a band gap. Besides the threshold behaviour for photo-induced metallization, the carrier relaxation time scale, and the linear reflectivity and transmissivity have been studied under pressure increase. An anomaly in the threshold behaviour as well as the linear reflectivity and transmissivity at a critical pressure around 7 GPa indicates band gap filling under pressure. This is further supported by results obtained under decompression, where the changes of the linear reflectivity turned out to be almost fully reversible. The observations on VO₂ are highly reproducible and can be explained in terms of a pressure-induced bandwidth-driven insulator-to-metal transition.
Fe₂O₃ has been studied via optical pump – near-infrared probe spectroscopy up to pressures of 60 GPa. In the pressure range up to 40 GPa, the changes of the response can be explained by photo-induced absorption and bleaching. The pressure-dependent study of the relaxation dynamics allows to identify cooling of the electron system as origin of the picosecond relaxation process. A sharp anomaly found in the response of Fe₂O₃ at 40 GPa indicates a strong rearrangement of the electronic band structure which could be explained by an insulator-to-metal phase transition induced by pumping.
The successful demonstration of pump-probe experiments in diamond anvil cells using pulses from optical to mid-infrared wavelengths and reaching pressures of several tens of GPa is a good basis for further experimental high-pressure studies. Our results obtained on VO₂ and Fe₂O₃ can serve as a benchmark for the development of advanced material models.
Keywords: metal-insulator transition; high-pressure; ultrafast spectroscopy; correlated oxides
  • Open Access LogoWissenschaftlich-Technische Berichte / Helmholtz-Zentrum Dresden-Rossendorf; HZDR-101 2019


Publ.-Id: 29324 - Permalink

Cytocompatible, Injectable, and Electroconductive Soft Adhesives with Hybrid Covalent/Noncovalent Dynamic Network
Xu, Y.; Patsis, P. A.; Hauser, S.; Voigt, D.; Rothe, R.; Günther, M.; Cui, M.; Yang, X.; Wieduwild, R.; Eckert, K.; Neinhuis, C.; Akbar, T. F.; Minev, I. R.; Pietzsch, J.ORC; Zhang, J.
Synthetic conductive biopolymers have gained increasing interest in tissue engineering, as they can provide a chemically defined electroconductive and biomimetic microenvironment for cells. In addition to low cytotoxicity and high biocompatibility, injectability and adhesiveness are important for many biomedical applications but have proven to be very challenging. Recent results show that fascinating material properties can be realized with a bioinspired hybrid network, especially through the synergy between irreversible covalent crosslinking and reversible noncovalent self-assembly.
Herein, a polysaccharide-based conductive hydrogel crosslinked through noncovalent and reversible covalent reactions is reported. The hybrid material exhibits rheological properties associated with dynamic networks such as self-healing and stress relaxation. Moreover, through fine-tuning the network dynamics by varying covalent/noncovalent crosslinking content and incorporating electroconductive polymers, the resulting materials exhibit electroconductivity and reliable adhesive strength, at a similar range to that of clinically used fibrin glue. The conductive soft adhesives exhibit high cytocompatibility in 2D/3D cell cultures and can promote myogenic differentiation of myoblast cells. The heparin-containing electroconductive adhesive shows high biocompatibility in immunocompetent mice, both for topical application and as injectable materials. The materials could have utilities in many biomedical applications, especially in the area of cardiovascular diseases and wound dressing.
Keywords: 3D cell culture, adhesion, biocompatibility, PEDOT, small animal magnetic resonance imaging

Publ.-Id: 29323 - Permalink

Exciton localization in MoSe₂ monolayer induced by adsorbed gas molecules
Venanzi, T.; Arora, H.; Erbe, A.; Pashkin, A.; Winnerl, S.; Helm, M.; Schneider, H.;
Lattice defects and dielectric environment play a crucial role for 2D materials. Gas molecules can get physisorbed easily on the surface through van der Waals forces and can modify dramatically the electronic and optical properties. In this work we investigate the impact of the physisorbed gas molecules on the optical properties of MoSe₂ monolayers by means of low-temperature photoluminescence (PL). More specifically we focus on the physics of excitons localized by gas molecules. The associated PL peak is observed to show a systematic and large red-shift with temperature and a blue-shift with laser irradiation. Both energy shifts are explained in terms of thermal instability of the localization in combination with hopping effects. Finally a model is presented which can reproduce the experimental data with excellent agreement.
Keywords: MoSe2, photoluminescence, localized excitons, TMD, physisorption


  • Secondary publication expected

Publ.-Id: 29321 - Permalink

XAFS Spectroscopy Study of Microstructure and Electronic Structure of Heterosystems Containing Si/GeMn Quantum Dots
Erenburg, S. B.; Trubina, S. V.; Zvereva, A.; Zinoviev, A.; Katsyuba, V.; Dvurechenskii, V.; Kvashnina, K. O.; Voelskow, M.;
Using X-ray absorption near edge structure spectroscopy, extended X-ray absorption fine structure spectroscopy, atomic force microscopy, and Rutherford backscattering spectroscopy, the features of the microstructure and elemental composition of Si/GeMn magnetic systems obtained by molecular beam epitaxy and containing quantum dots are studied. Intense mixing of Ge and Si atoms is found in all samples. The degree of mixing (diffusion) correlates with the conditions of synthesis of Si/GeMn samples. For these systems, direct contacts of germanium atoms with manganese atoms are characterized and the presence of interstitial manganese with tetrahedral coordination and substitution of manganese for germanium and silicon in the lattice sites is found. The presence of stoichiometric phases Ge8Mn11, Ge3Mn5 is not detected. The correlations of the Ge, Si, and Mn coordination numbers in the Ge environment are determined both with the Mn flux value (evaporator temperature) and with the temperature at which quantum dots are grown, as well as with other synthesis conditions. The manganese concentration in the samples is determined.


Publ.-Id: 29320 - Permalink

Viscosity measurements in pulsed magnetic fields by using a quartz-crystal microbalance
Nomura, T.; Zherlitsyn, S.; Kohama, Y.; Wosnitza, J.;
Viscosity measurements in combination with pulsed magnetic fields are developed by use of a quartz-crystal microbalance (QCM). When the QCM is immersed in liquid, the resonant frequency, f0, and the quality factor, Q, of the QCM change depending on (pn)0.5, where p is the mass density and n the viscosity. During the magnetic-field pulse, f0 and Q of the QCM are simultaneously measured by a ringdown technique. The typical resolution of (pn)>sup>0.5 is 0.5%. As a benchmark, the viscosity of liquid oxygen is measured up to 55 T.


  • Secondary publication expected

Publ.-Id: 29319 - Permalink

Spin Textures as Sources for Magnons with Short Wavelengths and 3D Mode Profiles
Sluka, V.; Wintz, S.;
In this chapter, we will give an overview of contemporary methods for spin-wave excitation and propagation. We will focus on the exploitation of spin textures for the generation and propagation of spin waves with very short wavelengths as well as on the 3D nature of such excited waves.
Keywords: spin waves, excitation, 3D
  • Book chapter
    Gianluca Gubbiotti: Three-Dimensional Magnonics, Singapur: Jenny Stanford Publishing, 2019, 9789814800730

Publ.-Id: 29318 - Permalink

A model of a tidally synchronized solar dynamo
Stefani, F.; Giesecke, A.; Weier, T.;
We discuss a solar dynamo model of Tayler–Spruit type whose Omega-effect is conventionally produced by a solar-like differential rotation but whose alpha-effect is assumed to be periodically modulated by planetary tidal forcing. This resonance-like effect has its rationale in the tendency of the current-driven Tayler instability to undergo intrinsic helicity oscillations which, in turn, can be synchronized by periodic tidal perturbations. Specifically, we focus on the 11.07-years alignment periodicity of the tidally dominant planets Venus, Earth, and Jupiter, whose persistent synchronization with the solar dynamo is briefly touched upon. The typically emerging dynamo modes are dipolar fields, oscillating with a 22.14-years period or pulsating with a 11.07-years period, but also quadrupolar fields with corresponding periodicities. In the absence of any constant part of alpha, we prove the sub-critical nature of this Tayler–Spruit type dynamo. The resulting amplitude of the alpha oscillation that is required for dynamo action turns out to lie in the order of 1 m/s, which seems not implausible for the Sun. When starting with a more classical, non-periodic part of alpha, even less of the oscillatory alpha part is needed to synchronize the entire dynamo. Typically, the dipole solutions show butterfly diagrams, although their shapes are not convincing yet. Phase coherent transitions between dipoles and quadrupoles, which are reminiscent of the observed behavior during the Maunder minimum, can easily be triggered by long-term variations of dynamo parameters, but may also occur spontaneously even for fixed parameters. Further interesting features of the model are the typical second intensity peak and the intermittent appearance of reversed helicities in both hemispheres.


  • Secondary publication expected from 22.05.2020

Publ.-Id: 29317 - Permalink

Micro-scale isotopic variability of low-temperature pyrite in fractured crystalline bedrock ― A large Fe isotope fractionation between Fe(II)aq/pyrite and absence of Fe-S isotope co-variation
Yu, C.; Drake, H.; Lopez-Fernandez, M.; Whitehouse, M.; Dopson, M.; Åström, M. E.;
This study assessed Fe-isotope ratio (56Fe/54Fe, expressed as δ56Fe relative to the IRMM-014 standard) variability and controls in pyrite that has among the largest reported S-isotope variability (maximum δ34S: 140‰). The pyrite occurs as fine-grained secondary crystals in fractures throughout the upper kilometer of granitoids of the Baltic Shield, and was analyzed here for δ56Fe by in situ secondary ion mass spectrometry (SIMS). Part of these pyrite crystals were picked from borehole instrumentation at depths of >400 m below sea level (m.b.s.l.), and thus are modern (known to have formed within 17 years) and can be compared with the δ56Fe of the source dissolved ferrous iron. The δ56Fe values of the modern pyrite crystals (−1.81‰ to +2.29‰) varied to a much greater extent than those of the groundwaters from which they formed (−0.48‰ to +0.13‰), providing strong field evidence for a large Fe isotope fractionation during the conversion of Fe(II)aq to FeS and ultimately to pyrite. Enrichment of 56Fe in pyrite relative to the groundwater was explained by equilibrium Fe(II)aq-FeS isotope fractionation, whereas depletion of 56Fe in pyrite relative to the groundwater was mainly the result of sulfidization of magnetite and kinetic isotopic fractionation during partial transformation of microsized FeS to pyrite. In many pyrite crystals, there is an increase in δ34S from crystal center to rim reflecting Rayleigh distillation processes (reservoir effects) caused by the development of closed-system conditions in the micro-environment near the growing crystals. A corresponding center-to-rim feature was not observed for the δ56Fe values. It is therefore unlikely that the groundwater near the growing pyrite crystals became progressively enriched in the heavy Fe isotope, in contrast to what has been found for the sulfur in sulfate. Other pyrite crystals formed following bacterial sulfate reduction in the time period of mid-Mesozoicum to Quaternary, had an almost identical Fe-isotope variability (total range: −1.50‰ to +2.76‰), frequency-distribution pattern, and relationship with δ34S as the recent pyrite formed on the borehole instrumentation. These features suggest that fundamental processes are operating and governing the Fe-isotope composition of pyrite crystals formed in fractured crystalline bedrock over large time scales.
Keywords: Pyrite Iron isotopes Equilibrium Fe-isotope fractionation Magnetite sulfidization Partial pyritization Fractured crystalline bedrock


  • Secondary publication expected from 28.05.2020

Publ.-Id: 29315 - Permalink

Horizon-2020 ESFR-SMART project on SFR safety: status after first 15 months
Mikityuk, K.; Girardi, E.; Krepel, J.; Bubelis, E.; Fridman, E.; Rineiski, A.; Girault, N.; Payot, F.; Buligins, L.; Gerbeth, G.; Chauvin, N.; Latge, C.; Guidez, J.;
Devoted to the Generation-IV European Sodium Fast Reactor safety, the Horizon-2020 ESFR-SMART project was launched in September 2017. Selected results and milestones achieved during the first fifteen months of the project are briefly reviewed in the paper, including 1)proposal of new safety measures for ESFR; 2)evaluation of ESFR core performance; 3) benchmarking of codes; 4) experimental programs; and 5) education and training.
  • Contribution to proceedings
    27th International Conference on Nuclear Engineering - ICONE27, 19.-24.05.2019, Ibaraki, Japan

Publ.-Id: 29314 - Permalink

Benchmarking KENO-VI against MCNP/Serpent using a simplified SFR pin cell problem
Fridman, E.; Jiménez-Carrascosa, A.; García-Herranz, N.; Alvarez-Velarde, F.; Romojaro, P.; Bostelmann, F.;
  • Lecture (Conference)
    OECD/NEA UAM Workshop 2019, 13.-17.05.2019, Oak Ridge National Laboratory, USA

Publ.-Id: 29313 - Permalink

Initial solution of the SFR-UAM Exercises I-1 and I-2 with Serpent
Fridman, E.;
Initial solution of the SFR-UAM Exercises I-1 and I-2 with Serpent
  • Lecture (Conference)
    OECD/NEA UAM Workshop 2019, 13.-17.05.2019, Oak Ridge National Laboratory, USA

Publ.-Id: 29312 - Permalink

About the impact of the Unresolved Resonance Region in Monte Carlo simulations of Sodium Fast Reactors
Jiménez-Carrascosa, A.; Fridman, E.ORC; García-Herranz, N.; Alvarez-Velarde, F.; Romojaro, P.; Bostelmann, F.
In the last few years, and within the framework of different European projects, KENO-VI code from SCALE system has been employed to perform detailed continuous-energy Monte Carlo transport calculations for advanced fast reactors. The core characterization of both the sodium-cooled ASTRID and the lead-cooled ALFRED reactors was performed during the FP7 cross-cutting ESNII+ project; more recently, core calculations for the sodium-cooled Superphénix reactor and the improved European Sodium Fast Reactor design were performed within the HORIZON2020 ESFR-SMART project. In all cases, the effective multiplication factor predicted by KENO-VI was systematically higher (around 400-500 pcm) than the values computed by MCNP and Serpent Monte Carlo codes, using the same nuclear data library.

In order to provide insight into the origin of the observed discrepancies, a simplified 2D MOX-fueled SFR pin-cell benchmark has been launched. The multiplication factor, as well as 1-group and VITAMINJ 175-group cross-sections computed by KENO-VI, Serpent and MCNP codes employing ENDF/B-VII.1 data library, have been compared.

Significant differences between KENO-VI and the other codes have been found in the unresolved resonance regions of 239Pu and 241Pu capture and production cross sections, while negligible differences appeared outside those energy ranges. On the other hand, calculations without using probability tables have shown very good agreement. Quantita-tive comparison is presented and analyzed, along with a discussion of the impact of the probability-table treatment in the three codes for MOX-fueled systems with typical SFR spectrum.
Keywords: Unresolved Resonance Region, Probability Tables, Monte Carlo simulations of SFR
  • Contribution to proceedings
    ICAPP 2019 – International Congress on Advances in Nuclear Power Plants, 12.-15.05.2019, Juan-les-pins, France
    Proceedings of ICAPP 2019

Publ.-Id: 29311 - Permalink

In-house reference materials for the determination of low titanium concentration in SiO2 by secondary ion mass spectrometry
Ziegenrücker, R.ORC; Belokonov, G.; Böttger, R.; Couffignal, F.; Munnik, F.; Renno, A. D.; Wiedenbeck, M.; Wu, H. S.
Secondary ion mass spectrometry (SIMS) is routinely used for geochemical and mineralogical applications, but quantification is still the major challenge of this method. Each analysed matrix needs its own matrix-matched reference material (RM). However, the list of available reference materials is short compared to the needs.

One approach for the production of suitable RMs is the use of ion implantation to introduce a known amount of an isotope into a matrix-matched material. This is widely used for SIMS applications in materials science, but rarely for geochemical problems. Bumett et al. (2014) [1] demonstrated the principal appropriateness and ways to calibrate nominal implant fluence. We choose the more elaborate way of implanting a box profile to allow an effectivly homogeneous distribution of the respective isotope in all three dimensions.

Silicon dioxide SiO2, a “simple” mineralogical and chemical system, can record scientificly important data e.g. the Ti-in-quartz geothermometer [2, 3]. 47Ti respectively 48Ti were implanted into synthetic ultra-high purity silica glass. Box profiles with concentrations between 10 and 1000 ppm and a maximum depth of homogeneous 47/48Ti distribution between 200 and 500 nm were produced at the Ion Beam Center in Dresden-Rossendorf. Single implantation steps with different ion-energies and –doses were simulated with the SRIM (Stopping and Range of Ions in Matter) software [4] and optimized to the target concentrations, implantation-depths and technological limitations of the implanter.

Several different implanted test-samples were characterized by means of SIMS, atomic force microscopy (AFM) and other analytical techniques. These showed that Ti is homogeneously distributed in the glass structure within ± 5% uncertainty in all 3 dimensions, while the surface-roughness remains suitable for SIMS depth profiling.

Such reference materials are also very promising for the quantification of Super-SIMS measurements [5].

[1] Bumett, D.S., et al. (2014). Ion Implants as Matrix-Appropriate Calibrators for Geochemical Ion Probe Analyses. Geostandards and Geoanalytical Research, 39(3), 265-276.
[2] Wark, D. A., Watson E. B. (2006). TitaniQ: a titanium-in-quartz geothermometer. Contributions to Mineralogy and Petrology, 152(6), 743-754.
[3] Thomas, J. B., Watson E. B., et al. (2010). TitaniQ under pressure: the effect of pressure and temperature on the solubility of Ti in quartz. Contributions to Mineralogy and Petrology, 160(5), 743–759.
[4] Ziegler, J. F. (2004). SRIM-2003. Nuclear Instruments and Methods in Physics Research Section B, 219-220, 1027-1036.
[5] Rugel, G., et al, this conference.
Keywords: Implantation, SIMS, Titanium, Quartz, Quarz, Reference material, Referenz Material
  • Poster
    Ion Beam Physics Workshop 2019, 24.-26.06.2019, Dresden, Germany

Publ.-Id: 29310 - Permalink

Preparation of non-oxidized Ge quantum dot lattices in amorphous Al2O3, Si3N4 and SiC matrices
Nekić, N.; Šarić, I.; Salamon, K.; Basioli, L.; Sancho-Parramon, J.; Grenzer, J.; Hübner, R.; Bernstorff, S.; Petravić, M.; Mičetić, M.;
The preparation of non-oxidized Ge quantum dot (QD) lattices embedded in Al2O3, Si3N4, SiC matrices by self-assembled growth was studied. The materials were produced by magnetron sputtering deposition, using different substrate temperatures. The deposition regimes leading to the self-assembled growth type and the formation of three-dimensionally ordered Ge QD lattices in different matrices were investigated and determined. The oxidation of the Ge QDs in different matrices was monitored and the best conditions for the production of non-oxidized Ge QDs were found. The optical properties of the Ge QD lattices in different matrices show a strong dependence on the Ge oxidation and the matrix type.
Keywords: Ge QD lattices, Ge oxidation, self-assembled growth, influence of matrix

Publ.-Id: 29309 - Permalink

The magnetic structure of L10 ordered MnPt at room temperature determined using polarized neutron diffraction
Solina, D.; Schmidt, W.; Kaltofen, R.; Krien, C.; Lai, C.-H.; Schreyer, A.;
Neutron scattering studies have been carried out on single crystal films of [001] orientated L10 ordered MnPt grown epitaxially onMgO(001) usingDCmagnetron sputtering. Polarized neutron diffraction studies at room temperature show that the moments in ordered MnPt are aligned perpendicular to the [001] axis with a tilt of 45° to the [100] axis and not parallel to [100] as inferred from previous powder neutron diffraction measurements.
Keywords: antiferromagnetic, neutron diffraction, platinum alloys

Publ.-Id: 29308 - Permalink

Detection of ultra-low protein concentrations with the simplest possible field effect transistor
Georgiev, Y. M.ORC; Petkov, N.; Yu, R.; Nightingale, A. M.; Buitrago, E.; Lotty, O.; Demello, J. C.; Ionescu, A.; Holmes, J. D.
Silicon nanowire (Si NW) sensors have attracted great attention due to their ability to provide fast, low-cost, label-free, real-time detection of chemical and biological species. Usually configured as field effect transistors (FETs), they have already demonstrated remarkable sensitivity with high selectivity (through appropriate functionalisation) towards a large number of analyses in both liquid and gas phases. Despite these excellent results, Si NW FET sensors have not yet been successfully employed to detect single molecules of either a chemical or biological target species. Here we show that sensors based on silicon junctionless nanowire transistors (JNTs), the simplest possible transistors, are capable of detecting the protein streptavidin at a concentration as low as 580 zM closely approaching the single molecule level. This ultrahigh detection sensitivity is due to the intrinsic advantages of junctionless devices over conventional FETs.

Apart from their superior functionality, JNTs are much easier to fabricate by standard microelectronic processes than transistors containing p-n junctions. The ability of JNT sensors to detect ultra-low concentrations (in the zeptomolar range) of target species, and their potential for low-cost mass production, will permit their deployment in numerous environments, including life sciences, biotechnology, medicine, pharmacology, product safety, environmental monitoring and security.
Keywords: Si nanowire biosensor, junctionless nanowire transistor, ultrahigh detection sensitivity, protein, streptavidin, single-molecule detection


  • Secondary publication expected from 08.05.2020

Publ.-Id: 29306 - Permalink

Development of nuclear and optical dual-labelled agents for cancer imaging
Stephan, H.;
For the past decade, nuclear and optical dual-labelled imaging agents have attracted enormous attention. Applied to cancer imaging, tumours can be tracked down by nuclear techniques such as single-photon emission tomography (SPECT) and positron emission tomography (PET), and subsequently resected using image-guided surgery with the appropriate fluorophores. Moreover, the high spatial resolution of fluorescence imaging permits the elucidation of cell-biological events and thereby gaining a deeper insight into in vitro and in vivo processes. The development of dual imaging probes can be achieved using sophisticated low-molecular compounds that combine moieties for the desired imaging modalities, e.g. dyes for fluorescence optical imaging, and appropriate bifunctional chelator agents (BFCAs) for radiometals enabling SPECT or PET. We have developed BFCAs based on bis(2-pyridylmethyl)-1,4,7-triazacyclononane (DMPTACN) and 3,7-diazabicyclo[3.3.1]nonane (bispidine) that rapidly form stable 64CuII complexes under mild conditions. These BFCAs are well-suited for in vivo application in cancer imaging. Since they are also relatively easy to functionalize with multiple modalities, they are ideal chelators for the design of targeted dual-labelled imaging agents (PET, fluorescence imaging). Moreover, these chelating agents can be easily grafted on the surface of nanomaterials that are equipped with a multitude of different functionalities, such as targeting units, solubility enhancer and fluorescent tags. Hence, higher sensitivity can be achieved compared to small molecules, and there is an almost infinite variability regarding the surface functionalization.
Examples of target-specific peptides and bio(nano)materials equipped with DMPTACN/bispidine ligands for labelling with 64Cu as an ideal positron emitter are discussed. This enables tumour imaging and the biodistribution of materials can be studied over a period of days via positron emission tomography (PET). The additional introduction of fluorescence labels allows for optical imaging with high spatial resolution, and offers the possibility to visualize cellular processes by fluorescence microscopy.
  • Lecture (Conference)
    Seventh International Conference on Radiation in Various Fields of Research, 10.-14.06.2019, Herceg Novi, Montenegro

Publ.-Id: 29305 - Permalink

Transverse electron beam dynamics in the beam loading regime
Köhler, A.;
GeV electron bunches accelerated on a centimeter scale device exemplify the extraordinary advances of laser-plasma acceleration. The combination of high charges from optimized injection schemes and intrinsic femtosecond short bunch duration yields kiloampere peak currents. Further enhancing the current while reducing the energy spread will pave the way for future application, e.g. the driver for compact secondary radiation sources such as high-field THz, high-brightness x-ray or gamma-ray sources. One essential key for beam transport to a specific application is an electron bunch with high quality beam parameters such as low energy spread as well as small divergence and spot size. The inherent micrometer size at the plasma exit is typically sufficient for an efficient coupling into a conventional beamline. However, energy spread and beam divergence require optimization before the beam can be transported efficiently. Induced by the high peak current, the beam loading regime can be used in order to achieve optimized beam parameters for beam transport.

In this thesis, the impact of beam loading on the transverse electron dynamic is systematically studied by investigating betatron radiation and electron beam divergence. For this reason, the bubble regime with self-truncated ionization injection (STII) is applied to set up a nanocoulomb-class laser wakefield accelerator. The accelerator is driven by 150TW laser pulses from the DRACO high power laser system. A supersonic gas jet provides a 3mm long acceleration medium with electron densities from 3 × 10^18 cm^−3 to 5 × 10^18 cm^−3. The STII scheme together with the employed setup yields highly reproducible injections with bunch charges of up to 0.5 nC. The recorded betatron radius at the accelerator exit is about one micron and reveals that the beam size stays at the same value. The optimal beam loading, which is observed at around 250 pC to 300 pC, leads to the minimum energy spread of ~40MeV and a 20% smaller divergence. It is demonstrated that an incomplete betatron phase mixing due to the small energy spread can explain the experimentally observed minimum beam divergence.
Keywords: Laser wakefield acceleration, laser plasma accelerator, self-truncated ionization injection, high x-ray flux, high bunch charge, beam loading, bunch size measurement, betatron radiation, betatron spectroscopy, Transverse phase space dynamic, beam divergence, beam decoherence, betatron phase mixing, betatron decoherence
Related publications
Minimizing betatron coupling of energy spread and … (Id 29188) HZDR-primary research data are used by this publication
  • Open Access LogoWissenschaftlich-Technische Berichte / Helmholtz-Zentrum Dresden-Rossendorf; HZDR-102 2019


Publ.-Id: 29299 - Permalink

Extracting the Dynamic Magnetic Contrast in Time-Resolved X-ray Transmission Microscopy
Schaffers, T.; Feggeler, T.; Pile, S.; Meckenstock, R.; Buchner, M.; Spoddig, D.; Ney, V.; Farle, M.; Wende, H.; Wintz, S.; Weigand, M.; Ohldag, H.; Ollefs, K.; Ney, A.;
Using a time-resolved detection scheme in scanning transmission X-ray microscopy (STXM) we measured element resolved ferromagnetic resonance (FMR) at microwave frequencies up to 10 GHz and a spatial resolution down to 20 nm at two different synchrotrons. We present different methods to separate the contribution of the background from the dynamic magnetic contrast based on the X-ray magnetic circular dichroism (XMCD) effect. The relative phase between the GHz microwave excitation and the X-ray pulses generated by the synchrotron, as well as the opening angle of the precession at FMR can be quantified. A detailed analysis for homogeneous and inhomogeneous magnetic excitations demonstrates that the dynamic contrast indeed behaves as the usual XMCD effect. The dynamic magnetic contrast in time-resolved STXM has the potential be a powerful tool to study the linear and non-linear magnetic excitations in magnetic micro- and nano-structures with unique spatial-temporal resolution in combination with element selectivity.
Keywords: x-ray microscopy, magnetic imaging


Publ.-Id: 29297 - Permalink

Editorial for special issue "Jörg Steinbach"
Mamat, C.ORC
This special issue of Journal of Labelled Compounds and Radiopharmaceuticals is dedicated to commemorate the outstanding scientific work of Jörg Steinbach, former director of the Institute of Radiopharmaceutical Cancer Research at the Helmholtz‐Zentrum Dresden‐Rossendorf (HZDR) and full professor for Bioinorganic and Radiopharmaceutical Chemistry at the Technical University Dresden. Current legal regulations brought to an end the formal attachment of Professor Steinbach to the TU Dresden as well as the directorship of the institute within his 65th birthday. A festive symposium has been held at the HZDR on the occasion of his retirement on September 5th, 2018, one day after the inauguration of the new Centre for Radiopharmaceutical Tumor Research at the HZDR.
  • Journal of Labelled Compounds and Radiopharmaceuticals 62(2019)8, 350-351
    DOI: 10.1002/jlcr.3773


  • Secondary publication expected from 12.07.2020

Publ.-Id: 29295 - Permalink

Prompt-gamma based range verification in proton therapy: Can we do better? Shall we do better?
Pausch, G.ORC
Prompt gamma-ray imaging (PGI) with a knife-edge slit camera has proven to be useful for range monitoring in proton therapy (PT). It is meanwhile applied in a prostate patient study at OncoRay. Together with an improved range prediction based on dual-energy CT and robust planning methods it could finally allow reducing the range margins, thus saving normal tissue in PT treatments. Translating these emerging techniques in clinical routine is a long but important process that will require considerable efforts.
Nevertheless we are also dealing with the far end of the translational conveyer, asking if and how in-vivo range verification could be improved. So far, PGI does not allow measuring range deviations of single pencil beams with the necessary precision. The reason is the short delivery time of such a beam spot, and the poor event statistics that can be accessed in this period. It is obvious to exploit not only spatial, but also spectroscopic and timing information of the gamma rays registered for range verification. The prompt gamma-ray spectroscopy method developed at MGH in Boston and the prompt gamma-ray timing technique explored at OncoRay in Dresden represent reasonable alternatives to PGI; but can these approaches be combined in a single, preferable simple and light-weight, clinically applicable system distinguished by minimum interference with beam and patient couch? Could such a combination improve the accuracy and allow single-spot range verification, maybe even for the non-distal spots comprising much less protons?
The talk will present our thoughts and approaches to answer this question. This includes recent results concerning prompt gamma-ray timing (PGT) and single-plane Compton imaging (SPCI). Part of the research performed in this context could also affect gamma-ray imaging in nuclear medicine.
Keywords: PGI, PGT, prompt gamma ray, proton therapy, range verification, treatment verification
  • Lecture (others)
    Medizinphysik-Seminar, 12.06.2019, Heidelberg, Deutschland

Publ.-Id: 29293 - Permalink

THEREDA - Achievements, present activities, and future developments
Moog, H. C.; Altmaier, M.; Bok, F.; Brendler, V.; Freyer, D.; Gaona, X.; Marquardt, C.; Richter, A.; Scharge, T.; Seher, H.; Thoenen, T.; Voigt, W.;
Five institutions are actively maintaining the thermodynamic reference database THEREDA aiming at the calculation of solubilities in high-saline solutions. The database is designed for applications in the context of the disposal of radioactive waste in rock salt formations and clay formations featuring solutions with a higher ionic strength [1]. The project is striving to provide an internally consistent set of data, formatted for the use by several widely-used geochemical codes. With the focus on high ionic strength systems, THEREDA complements other database projects focussing on low-saline solutions, such as THERMOCHIMIE [2] or the PSI/Nagra Chemical Thermodynamic Data Base [3].
In practical terms, work for THEREDA comprises several aspects. Most importantly, the database is continuously maintained and extended, based on annual contributions to the project. Other aspects concern the implementation of internal calculation routines, export functions and measures for quality assurance.

Data releases
In 2018 a new release (R-12) was issued covering phosphate in high-saline solutions [4-5]. Pitzer interaction coefficients were optimized using osmotic coefficients, activity coefficients, and solubility data in binary and ternary systems. To test the obtained database, experimental data from quaternary systems were successfully modelled.
Supplementary to the phosphate release, an earlier uranium release was upgraded by adding several solid phases with phosphate (R-09.1). Available experimental data for respective aqueous complexes with phosphate in high-saline solution are currently under inspection.

Data releases
THEREDA is working on new thermodynamic data sets, in part as extensions to existing releases, and in part representing new systems, hitherto not covered by THEREDA. In short, the systems currently in preparation are:
• Solubility of molecular oxygen (polythermal)
• Se(+VI,+IV,0,-II) – Na, K, Mg, Ca – Cl, SO4 – H2O (partially polythermal)
• Solubility of carbonates up to 100°C (upgrade for R-03)
• Extensions for the systems Na, Mg, Cl, OH- - H2O (Sorel phases)
• Cs – K, Na, Mg, Ca, – Cl, SO4 – H2O (polythermal upgrade for R-05)
• Rb - K, Na, Mg, Ca, – Cl, SO4 – H2O (25°C)
• U(VI) hydrolysis and solubility in NaCl, KCl and MgCl2 systems (25°C, upgrade of R-09.1)
• Implementation of CEMDATA 18 [8]; will not work with GWB and TOUGHREACT as they cannot handle solid solutions yet.

Preparation of new release mode
THEREDA ensures that all issued parameter files yield the results as laid out in the release papers available at the project website. To optimize the workload, we will abstain from producing release papers in the future and establish a new procedure for data releases, which ensures a high quality of issued parameter files. Future data releases will move along the following steps.
• 1. addition and modification of data sets in THEREDA;
• 2. “feature freeze” of the database: no new data sets are added, and no existing data sets modified;
• 3. All test calculations (at present 192) are automated for all supported codes, producing (at present 1131) individual results to be compared with the ones from previous releases;
• 4. If significant deviations occur, “debugging” and repetition of test calculations is started.
5. Release of one cumulative parameter file (covering all supported systems) for each supported code.

Supported codes
Due to a significantly decreasing number of downloads, the support for EQ3/6 has been abandoned. GEM-Selektor [9] is now able to import the generic JSON-export from THEREDA. As to GWB beside the traditional “Oct84” the “Jul17” format is supported.
At present we are working on the support for TOUGHREACT [10].

Assessment of current state of THEREDA
By the end of the year the management board of THEREDA is required to submit an assessment as to whether the database, related to supported systems, still represents the state-of-the-art, or to which extent updates are appropriate.

THEREDA aims for implementing additional thermodynamic data (Pitzer) for radionuclides and key matrix elements in future data releases. While THEREDA is particularly focusing on Germany, it is open for international exchange and exploiting synergies with the international scientific/technical community.

THEREDA is funded by the German “Bundesgesellschaft für Endlagerung (BGE)”, contract number 45162393 (8998-3).

1. H. C. MOOG et al.: Disposal of Nuclear Waste in Host Rock formations featuring high-saline solutions - Implementation of a Thermodynamic Reference Database (THEREDA). Appl. Geochem., 55, 72-84 (2015).
2. E. GIFFAUT et al.: Andra thermodynamic data for performance assessment: ThermoChimie. Appl. Geochem., 49, 225–236 (2014).
3. T. THOENEN et al.: The PSI/Nagra Chemical Thermodynamic Database 12/07. PSI Bericht Nr. 14-04, Paul Scherrer Institut, ISSN 1019-0643 (2014).
4. T. SCHARGE et al.: Thermodynamic modelling of high salinary phosphate solutions. I. Binary systems. J. Chem. Thermodynamics, 64, 249–256 (2013).
5. T. SCHARGE et al.: Thermodynamic modeling of high salinary phosphate solutions II. Ternary and higher systems. J. Chem. Thermodynamics, 80, 172-183 (2015).
6. A. P. SOLOV’JEV et al.: Rastvorimost‘ v ctevernych vzainych vodnych sistemach iz chloridov i fosfatov natrija i kalija pri 25°C, Sb. Naucn. Tr. Jarosl. Gos. Ped. Inst., 164, 136-142 (1977).
7. G. BRUNISHOLZ et al.: Contribution à L'étude du système quinaire H+-Na+-K+-Cl--PO43--H2O II. Le diagramme de solubilité du système quaternaire Na+-K+-Cl--H2PO4--H2O, Helv. Chim. Acta, 46, 2575-2587 (1963).
8. B. LOTHENBACH et al.: Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials. Cem. Concr. Res., 115, 472-506 (2019).
9. D. A. KULIK et al.: GEM-Selektor geochemical modeling package: revised algorithm and GEMS3K numerical kernel for coupled simulation codes. Comp. Geosc., 17, 1-24 (2013).
10: TIANFU XU et al.: TOUGHREACT—A simulation program for non-isothermal multiphase reactive geochemical transport in variably saturated geologic media: Applications to geothermal injectivity and CO2 geological sequestration. Comp.Geosc., 32, 145-165 (2006).
Keywords: THEREDA, Database, Geochemical Modelling, Thermodynamic, Nuclear Waste Repository, Pitzer
  • Lecture (Conference)
    Actinide Brine Chemistry (ABC-Salt) VI Workshop 2019, 25.-26.06.2019, Karlsruhe, Deutschland

Publ.-Id: 29292 - Permalink

Band gap renormalization in n-type GeSn alloys made by ion implantation and flash lamp annealing
Prucnal, S.; Berencén, Y.; Wang, M.; Rebohle, L.; Kudrawiec, R.; Polak, M.; Zviagin, V.; Schmidt-Grund, R.; Grundmann, M.; Grenzer, J.; Turek, M.; Droździel, A.; Pyszniak, K.; Zuk, J.; Helm, M.; Skorupa, W.; Zhou, S.;
The last missing piece of the puzzle for the full functionalization of group IV optoelectronic devices is a direct bandgap semiconductor made by CMOS compatible technology. Here, we report on the fabrication of GeSn alloys with Sn concentrations up to 4.5% using ion implantation followed by millisecond-range explosive solid phase epitaxy. The n-type single crystalline GeSn alloys are realized by coimplantation of Sn and P into Ge. Both the activation of P and the formation of GeSn are performed during a single-step flash lamp annealing for 3 ms. The bandgap engineering in GeSn as a function of the doping level and Sn concentration is theoretically predicted by density functional theory and experimentally verified using ellipsometric spectroscopy. We demonstrate that both the diffusion and the segregation of Sn and P atoms in Ge are fully suppressed by millisecond-range nonequilibrium thermal processing.
Keywords: ion implantation, flash lamp annealing, Ge, GeSn, n-type doping


  • Secondary publication expected from 30.05.2020

Publ.-Id: 29290 - Permalink

Benchmarking ATHLET against TRACE as applied to Superphénix start-up tests
Di Nora, V. A.; Fridman, E.; Mikityuk, K.;
ATHLET is a thermal-hydraulic (TH) system code developed at the GRS for the modeling of Light Water Reactors (LWRs). To extend the applicability of ATHLET to the analyses of Sodium Fast Reactors (SFRs), the code was recently upgraded with the thermal-physical properties of the liquid sodium. The new extension is still under verification and validation phases. The present work contributes to the verification efforts. This study investigated the perfor-mance of the extended version of ATHLET as applied to the transient analysis of a set of start-up tests conducted at the Superphénix SFR. The specifications of the corresponding tests such as the simplified SPX reactor core models and the set of reactivity coefficients were adopted primarily from a previous dedicated study performed at PSI and at KIT. The reactivity effects accounted for by ATHLET included fuel Doppler effect and thermal expansion effects of sodium, fuel, diagrid, control rods driveline, strongback, and reactor vessel. The results obtained by ATHLET for main stationary TH parameters, power evolutions, and reactivity feedback components were benchmarked against the reference solutions provided by TRACE. Employing an identical set of reactivity coefficients, either in steady-state or transient calculations, the codes produce consistent and close results.
Keywords: ATHLET against TRACE; ATHLET verification; Superphénix start-up tests;
  • Contribution to proceedings
    International Congress on Advances in Nuclear Power Plants - ICAPP2019, 12.-15.05.2019, Juan-les-Pins, France

Publ.-Id: 29289 - Permalink

Photon diagnostics at the FLASH THz beamline
Pan, R.; Zapolnova, E.; Golz, T.; Krmpot, A. J.ORC; Rabasovic, M. D.; Petrovic, J.; Asgekar, V.ORC; Faatz, B.; Tavella, F.; Perucchi, A.; Kovalev, S.; Green, B.ORC; Geloni, G.; Tanikawa, T.ORC; Yurkov, M.; Schneidmiller, E.; Gensch, M.; Stojanovic, N.
The THz beamline at FLASH, DESY, provides both tunable (1–300 THz) narrow-bandwidth (∼10%) and broad-bandwidth intense (up to 150 uJ) THz pulses delivered in 1 MHz bursts and naturally synchronized with free-electron laser X-ray pulses. Combination of these pulses, along with the auxiliary NIR and VIS ultrashort lasers, supports a plethora of dynamic investigations in physics, material science and biology. The unique features of the FLASH THz pulses and the accelerator source, however, bring along a set of challenges in the diagnostics of their key parameters: pulse energy, spectral, temporal and spatial profiles. Here, these challenges are discussed and the pulse diagnostic tools developed at FLASH are presented. In particular, a radiometric power measurement is presented that enables the derivation of the average pulse energy within a pulse burst across the spectral range, jitter-corrected electro-optical sampling for the full spectro-temporal pulse characterization, spatial beam profiling along the beam transport line and at the sample, and a lamellar grating based Fourier transform infrared spectrometer for the on-line assessment of the average THz pulse spectra. Corresponding measurement results provide a comprehensive insight into the THz beamline capabilities.
Keywords: Electro-optic, FLASH, FTIR, Intense THz, THz diagnostic

Publ.-Id: 29288 - Permalink

Cross section of 3He(α , γ)7Be around the 7Be proton separation threshold
Szücs, T.ORC; Kiss, G. G.; Gyürky, G.; Halász, Z.; Szegedi, T. N.; Fülöp, Z.
Background: The 3He(α,γ)7Be reaction is a widely studied nuclear reaction; however, it is still not understood with the required precision. It has a great importance both in Big Bang nucleosynthesis and in solar hydrogen burning. The low mass number of the reaction partners makes it also suitable for testing microscopic calculations.

Purpose: Despite the high number of experimental studies, none of them addresses the 3He(α,γ)7Be reaction cross sections above 3.1-MeV center-of-mass energy. Recently, a previously unobserved resonance in the 6Li(p,γ)7Be reaction suggested a new level in 7Be, which would also have an impact on the 3He(α,γ)7Be reaction in the energy range above 4.0 MeV. The aim of the present experiment is to measure the 3He(α,γ)7Be reaction cross section in the energy range of the proposed level.

Method: For this investigation the activation technique was used. A thin window gas-cell target confining 3He gas was irradiated using an α beam. The 7Be produced was implanted into the exit foil. The 7Be activity was determined by counting the γ rays following its decay by a well-shielded high-purity germanium detector.

Results: Reaction cross sections have been determined between Ecm=4.0and4.4 MeV with 0.04-MeV steps covering the energy range of the proposed nuclear level. One lower-energy cross-section point was also determined to be able to compare the results with previous studies.

Conclusions: A constant cross section of around 10.5 μb was observed around the 7Be proton separation energy. An upper limit of 45 neV for the strength of a 3He(α,γ)7Be resonance is derived.
Keywords: Nuclear Astrophysics, alpha induced reaction, light element nucleosynthesis

Publ.-Id: 29287 - Permalink

Electromagnetic forcing of a flow with the azimuthal wavenumber m=2 in cylindrical geometry
Stepanov, R.; Stefani, F.;
In this paper, we consider a liquid metal flow generated in a cylindrical volume by AC currents in various coil configurations. The final aim of this study is to design and optimize a Rayleigh-Bénard experiment with a large scale circulation, the helicity oscillation of which is synchronized by a periodically modulated tide-like m=2 perturbation.
Keywords: Rayleigh-Bénard


  • Secondary publication expected from 10.05.2020

Publ.-Id: 29286 - Permalink

Incorporation of Europium into GaN Nanowires by Ion Implantation
Faye, D. N. A.; Biquard, X. B.; Nogales, E. C.; Felizardo, M. A.; Peres, M. A.; Redondo-Cubero, A. A.; Auzelle, T. B.; Daudin, B.; Tizei, L. H. G.; Kociak, M.; Ruterana, P.; Möller, W.; Méndez, B.; Alves, E.; Lorenz, K.;
Rare earth (RE)-doped GaN nanowires (NWs), combining the well-defined and controllable optical emission lines of trivalent RE ions with the high crystalline quality, versatility, and small dimension of the NW host, are promising building blocks for future nanoscale devices in optoelectronics and quantum technologies. Europium doping of GaN NWs was performed by ion implantation, and structural and optical properties were assessed in comparison to thin film reference samples. Despite some surface degradation for high implantation fluences, the NW core remains of high crystalline quality with lower concentrations of extended defects than observed in ion-implanted thin films. Strain introduced by implantation defects is efficiently relaxed in NWs and the measured deformation stays much below that in thin films implanted in the same conditions. Optical activation is achieved for all samples after annealing, and while optical centers are similar in all samples, Eu 3+ emission from NW samples is shown to be less affected by residual implantation damage than for the case of thin films. The incorporation of Eu in GaN NWs was further investigated by nano-cathodoluminescence and X-ray absorption spectroscopy (XAS). Maps of the Eu-emission intensity within a single NW agree well with the Eu-distribution predicted by Monte Carlo simulations, suggesting that no pronounced Eu-diffusion takes place. XAS shows that 70-80% of Eu is found in the 3+ charge state while 20-30% is 2+ attributed to residual implantation defects. A similar local environment was found for Eu in NWs and thin films: for low fluences, Eu is mainly incorporated on substitutional Ga-sites, while for high fluences XAS points at the formation of a local EuN-like next neighbor structure. The results reveal the high potential of ion implantation as a processing tool at the nanoscale.

Publ.-Id: 29285 - Permalink

Electron Paramagnetic Resonance in Ge/Si Heterostructures with Mn-Doped Quantum Dots
Zinovieva, A. F.; Zinovyev, V. A.; Stepina, N. P.; Katsuba, A. V.; Dvurechenskii, A. V.; Gutakovskii, A. K.; Kulik, L. V.; Bogomyakov, A. S.; Erenburg, S. B.; Trubina, S. V.; Voelskow, M.;
Ge/Si quantum dot (QD) structures doped with Mn have been tested by the EPR method to find the optimal conditions for formation of the diluted magnetic semiconductor (DMS) phase inside QDs. The effect of Mn doping has been studied for two series of samples: series A with QDs grown at 450 degrees C and varied Mn concentration and series B with QDs grown at different temperature with Mn concentration x = 0.02. Several effects of modification of the EPR spectra due to Mn presence in the samples have been obtained. These effects are related to (i) strain reduction due to GeSi intermixing, (ii) QD enlargement and change in QD shape, (iii) presence of an additional magnetic field produced by Mn atoms incorporated in QDs. The data obtained allow us to understand the reasons for irreproducibility of the results available in the literature on the creation of magnetic Ge1 - xMnx quantum dots.

Publ.-Id: 29283 - Permalink

Optimizing the Utilization of Heterogeneous Systems Using a Single-Source Approach with Dynamic Resource Mapping
Knodel, O.ORC; Charaf, N.; Stephan, J.; Göhringer, D.
The efficient execution of applications on various heterogeneous resources is an emerging challenge in the heterogeneous landscape of ongoing processing architectures. Especially the mapping of applications to available hardware --regarding to real time requirements, energy parameters, hardware resources and various other system parameters-- is a major academic mission. Based on a single-source C++ software application --only containing SYCL directives-- kernels are generated for different specialized hardware accelerators (e.g. multicore processors, Graphics Processing Units (GPUs) and Field Programmable Gate Arrays (FPGAs)). With the help of hardware emulation the behavior of the execution on different hardware platforms is simulated and a survey is created. While taking additional user objectives and demands (e.g. execution time, hardware resources, power consumption, ...) into account, a virtual Heterogeneous System (vHS) is constructed and then deployed inside a data center or resource-limited edge board. To achieve high system utilization dynamic task offloading between different accelerators and kernel migration is also considered.
Keywords: Heterogeneous Systems; Virtualization; Cloud; Edge Computing; Reconfigurable
  • Poster
    ACACES - Advanced Computer Architecture and Compilation for High-Performance and Embedded Systems, 14.-20.07.2019, Fiuggi, Italy

Publ.-Id: 29282 - Permalink

Numerical modelling of air-breathing PEMFC
Weber, N.; Chaparro, A.; Ferreira-Aparicio, P.;
Übersicht über die Simulation von Luft atmenden Brennstoffzellen mit OpenFOAM
  • Lecture (others)
    Vortrag am IEK3 des Forschungszentrums Jülich, 22.05.2019, Jülich, Deutschland

Publ.-Id: 29279 - Permalink

Improved 242Pu(n,γ) thermal cross section combining activation and prompt gamma analysis
Lerendegui-Marco, J.; Guerrero, C.; Belgya, T.; Maróti, B.; Eberhardt, K.; Düllmann, C. E.; Junghans, A. R.; Mokry, C.; Quesada, J. M.; Runke, J.; Thörle-Pospiech, P.;
A good knowledge of the radiative capture cross section of 242Pu is required for innovative nuclear reactor studies, especially for MoX fuel reactors. However, the experimental data available show discrepancies in the energy regions of interest: the thermal point and the keV region. Previous experimental results of the thermal cross section deviate from each other by 20% and these discrepancies are reflected also in the evaluated libraries, each of them giving more credit to different data sets. A recent measurement by Genreith et al. did not succeed to solve the existing discrepancy due to the large uncertainties and correction factors in the analysis. This work presents a new measurement of the thermal capture cross section of 242Pu carried out in the Budapest Research Reactor using the same thin targets of a previous measurement at n_TOF-EAR1, each containing 30mg of 99.995% pure 242Pu . The combined analysis of the full prompt γ-ray spectrum and the 243Pu decay has led to three compatible values for the thermal cross section. Their average value, 18.9(9)b, has an improved accuracy compared to recent measurements. Leaving aside the activation value of Genreith using an outdated intensity value for the 84 keV decay line of 243Pu , our average result is in very good agreement with the JEFF-3.2 evaluation and all the previous measurements, with the exception of the highest value 22.5(11)b reported by Marie et al., which has a strong influence in the ENDF evaluation.242
Keywords: neutron capture cross section, 242Pu, thermal neutron spectrum

Publ.-Id: 29278 - Permalink

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