Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

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33403 Publications

From bentonite to rock salt – microbial studies for nuclear waste disposal

Cherkouk, A.
Clay and crystalline rock as well as rock salt formations are considered as potential host rocks for the long-term storage of high-level radioactive waste in a deep geological repository. In all three host rocks are particular microbial communities present that could potentially influence the properties of the host rock or materials used in the repository due to their metabolic activity.
Within the EU project MIND the potential influence of natural occurring microorganisms within the bentonite on the bentonite barrier, which is placed as a part of the multi barrier concept between the steel-canister (containing the HLW) and the surrounding host rock (e.g. clay rock), is currently under investigation. Therefore, microcosms were set up with two different Bavarian bentonites (a natural and an industrial one), which were supplied with an anaerobic, synthetic Opalinus-clay pore water solution under an N2/CO2-atmosphere and incubated for one year at 30 °C and 60 °C. To some set ups organics (acetate or lactate) or H2 were supplemented. During the incubation time samples were taken and analysed for several bio-geochemical parameters and the evolution of microbial diversity. Our results clearly demonstrate that natural occurring microbes affect geochemical parameters. Set ups containing the industrial bentonite supplemented with lactate show the most striking effects, which resulted in the dominance (up to 81 %) of Desulfosporosinus spp. – spore-forming, strictly anaerobic, sulphate-reducing organisms, able to survive under very harsh conditions. Concomitantly, an increase of ferrous iron and a simultaneous decrease of ferric iron were observed. Furthermore, the lactate and sulphate concentration decreased, whereas pyruvate and acetate were formed. Similar observations were also made in setups containing H2. Samples from selected batches were analysed regarding its mineralogy with Scanning Electron Microscopy (SEM), at the University of Greifswald. The SEM mapping analysis indicated a higher number of iron-sulphur accumulations in lactate-containing B25-samples compared to the raw material and samples including hydrogen or no substrate. Thus, microbial activity under the applied conditions led to an alteration of mineral phases when the conditions were favourable.
Moreover, the microbial potential in rock salt as a potential host rock for nuclear waste disposal is currently being investigated. Extremely halophilic archaea, e.g. Halobacterium species, dominate this habitat. For long-term risk assessment it is of high interest to study how these microorganisms can interact with radionuclides if released from the waste repository. Therefore, the interactions of the extremely halophilic archaeon Halobacterium noricense DSM 15987T with uranium were investigated in detail in batch experiments. A multi-spectroscopic and microscopic approach was used to decipher the interaction mechanisms on a molecular level. H. noricense DSM 15987T showed a multistage bioassociation of uranium. By using time-resolved laser-induced fluorescence spectroscopy and X-ray absorption spectroscopy the formation of U(VI) phosphate minerals, such as meta-autunite, was observed. The retardation of uranium as phosphate minerals highlight the potential significance of the microbial life in deep geological hypersaline environments and offer new insights into the microbe-actinide interactions at highly saline conditions relevant to the disposal of highly radioactive waste.
  • Invited lecture (Conferences)
    THEMENFELD-KOLLOQUIUM „ENERGIE“, Topic: Results and outcomes of European programme on Microbiology In Nuclear waste Disposal (MIND) – View s and perspectives over future research, 19.09.2018, Berlin, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-27725
Publ.-Id: 27725


Applying accelerator and microscopy methods for investigating radionuclides at Australia's former nuclear test sites

Child, D. P.; Johansen, M. P.; Hotchkis, M. A. C.; Howard, D. L.; Howell, N.; Young, E.; Davis, J.; Ikeda-Ohno, A.ORC
The radiological residues at the former British nuclear weapons testing sites in Australia at Maralinga, Emu and the Montebello Islands are of ongoing interest in terms of environmental fate, transport, and uptake of radioactive contamination into the biosphere. The physical and chemical characteristics of these residues govern their mobility in the various environmental zones in which they reside (surface soil, ocean sediment, active beach zones) and availability of the radiological components for uptake into living organisms. At the Taranaki site, Maralinga, substantial body burdens of Pu were observed in mammals and the pattern of organ uptake was found to match that reported for exposure to respirable radioactive particles bearing refractory Pu. In order to fully deconvolute the disposition and radio-ecological impact of the contamination at these sites it was necessary to study in detail the radioactive particle composition.
Plutonium often occurs in particulate forms at nuclear accident and test sites. Such particles require advanced techniques for characterisation including Accelerator Mass Spectrometry (AMS), Scanning electron microscopy and synchrotron X-ray fluorescence microscopy (XFM). Many such particles have core-shell structures where the surface is dominated by lighter elements sourced from local soils and the Pu concentrated in the interior. Particles formed during nuclear detonations and accidents can have complex structures and compositions which may be susceptible to variable leaching and weathering rates. Modelling results suggest that for respirable-sized Pu-bearing particles (that can be inhaled and lodged in the lung), most of the alpha emissions escape the particle and are deposited in the surrounding tissue. We are currently using advanced techniques to compare the radionuclide forms from the inland sites (Maralinga and Emu) with the marine site (Montebello Islands) to compare leaching and dose implications. The characteristics of the particles will largely determine the overall potential implications for long term fate of radiological contamination at the sites.
Keywords: Accelerator mass spectrometry, X-ray fluorescence microscopy, synchrotron, nuclear tests, Australia, radioactive contaminant
  • Lecture (Conference)
    VIII INTERNATIONAL CONFERENCE Semipalatinsk Test Site: Legacy and Prospects for Scientific and Technical Potential Development, 11.09.2018, Kurchatov, Republic of Kazakhstan

Permalink: https://www.hzdr.de/publications/Publ-27724
Publ.-Id: 27724


Solving the Dyson–Schwinger Equation at Zero and Finite Temperatures

Dorkin, S. M.; Kaptari, L. P.; Kämpfer, B.
The properties of the solutions of the truncated Dyson–Schwinger equation for the quark propagator at finite temperatures within the rainbow-ladder approximation are analysed in some detail.

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Permalink: https://www.hzdr.de/publications/Publ-27723
Publ.-Id: 27723


Phase structures emerging from holography with Einstein gravity - dilaton models at finite temperature

Zöllner, R.; Kämpfer, B.
Asymptotic AdS Riemann space-times in five dimensions with a black brane (horizon) sourced by a fully back-reacted scalar field (dilaton) offer - via the holographic dictionary - various options for the thermodynamics of the flat four-dimensional boundary theory, uncovering Hawking-Page, first-order and second-order phase transitions up to a cross-over or featureless behavior. The relation of these phase structures to the dilaton potential is clarified and illustrating examples are presented. Having in mind applications to QCD we study vector mesons in the probe limit with the goal to figure out conditions for forming Regge type series of radial excitations and address the issue of meson melting.

Permalink: https://www.hzdr.de/publications/Publ-27722
Publ.-Id: 27722


Phytotoxicity of polymetallic mine wastes from southern Tuscany and Saxony

Franzaring, J.; Ancora, S.; Paoli, L.; Fongoh, A. H.; Büttner, P.; Fangmeier, A.; Schlosser, S.; Monaci, F.
Restoration potential of mine wastes or approaches to improve soil conditions and to ameliorate phytotoxicity on these sites may be simulated in standardized greenhouse experiments. Plants can be cultivated side by side on materials from different origins in dilution series with defined admixtures of certain aggregates. Mine wastes used in the present study originated from Fenice Capanne (FC, Tuscany, Italy) and Altenberg (ALT, Saxony, Germany). Tailings of the Italian site contain high concentrations of lead, zinc, arsenic and sulphur while tin, wolfram, molybdenum and lithium are highly elevated in the German mine waste. We tested growth responses of five crop species and analyzed concentrations of various metals and nutrients in the shoot to evaluate the toxicity of the FC mine waste and found oilseed rape being the most and corn the least resistant crop. Interestingly, oilseed rape accumulated seven times higher levels of lead than corn without showing adverse effects on productivity. In a subsequent comparison of FC and ALT mine waste, we cultivated different species of buckwheat (Fagopyrum spec.), a fast growing genus that evolved in mountain areas and that has been shown to be tolerant to low pH and high concentrations of metals. We found that the FC mine waste was more toxic than the ALT substrate in F. tataricum and F. esculentum. However, lower admixtures of FC material (10%) resulted in stronger growth reductions than higher proportions (25%) of the mine waste which was primarily related to the slightly lower pH and higher availability of essential metals due to the admixture of sand. These results confirm the importance of managing the soil chemical and physical characteristics of wastelands and call for the development of assisted reclamation to prepare sites for regular biomass production.
Keywords: Mine wastes, Phytoremediation, Heavy metals, Oilseed rape, Buckwheat, Soil amendment

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Permalink: https://www.hzdr.de/publications/Publ-27721
Publ.-Id: 27721


Stability of melt flow during magnetic sonication in a floating zone configuration

Grants, I.; Gerbeth, G.
This paper considers the linear stability of a liquid metal flow driven by superimposed alternating and static axial magnetic fields in the floating zone configuration. A simple model is constructed that assumes a slight axial variation of the flow-driving radial magnetic force and a low-to-moderate skin effect. This force drives two symmetrical flow tori. Formation of the field-parallel layer is observed for a strong static field. In this regime the instability sets in as a standing azimuthal wave around the circumference of the cylindrical melt volume near its midplane. The length of this wave scales with the thickness of the parallel layer. The instability criterion may be formulated in terms of an interaction parameter reaching its critical value at around 525.
Keywords: -

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Permalink: https://www.hzdr.de/publications/Publ-27720
Publ.-Id: 27720


High-speed X-ray CT imaging of a strongly cavitating nozzle flow

Bauer, D.ORC; Barthel, F.; Hampel, U.ORC
Examining or imaging of internal structures in flows with cavitation is still one of the greatest challenges in this field of research. In a specially designed nozzle, a strong cavitation region (CR) is generated with a liquid core (LC) in the center, surrounded by vapour. While it is almost not feasible to visualize the inside of the CR with visible light, it is shown that with high-speed X-ray computed tomography it is possible to visualize the dynamics of the unsteady cavitational flow structures inside the CR. The observed phenomena start with a ring of cavitation and small amounts of vapour inside the LC at / near the entrance of the cavitation channel. Further downstream the cavitation is growing rapidly and cavitation structures, as string cavitation can be identified inside the LC. In addition the results are compared with former time averaged CT images of the same nozzle and with results obtained with high-speed videography.
Keywords: Cavitation Flow, ROFEX, Ultrafast X-ray CT

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Permalink: https://www.hzdr.de/publications/Publ-27719
Publ.-Id: 27719


The constancy of galactic cosmic rays as recorded by cosmogenic nuclides in iron meteorites

Smith, T.; Merchel, S.ORC; Pavetich, S.; Rugel, G.; Scharf, A.; Leya, I.
We measured the He, Ne, and Ar isotopic concentrations and the ¹⁰Be, ²⁶Al, ³⁶Cl, and ⁴¹Ca concentrations in 56 iron meteorites of groups IIIAB, IIAB, IVA, IC, IIA, IIB, and one ungrouped. From ⁴¹Ca and ³⁶Cl data we calculated terrestrial ages of zero for six samples, indicating recent falls, up to 562+86 ka. Three of the studied meteorites are falls. The data therefore confirm that terrestrial ages for iron meteorites can be as long as a few hundred thousand years even in relatively humid conditions. The ³⁶Cl-³⁶Ar cosmic ray exposure (CRE) ages range from 4.3+0.4 Ma to 652+99 Ma. By including literature data, we established a consistent and reliable CRE age database for 67 iron meteorites. The improved quality of the CRE ages enables us to study structures in the CRE age histogramm more reliably. At first sight, the CRE age histogram shows peaks at about 400 Ma and 630 Ma. After correction for pairing, the updated CRE age histogram consists of 41 individual samples and shows no indications for periodic structures, especially not if one considers each group separately. Our study therefore clearly contradicts the popular hypothesis of periodic GCR intensity variations (Shaviv 2002,2003) but confirms other studies arguing that there are no periodic structures in the CRE age histogram (e.g., Rahmstorf et al. 2004; Jahnke 2005). Consequently, the data contradict the hypothesis that periodic GCR intensity variations might have triggered periodic Earth climate changes. The ³⁶Cl-³⁶Ar CRE ages are on average 40% lower than the ⁴¹K-K CRE ages (e.g., Voshage 1967). This offset can either be due to an offset in the ⁴¹K-K dating system or due to a significant lower GCR intensity in the time interval 195 Ma to 656 Ma compared to the recent past. A 40% lower GCR intensity, however, could increase the Earth temperature by up to 2°C, which seems unrealistic and leaves an ill-defined ⁴¹K-K CRE age system the most likely explanation. Finally, we present new ²⁶Al/²¹Ne and ¹⁰Be/²¹Ne production rate ratios of 0.32+0.01 and 0.33+0.02, respectively, which we consider as reliable and robust.
Keywords: Galactic cosmic-ray fluence, iron meteorites, exposure age histograms, climate changes

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Permalink: https://www.hzdr.de/publications/Publ-27718
Publ.-Id: 27718


Stellar and thermal neutron capture cross section of ⁹Be

Wallner, A.; Bichler, M.; Coquard, L.; Dillmann, I.; Forstner, O.; Golser, R.; Heil, M.; Käppeler, F.; Kutschera, W.; Martschini, M.; Mengoni, A.; Merchel, S.ORC; Michlmayr, L.; Priller, A.; Steier, P.; Wiescher, M.
The neutron capture cross section of ⁹Be for stellar energies was measured via the activation technique using the Karlsruhe Van de Graaff accelerator in combination with accelerator mass spectrometry at the Vienna Environmental Research Accelerator. To characterize the energy region of interest for astrophysical applications, activations were performed in a quasi-stellar neutron spectrum of kT = 25 keV and for a spectrum at En = 473+53 keV. Despite of the very small cross section, the method used provided the required sensitivity for obtaining fairly accurate results of 10.4+0.6 and 8.4+1.0 µb, respectively. With these data it was possible to constrain the cross section shape up to the first resonances at 622 and 812 keV, thus allowing for the determination of Maxwellian averaged cross sections at thermal energies between kT = 5 and 100 keV. In addition, we report a new experimental cross section value at thermal energy of sth = 8.31+0.52 mb.
Keywords: accelerator mass spectrometry, stellar nuclear reactions, supernova

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Permalink: https://www.hzdr.de/publications/Publ-27717
Publ.-Id: 27717


Development of a novel target module redirecting UniCAR T cells to Sialyl Tn-expressing tumor cells

Loureiro, L.; Feldmann, A.; Bergmann, R.; Koristka, S.; Berndt, N.; Arndt, C.; Pietzsch, J.; Novo, C.; Videira, P.; Bachmann, M.
The development of antibody-based therapies has been driven by progress in the immune response field culminating in the development of chimeric antigen receptors (CARs) as a promising approach in cancer immunotherapy. Nevertheless, drawbacks associated with CAR T cell therapies include on-target off-tumor effects or severe toxicity. Recently, we developed a novel modular universal CAR (UniCAR) platform to increase clinical safety while maintaining the efficacy of CAR T cell therapy. UniCAR T cells are exclusively activated via a target module (TM) that allows the cross-link between UniCAR T cells and target cancer cells. Here, we describe a novel TM against the tumor-associated carbohydrate antigen sialyl-Tn (STn). The developed anti-STn TM efficiently activate and redirect UniCAR T cells to STn-expressing tumors in a highly efficient target-specific and target-dependent manner, promoting the secretion of pro-inflammatory cytokines, tumor cell lysis of breast and bladder cancer cells in vitro and of breast cancer cells in experimental mice. Additionally, PET-imaging shows that anti-STn TM is enriched at the tumor site representing the potential use of this TM in diagnostic imaging. Taken together, these data demonstrate the effective and potential use of this CAR T cell-derived modular system to target STn in different types of cancer.
Keywords: Immunotherapy, CAR T cell therapy, Sialyl-Tn (STn)

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Permalink: https://www.hzdr.de/publications/Publ-27716
Publ.-Id: 27716


Euler-Euler Modeling of Mass Transfer and Chemical Reaction

Rzehak, R.
Work done at HZDR on Euler-Euler simulation including mass transfer and chemical reaction is presented.
Keywords: mass transfer, chemical reaction, chemisorption, enhancement factor, dispersed gas-liquid multiphase flow, Euler-Euler two-fluid model, CFD simulation
  • Invited lecture (Conferences)
    Lectures on multiphase CFD, 06.-08.06.2018, Changsha, China

Permalink: https://www.hzdr.de/publications/Publ-27715
Publ.-Id: 27715


Baseline Model for Simulation of Bubbly Flows

Rzehak, R.
An overview of the HZDR-baseline Model for Simulation of Bubbly Flows is given.
Keywords: dispersed gas liquid multiphase flow, Euler-Euler two-fluid model, closure relations, CFD simulation, model validation
  • Invited lecture (Conferences)
    Lectures on multiphase CFD, 06.-08.06.2018, Changsha, China

Permalink: https://www.hzdr.de/publications/Publ-27714
Publ.-Id: 27714


Speciation of actinides in environmentally relevant systems by advanced synchrotron techniques

Pidchenko, I.; Suksi, J.; Tullborg, A.; Scheinost, A.; Kvashnina, K. O.
The disposal in deep geological repositories is a widely considered option for the management of spent nuclear fuel (SNF). SNF consists mainly of actinides (An): uranium (U), minor An and fission products which are potentially released from the SNF and may migrate then into the geologic environment. Such scenario depends on the stability of the SNF matrix and engineered geological barriers, as well as from the groundwater conditions at the disposal site. The versatile chemistry of An with their complex interaction and their low content in the natural environments require highly sensitive and non-destructive techniques for speciation and structural characterization.
We report a systematic application of X-ray absorption spectroscopies (XAS) measured at U L3 and M4 edges in the high-energy resolution fluorescence detected (HERFD) mode for the investigation of complex U systems. Here reported systems include U interaction with magnetite nanoparticles in laboratory systems and U speciation in the granite fracture coating from 86 m depth profile of the Forsmark investigation site. U M4 HERFD-XAS clearly distinguishes U(IV), U(V) and U(VI) existing simultaneously in the same sample. U(V) is the main species formed and stabilized in the structure of magnetite at environmentally relevant U concentrations even when exposed on air for several hundred days. U L3 HERFD-XAS analysis of the granite shows that a mixed U oxide with composition close to U4O9 is formed on the surface of material. This finding agrees with reducing conditions for the investigated depth profile. U4O9 may have varying content of U(IV), U(V) and U(VI) depending on chemical conditions and spectra analysis. XAS shows that up to 28% of total U can be present in U4O9 as U(VI). Sequential leaching of granite results in 24% of soluble U, preferably as U(VI), supporting preliminary XAS results. Based on the spectroscopic analysis and available chemical data structural and redox transformation pathways are proposed.
  • Poster
    Goldschmidt 2018, 12.-27.08.2018, Boston, USA

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Permalink: https://www.hzdr.de/publications/Publ-27713
Publ.-Id: 27713


Evidence of the negative thermal expansion of the UO2.00 fluorite local structure

Martin, P. M.; Prieur, D.; Epiphano, E.; Dardenne, K.; Rothe, J.; Hennig, C.; Scheinost, A. C.; Neuville, D.
The thermal properties of uranium dioxide UO2 are of significant importance in view of a safe use of the nuclear energy. Up to now, UO2 is considered as a fluorite structure (Fm-3m) from room temperature to the melting point (3147 ± 20 K), in which both interatomic distances and lattice parameters expands with the temperature. This view was challenged by more recent in situ synchrotron X-ray diffraction measurements, showing an unusual thermal shrinking of the U-O distances up to the melting point.
It was later confirmed later by neutron pair distribution function results and interpreted as a consequence of the splitting of the U-O distances due to a change in the U local symmetry from Fm-3m to Pa-3.
In contrast to these previous investigations, we used an element-specific synchrotron-based spectroscopic method (X-Ray Absorption Spectroscopy) to probe in situ the uranium local environment in UO2.00 sintered pellet sample from 50 K to 1265 K. In the whole range, the U sublattice remains locally of the fluorite type. Whereas, results collected in Ar-4% H2 atmosphere at 298, 805, 1090 and 1265 K using a dedicated furnace, shown a decrease of the first U-O bond lengths with increasing temperature. The direct determinations of U oxidation state during the measurements clearly show that neither reduction nor reduction of the UO2.00 sample occurred ensuring that the work was really done on a stoichiometric compound. Furthermore, an increase of the disorder is observed with increasing temperature which we modelled using the Einstein model. These findings are of significant importance in order to understand and predict the thermal behaviour of nuclear fuel.
Keywords: thermal contraction UO2 XAFS
  • Lecture (Conference)
    NuMat 2018, 14.-18.10.2018, Seattle, USA

Permalink: https://www.hzdr.de/publications/Publ-27712
Publ.-Id: 27712


A baseline closure concept for simulating bubbly flow with phase change: interfacial heat transfer coefficient

Liao, Y.; Krepper, E.; Lucas, D.
In line with the best practice guidelines for computational fluid dynamics in nuclear reactor safety, Helmholtz-Zentrum Dresden – Rossendorf proposed an Euler-Euler baseline closure concept some years ago. Simulations with a fixed set of closures may help to identify model inadequacy and facilitate the further improvement. Currently, the baseline model concerns interfacial momentum and turbulent kinetic energy exchange as well as bubble coalescence and breakup. It has been tested for a wide range of isothermal applications with different geometrical configurations and material systems. In the present work, the baseline model is extended to non-isothermal flows by including a heuristic model for interfacial heat transfer coefficient. The extended baseline model is validated for both bubble-growing in superheated liquid and -condensing in sub-cooled liquid. The baseline model proposal is independent on the use of a certain CFD code. The presented simulation is carried out with the commercial software ANSYS CFX by employing the best practice guidelines. The simulated liquid temperature, gas volume fraction, vapor bubble size and velocity are compared with the measured ones. The effectivity of the model is demonstrated by the general good agreement.
  • Contribution to proceedings
    CFD4NRS-7 OECD-NEA & IAEA Workshop, 04.-06.09.2018, Shanghai, China
  • Lecture (Conference)
    CFD4NRS-7 OECD-NEA & IAEA Workshop, 04.-06.09.2018, Shanghai, China
  • Nuclear Engineering and Design 348(2019), 1-13
    DOI: 10.1016/j.nucengdes.2019.04.007

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  • Secondary publication expected from 08.04.2020

Permalink: https://www.hzdr.de/publications/Publ-27711
Publ.-Id: 27711


Cfd modelling of flashing instability in natural circulation cooling systems

Liao, Y.; Schuster, C.; Hu, S.; Lucas, D.
Passive cooling systems driven by natural circulation are common design features of proposals for advanced reactors. The natural circulation systems are inherently more unstable than forced circulation ones due to its nonlinear nature and low driving force. Any disturbance, e.g. flashing or boiling inception, in the driving force will affect the flow which in turn will influence the driving force leading to an oscillatory behavior. Owing to safety concerns, flashing instability particularly for advanced boiling water reactors has been broadly investigated, and many test facilities have been constructed in the past. A number of numerical analyses of experimental test cases are available. Nevertheless, there exists a need to update the method from one-dimensional system codes to high-resolution computational fluid dynamics (CFD). In the present work flashing-induced instability behavior and flow pattern in the riser of the GENEVA facility, which is a downscale of a reactor containment passive cooling system, is investigated using the commercial CFD code ANSYS CFX. A two-fluid model is adopted for the unstable turbulent gas-liquid flow, and the HZDR baseline closure is used to model interphase mass, momentum, heat transfer as well as bubble-induced turbulence. The simulated fluid temperature, pressure and local void fraction at different heights of the riser are compared with the measured ones. The limitation and possibility of the CFD technique for such complex two-phase scenarios are discussed, and suggestions for improving the predictability of simulations are made.
  • Contribution to proceedings
    26th International Conference on Nuclear Engineering, ICONE26, 23.-26.07.2018, Hammersmith, London, England
  • Lecture (Conference)
    26th International Conference on Nuclear Engineering, ICONE26, 23.-26.07.2018, Hammersmith, London, England

Permalink: https://www.hzdr.de/publications/Publ-27710
Publ.-Id: 27710


Simulations of ultrafast X-ray laser experiments

Fortmann-Grote, C.; Andreev, A. A.; Appel, K.; Branco, J.; Briggs, R.; Bussmann, M.; Buzmakov, A.; Garten, M.; Grund, A.; Huebl, A.; Jurek, Z.; Loh, N. D.; Nakatsutsumi, M.; Samoylova, L.; Santra, R.; Schneidmiller, E. A.; Sharma, A.; Steiniger, K.; Yakubov, S.; Yoon, C.; Yurkov, M. V.; Zastrau, U.; Ziaja-Motyka, B.; Mancuso, A. P.
Simulations of experiments at modern light sources, such as optical laser laboratories, synchrotrons, and free electron lasers, become increasingly important for the successful preparation, execution, and analysis of these experiments investigating ever more complex physical systems, e.g. biomolecules, complex materials, and ultra-short lived states of matter at extreme conditions. We have implemented a platform for complete start-to-end simulations of various types of photon science experiments, tracking the radiation from the source through the beam transport optics to the sample or target under investigation, its interaction with and scattering from the sample, and registration in a photon detector. This tool allows researchers and facility operators to simulate their experiments and instruments under real life conditions, identify promising and unattainable regions of the parameter space and ultimately make better use of valuable beamtime. In this paper, we present an overview about status and future development of the simulation platform and discuss three applications: 1.) Single-particle imaging of biomolecules using x-ray free electron lasers and optimization of x-ray pulse properties, 2.) x-ray scattering diagnostics of hot dense plasmas in high power laser-matter interaction and identification of plasma instabilities, and 3.) x-ray absorption spectroscopy in warm dense matter created by high energy laser-matter interaction and pulse shape optimization for low-isentrope dynamic compression.
Keywords: XFEL, ultrafast, simulation, imaging, scattering, X-ray, biomolecules, warm dense matter
  • Contribution to proceedings
    SPIE Optics + Optoelectronics (2017), 20.06.2017, Praha, Česká republika
    SPIE 10237, Advances in X-ray Free-Electron Lasers Instrumentation IV, 978-1-5106-0975-4; 978-1-5106-0976-1
    DOI: 10.1117/12.2270552

Permalink: https://www.hzdr.de/publications/Publ-27709
Publ.-Id: 27709


Challenges in predicting the role of water chemistry in flotation through simulation with an emphasis on the influence of electrolytes

Michaux, B.; Rudolph, M.; Reuter, M. A.
As the mining industry is facing an increasing number of issues related to its fresh water consumption, a series of water-saving strategies are progressively being implemented in the processing plants, such as increasing the recirculation of process water. This recirculation is associated with a modification of the process water chemistry, which can be detrimental to the process performance, in particular flotation. This modification is, unfortunately, hardly predictable and often constitutes an obstacle to the implementation of the highly-needed water-saving strategies. However, a large amount of knowledge has been accumulated over the years to better understand how the process water chemistry can affect different parts of the flotation process, yet much of this knowledge still needs to be digitalized in a practical and suitable form to be of use in mineral processing simulators. Such digitalization requires the linking of water properties to the flotation process parameters, in particular the flotation kinetics of the different particles present in the system. This paper discusses a variety of mechanisms through which electrolytes can modify the flotation performance, and how those mechanisms translate into a modification of the flotation kinetics when this link can be made. A series of missing relationships needed for the knowledge digitalization in mineral processing simulators are being highlighted throughout this paper, hence addressing the challenge of predicting the role of electrolytes on the flotation plant performance through simulation.
Keywords: Water chemistry; Electrolytes; Solution thermodynamics; Flotation; Flotation kinetics.

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  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-27708
Publ.-Id: 27708


Reprocessing of a southern Chilean Zn tailing by flotation - a case study

Babel, B.; Penz, M.; Schach, E.; Böhme, S.; Rudolph, M.
The reprocessing of tailings can have economic and environmental benefits compared to the processing of primary ore deposits. In this paper we present the characterization of a tailings dam in southern Chile by means of mineralogical and geochemical investigations focusing on sphalerite and trace elements with the aim to investigate a potential reprocessing. The assessment is followed by a flotation study, focusing on the recovery of sphalerite with a high selectivity towards sulfidic and non-sulfidic gangue minerals. An in-depth analysis of a selected test based on mineral liberation analysis data is used to refine the liberation, concentration and flotation weighting function for future investigations.
Keywords: Geometallurgy; Flotation; Sphalerite; Tailings; Reprocessing

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Permalink: https://www.hzdr.de/publications/Publ-27707
Publ.-Id: 27707


Bioremediation of uranium contaminated sites from former mining activities by microorganisms – a microscopic and spectroscopic approach.

Krawczyk-Bärsch, E.; Gerber, U.; Steudtner, R.; Müller, K.; Moll, H.; Rossberg, A.; Merroun, M. L.
Environmental pollution by metals and radionuclides is one of the biggest challenges which have to be solved globally. For in situ remediation of uranium contaminated waste waters and environments from activities such as uranium mining and uranium processing, microorganisms could be important due to their ability to immobilize radionuclides and heavy metals. To improve bioremediation strategies based on a better understanding of binding mechanisms on the molecular level we applied uranium interaction experiments with selected microorganisms from the former uranium mining site Königstein (Germany). Acidovorax facilis, the Gram-negative Betaproteobacteria, was one of the microorganisms used for our experiments. It is an aerobic and widely distributed strain in nature and commonly found in soils but also in the mine water of uranium mines. The present work describes a multidisciplinary approach combining wet chemistry, transmission electron microscopy, and spectroscopy .The results reveal that the local coordination of uranium associated with the cells of A. facilis depends upon time of incubation. Uranium biosorption by outer membrane lipopolysaccharides containing phosphoryl residues was observed within the first hours of contact between the cells and uranium. By increasing the incubation time up to 24 h the implication of carboxyl groups within the cell wall peptidoglycan was proved in addition to phosphoryl groups. To a lower extend, uranium is also coordinated to phosphoryl groups of the intracellular polyphosphate granules. This study showed that different cell compartments play a major role in the sequestration of uranium. Our findings contribute to a better understanding of the mechanisms of microbial response to uranium and demonstrate that A. facilis may play an important role in predicting the fate and transport of uranium in uranium-contaminated sites by being a suitable candidate for bioremediation purposes.
Keywords: Uranium, A. facilis, sorption, TRLFS, ATR FT-IR, TEM
  • Lecture (Conference)
    19th International Conference on Heavy Metals in the Environment (ICHMET 2018),, 22.-25.07.2018, Athens, U.S.

Permalink: https://www.hzdr.de/publications/Publ-27706
Publ.-Id: 27706


Why do secondary cracks preferentially form in hot-rolled ODS steels in comparison with hot-extruded ODS steels?

Das, A.ORC; Viehrig, H. W.; Altstadt, E.ORC; Bergner, F.ORC; Hoffmann, J.ORC
Secondary cracks are known to absorb energy, retard primary crack propagation and initiate at lower loads than primary cracks. They are observed more often in hot-rolled than in hot extruded ODS steels. In this work, the microstructural factors responsible for this observation are investigated. Better understanding of these factors can lead to tailoring of im-proved ODS steels. Fracture toughness testing of two batches of 13Cr ODS steel, one hot-rolled and the other hot-extruded, was carried out. The fracture behaviour of secondary cracks was investigated using scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD). Crystallographic texture and grain morphology play a predominant role in preventing secondary cracks in hot-extruded ODS steels. At lower temperatures, secondary cracks occur predominantly via transgranular cleavage. The fracture mode changes to ductile and intergranular at higher temperatures.
Keywords: ODS steel, fracture behaviour, anisotropy, intergranular fracture, secondary cracking, delamination
Related publications
Why are hot-rolled ODS steels more prone to secondary … (Id 28114) is an alternate identifier of this publication

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Permalink: https://www.hzdr.de/publications/Publ-27705
Publ.-Id: 27705


Characterizing the Ionization Potential Depression in Dense Carbon Plasmas with High-Precision Spectrally Resolved X-ray Scattering

Kraus, D.; Bachmann, B.; Barbrel, B.; Falcone, R. W.; Fletcher, L. B.; Frydrych, S.; Gamboa, E. J.; Gauthier, M.; Gericke, D. O.; Glenzer, S. H.; Göde, S.; Granados, E.; Hartley, N. J.; Helfrich, J.; Lee, H. J.; Ravasio, A.; Nagler, B.; Schumaker, W.; Vorberger, J.; Döppner, T.
We discuss the possibility of obtaining highly precise measurements of the ionization potential depression in dense plasmas with spectrally resolved X-ray scattering, while simultaneously determining the electron temperature and the free electron density. A proof-of-principle experiment at the Linac Coherent Light Source, probing isochorically heated carbon samples, demonstrates the capabilities of this method and motivates future experiments at X-ray free electron laser facilities.

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Permalink: https://www.hzdr.de/publications/Publ-27704
Publ.-Id: 27704


High energy resolution X-ray spectroscopy of actinide nanomaterials

Kvashnina, K. O.
This contribution will provide a brief overview of applications of advanced X-ray spectroscopic techniques that take advantage of the resonant inelastic X-ray scattering (RIXS) in the hard and tender X-ray range and have recently become available for studying the electronic structure of actinides at the synchrotron facilities. We will focus on the high-energy-resolution fluorescence detection (HERFD) X-ray absorption near edge structure (XANES) and RIXS spectroscopies at the U, Th and Pu L3 edges of actinide (hydroxo-) oxide nanoparticles [1–4]. The experiments were performed at the Rossendorf Beamline (ROBL) at the ESRF, dedicated to the actinides science, where we recently installed a novel X-ray emission spectrometer [5] with ground-breaking detection limits. We will show how the detail information about local and electronic structure of actinide nanomaterials can be obtained, including information on the electron-electron interactions, hybridization between molecular orbitals, the nature of their chemical bonding, and the occupation and the degree of the f-electron localization.
The experimental spectral features has been analyzed using a number of theoretical methods, such as the full multiple scattering (FEFF) and ab-initio finite difference method near-edge structure (FDMNES) codes. In connection with presented results, the capabilities and limitations of the experimental techniques and theoretical methods will be discussed
  • Lecture (Conference)
    ATAS Workshop, 06.-09.11.2018, Nice, France

Permalink: https://www.hzdr.de/publications/Publ-27703
Publ.-Id: 27703


High energy resolution X-ray spectroscopy of actinide nanomaterials

Kvashnina, K. O.
Actinide nanomaterial research with cutting-edge effort in synthesis, processing and atomic-scale characterization is a fascinating and a rapidly progressing field of science. Experts around the world develop highly controllable synthesis approaches, use more sensitive characterization tools and finally improve models and theories to explain the experimental observations.
This contribution will provide an overview of advanced X-ray spectroscopic techniques that take advantage of the resonant inelastic X-ray scattering (RIXS) in the hard and tender X-ray range and have become available for studying the electronic structure of actinides at the syn-chrotron facilities1–6. We will show latest results of actinide (hydroxo-) oxide nanoparticles stud-ies obtained by high-energy-resolution fluorescence detection (HERFD) X-ray absorption near edge structure (XANES) and RIXS spectroscopies (Fig.1.) at the U, Th and Pu L3 and M4,5 edges. The experiments were performed at the Rossendorf Beamline (ROBL) at the ESRF, where we recently installed a novel X-ray emission spectrometer7 with ground-breaking detection limit. We will show how the detail information about local and electronic structure of actinide nanomaterials can be obtained, including information on the electron-electron interactions, hybridization between molecular orbitals, the nature of their chemical bonding, and the occupation and the degree of the f-electron localization. The experimental spectral features have been analyzed using a number of theoretical methods. It might be of interest for fundamental research in chemistry and physics of actinide systems as well as for the applied science
  • Lecture (Conference)
    Advanced Techniques in Actinide Spectroscopy (ATAS2018), 06.-09.11.2018, Nice, France

Permalink: https://www.hzdr.de/publications/Publ-27702
Publ.-Id: 27702


The origin of low bandgap and ferroelectricity of a co-doped BaTiO3

Phuyal, D.; Das, S.; Mukherjee, S.; Jana, S.; Kvashnina, K. O.; Sarma, D. D.; Karis, O.; Rensmo, H.; Butorin, S. M.
We recently demonstrated a new low bandgap ferroelectric material based on BaTiO3. The co-doping of BaTiO3 exhibited robust spontaneous electrical polarization with bandgap values suitable for visible light absorption for application in optoelectronic devices. In this study, the valence and conduction bands are investigated with a combination of x-ray spectroscopies and DFT calculations. The local electronic structure and coordination of BaTi1-x(Mn1/2Nb1/2)xO3 is studied by means of x-ray absorption at the Ti K, Mn K, and O K edges. The spectroscopic evidence suggests only small distortions to the parent tetragonal ferroelectric system, reducing of the bandgap through compositional doping without compromising ferroelectricity to a large extent. The Ti K pre-edge features in particular, which are sensitive to site coordination and an indication of Ti off-centering within the Ti-O6 octahedra, shows modest changes with doping and strongly corroborates with our measured polarization values. Resonant photoemission spectroscopy results reveal newly created Mn d bands that hybridize with O 2p as well as additional valence band edge states with predominantly Mn d character. Through various x-ray spectroscopic techniques, we reveal the electronic structure that allows the compound to retain its ferroelectricity while reducing the bandgap

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Permalink: https://www.hzdr.de/publications/Publ-27701
Publ.-Id: 27701


Effect of time–modulated magnetic fields on the solidification structure and extrusion properties of wrought aluminium

Räbiger, D.; Resewski, C.; Müller, S.; Willers, B.; Reimers, W.; Eckert, S.
The adjustment of fine grain morphologies has been approved to be a crucial issue for improving characteristics and properties of cast and wrought aluminium alloys. Several methods are known to achieve grain refinement in solidification processes: add-on of grain refiners, rapid cooling conditions, mechanical or electromagnetic stirring or ultrasonic treatment.
AC magnetic fields provide a contactless method to control the flow inside a liquid metal and the grain size of the solidified ingot. Many studies have shown that beneficial effects like a distinct grain refinement or the promotion of a transition from a columnar to an equiaxed dendritic growth (CET) can be obtained. However, electromagnetically-driven melt convection may also produce segregation freckles on the macroscale. The achievement of superior casting structures needs a well-aimed control of melt convection during solidification.
Previous investigations considered the use of time-modulated AC magnetic fields to control the heat and mass transfer at the solidification front. It has been shown recently under laboratory conditions that an accurate tuning of the magnetic field parameters can avoid segregation effects and homogenize the mechanical properties.
This present study examines the directional solidification of commercial wrought aluminium alloys from a water-cooled copper chill. Rotating time-modulated magnetic fields were used to agitate the melt. The impact of flow on the resulting macro and micro structure are investigated. The solidified structure was reviewed in comparison to an unaffected solidified ingot and ingot prepared with chemical grain refiner. In addition results from extrusion process experiments are introduce. Our results demonstrate the potential of time–modulated magnetic fields to control the grain size, the formation of intermetallic phases and the morphology and distribution of pores.
Keywords: wrought aluminum alloy, time modulated magnetic field, bar extrusion
  • Lecture (Conference)
    The 9th International Symposium on Electromagnetic Processing of Materials, 14.-18.10.2018, Hyogo, Japan
  • Contribution to proceedings
    The 9th International Symposium on Electromagnetic Processing of Materials (EPM2018), 14.-18.10.2018, Hyogo, Japan
  • Open Access Logo IOP Conference Series: Materials Science and Engineering 424(2018), 012039
    DOI: 10.1088/1757-899X/424/1/012039

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Permalink: https://www.hzdr.de/publications/Publ-27700
Publ.-Id: 27700


Trends in valence band electronic structure of mixed uranium oxides

Kvashnina, K. O.; Kowalski, P. M.; Butorin, S. M.; Leinders, G.; Pakarinen, J.; Bes, R.; Li, H.; Verwerft, M.
Valence band electronic structure of mixed uranium oxides (UO2, U4O9, U3O7, U3O8, b-UO3) has been studied by the resonant inelastic X-ray scattering (RIXS) technique at the U M5 edge and by computational methods. We show here that the RIXS technique and recorded U 5f - O 2p charge transfer excitations can be used to proof the validity of theoretical approximations.

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Permalink: https://www.hzdr.de/publications/Publ-27699
Publ.-Id: 27699


Influence of Al-alloy composition on the potential of forced convection to reduce grain size and prevent macrosegregation

Räbiger, D.; Willers, B.; Eckert, S.
In addition to alloy composition, the grain size and a homogeneous phase distribution plays a major role to adjust the properties of cast and wrought aluminium alloys. To achieve grain refinement in solidification processes several methods are common: add-on of grain refiners, rapid cooling conditions, mechanical or electromagnetic stirring, or ultrasonic treatment.
The generation of an additional forced flow in the melt offers the possibility to control the grain size without chemical additives.
AC magnetic fields permit a contactless method to generate such forced flow in the liquid metal. Even more: It is possible to control the flow inside the bulk and tune the grain size of the solidified metal. Many studies have shown the complex interaction of magnetic field and melt flow and between melt flow and solidification structure. Therefore, a profound understanding of the mechanisms and well-justified flow structures in space and time are necessary to produce superior casting structures.
In this presentation experimental results are shown to understand the impact of alloy composition on the grain size and phase distribution for different flow conditions. To typify different solidification behaviors we compare various compositions. For this study pure aluminium, wrought aluminium alloy and an AlSi7-alloy was used. Our results demonstrate the restriction of meaningful implementation in low-alloy and the potential to control the grain size in wrought and cast alloys.
Keywords: grain refinement, forced convection, electromagnetic stirring, aluminium alloy, macrosegregation
  • Lecture (Conference)
    The 7th International Conference on Solidification and Gravity, 03.-06.09.2018, Miskolc - Lillafüred, Hungary
  • Contribution to proceedings
    The 7th International Conference on Solidification and Gravity, 03.-06.09.2018, Miskolc - Lillafüred, Hungary
    Proceedings of the 7th International Conference on Solidification and Gravity

Permalink: https://www.hzdr.de/publications/Publ-27698
Publ.-Id: 27698


Flow structure optimization and the impact on the solidification structure

Räbiger, D.; Willers, B.; Eckert, S.
The adjustment of fine grain morphologies has been approved to be a crucial issue for improving characteristics and properties of cast and wrought aluminium alloys. Several methods are known to achieve grain refinement in solidification processes: add-on of grain refiners, rapid cooling conditions, mechanical or electromagnetic stirring, or ultrasonic treatment.
AC magnetic fields provide a contactless method to control the flow inside a liquid metal and the grain size of the solidified ingot. Many studies have shown that beneficial effects like a distinct grain refinement or the promotion of a transition from a columnar to an equiaxed dendritic growth (CET) can be obtained. However, electromagnetically-driven melt convection may also produce segregation freckles on the macroscale. The achievement of superior casting structures needs a well-aimed control of melt convection during solidification, which in turn requires a detailed knowledge of the flow structures and a profound understanding of the complex interaction between melt flow, temperature and concentration field.
Previous investigations considered the use of time-modulated AC magnetic fields to control the heat and mass transfer at the solidification front [1, 2]. It has been shown recently under laboratory conditions, that an accurate tuning of the magnetic field parameters can avoid segregation effects [3] and homogenize the mechanical properties [4].
This present study examines the directional solidification of commercial cast and wrought aluminium alloys from a water-cooled copper chill. Rotating magnetic fields were used to agitate the melt. The application of different stirring strategies, e.g. time-modulated magnetic fields, reveals the impact of diverse flow conditions on the resulting macro and micro structure. The solidified structure was reviewed in comparison to an unaffected solidified ingot. Our results demonstrate the potential of magnetic fields to control the grain size and the formation of segregation freckle. In particular, time–modulated rotating fields show their capability to homogenize both the grain size distribution and phase distribution.
  • Lecture (Conference)
    The Third Russian Conference on Magnetohydrodynamics, 18.-21.06.2018, Perm, Russland

Permalink: https://www.hzdr.de/publications/Publ-27697
Publ.-Id: 27697


Competitive adsorption of ZrO2 nanoparticle and alkali cations (Li+ – Cs+) on muscovite (001)

Qiu, C.; Eng, P. J.; Hennig, C.ORC; Schmidt, M.ORC
We studied the adsorption behavior of ZrO2 nanoparticles on muscovite (001) surface in the presence of cations from the alkali series (Li+, Na+, K+, Rb+ and Cs+). The results of surface X-ray diffraction, i.e. crystal truncation rod and resonant anomalous X-ray reflectivity in combination with AFM images, shows that the sorption of ZrO2 nanoparticles is significantly affected by the binding mode of alkali ions on the muscovite (001) surface. From solutions containing alkali ions binding as outer sphere surface complexes (i.e. Li+ and Na+), higher uptake of Zr4+ is observed corresponding to the binding of larger nanoparticles, which relatively easily replaces the loosely bound alkali ions. However, Zr4+ uptake in solutions containing alkali ions binding as inner sphere surface complexes (i.e. K+, Rb+, and Cs+) is significantly lower and smaller nanoparticles are found at the interface. In addition, uptake of Zr4+ in the presence of inner sphere bound cations displays a strong linear relationship with hydration energy of the coexisting alkali ion. The linear trend can be interpreted as competitive adsorption between ZrO2 nanoparticles and inner sphere bound alkali cations, which are replaced on the surface and undergo rehydration after release to the solution. The rehydration of alkali ion gives rise to a large energy gain, which dominates the reaction energy of the competitive adsorption process. The competitive adsorption mechanism of ZrO2 nanoparticle and alkali ions is discussed comprehensively to highlight the potential relationship between the hydration effect of alkali ions and the effect of charge density of the nanoparticles.
Keywords: Surface X-ray diffraction, zirconium, muscovite, CTR, RAXR, nanoparticles, sorption

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Permalink: https://www.hzdr.de/publications/Publ-27696
Publ.-Id: 27696


Leveraging extreme laser-driven magnetic fields for gamma-ray generation and pair production

Jansen, O.; Wang, T.; Stark, D. J.; D'Humieres, E.; Toncian, T.; Arefiev, A. V.
he ability of an intense laser pulse to propagate in a classically over-critical plasma through the phenomenon of relativistic transparency is shown to facilitate the generation of strong plasma magnetic fields. Particle-in-cell simulations demonstrate that these fields significantly enhance the radiation rates of the laser-irradiated electrons, and furthermore they collimate the emission so that a directed and dense beam of multi-MeV gamma-rays is achievable. This capability can be exploited for electron-positron pair production via the linear Breit-Wheeler process by colliding two such dense beams. Presented simulations show that more than 103 pairs can be produced in such a setup, and the directionality of the positrons can be controlled by the angle of incidence between the beams.
Keywords: high energy radiationlaser accelerationpair creationplasmaplasma channelrelativistic transparencyultra-high magnetic fields

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Permalink: https://www.hzdr.de/publications/Publ-27694
Publ.-Id: 27694


Laser-driven strong magnetostatic fields with applications to charged beam transport and magnetized high energy-density physics

Santos, J. J.; Bailly-Grandvaux, M.; Ehret, M.; Arefiev, A. V.; Batani, D.; Beg, F. N.; Calisti, A.; Ferri, S.; Florido, R.; Forestier-Colleoni, P.; Fujioka, S.; Gigosos, M. A.; Giuffrida, L.; Gremillet, L.; Honrubia, J. J.; Kojima, S.; Korneev, P.; Law, K. F. F.; Marquès, J.-R.; Morace, A.; Mossé, C.; Peyrusse, O.; Rose, S.; Roth, M.; Sakata, S.; Schaumann, G.; Suzuki-Vidal, F.; Tikhonchuk, V. T.; Toncian, T.; Woolsey, N.; Zhang, Z.
Powerful nanosecond laser-plasma processes are explored to generate discharge currents of a few 100 kA in coil targets, yielding magnetostatic fields (B-fields) in excess of 0.5 kT. The quasi-static currents are provided from hot electron ejection from the laser-irradiated surface. According to our model, which describes the evolution of the discharge current, the major control parameter is the laser irradiance Ilasλlas2. The space-time evolution of the B-fields is experimentally characterized by high-frequency bandwidth B-dot probes and proton-deflectometry measurements. The magnetic pulses, of ns-scale, are long enough to magnetize secondary targets through resistive diffusion. We applied it in experiments of laser-generated relativistic electron transport through solid dielectric targets, yielding an unprecedented 5-fold enhancement of the energy-density flux at 60 μm depth, compared to unmagnetized transport conditions. These studies pave the ground for magnetized high-energy density physics investigations, related to laser-generated secondary sources of radiation and/or high-energy particles and their transport, to high-gain fusion energy schemes, and to laboratory astrophysics.

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Permalink: https://www.hzdr.de/publications/Publ-27693
Publ.-Id: 27693


Transient Modelling of Wire-Mesh Sensor

Dias, F. A.; Schleicher, E.; Da Silva, M. J.ORC; Hampel, U.ORC
Wire-Mesh sensor (WMS) is a device to measure transient phase fraction distributions of multiphase fluids, e.g. in a cross-section of a pipe. It has an enormous potential to be applied in many fields, i.e. chemical, energy and oil processing. However, some questions about its operational behavior are difficult to answer with experiments only. Therefore, we present in this paper a new finite element model of a capacitive WMS that is able to solve the transient current end electric field of the system. In this way, the model is coupled with an electrical circuit to amplify the currents flowing on the receiver electrodes allowing direct comparison with experimental data. In order to validate this approach, an experiment with deionized water was carried out and compared with two models: finite element model; and an electric circuit model, where the fluid impedance is considered as a capacitor with two parallel plates.
Keywords: Finite Element Method, Numerical model, Wire-Mesh Sensor
  • Contribution to proceedings
    9th World Congress on Industrial Process Tomography, 02.-06.09.2018, Bath, United Kingdom
    9th World Congress on Industrial Process Tomography, 978-0-853-16356-5
  • Lecture (Conference)
    9th World Congress on INDUSTRIAL PROCESS TOMOGRAPHY, 02.-06.09.2018, City of Bath, England

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Permalink: https://www.hzdr.de/publications/Publ-27692
Publ.-Id: 27692


Validation of a closure model framework for turbulent bubbly two-phase flow in different flow situations

Krepper, E.; Rzehak, R.; Lucas, D.
In the present paper a set of closure relations for interphase momentum exchange and for bubble-induced turbulence within the Euler-Euler framework is presented and validated against a set of tests performed at the HZDR-facility MT-Loop. The facility was equipped with wire-mesh sensors that allow cross sectional distributions of gas fraction, gas velocity, and bubble sizes to be measured at different distances from the gas injection.
The radial gas fraction profile of fully developed turbulent vertical upward bubbly flow in a pipe is the result of the ratio of the radial force components of the so-called non-drag forces and can be used for model validation. However, only the ratio, not the absolute value of the bubble forces can be tested in this way. In the present paper more detailed information from the experiment is exploited by consideration of the evolution of gas fraction distribution particularly after the gas injection region. The change of cross sectional gas volume fraction distribution is the result of the action of non-drag forces.
In addition to vertical pipe flow tests further insight is obtained from the investigation of the effect of a slight tube inclination which shifts the gas distribution. Here the disturbance of the cylindrical symmetry of a vertical pipe gives hints on the absolute value of the non-drag force components.
The results show that the presented model framework at least is able to describe the phenomena qualitatively. Possible reasons for quantitative deviations are discussed and require further investigations.
Keywords: CFD, two phase flow, Euler-Euler, closure model, validation

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Permalink: https://www.hzdr.de/publications/Publ-27691
Publ.-Id: 27691


Real space bonding and stability analysis of tetravalent f-element complexes with N-, O-donor ligands

Kloditz, R.; Radoske, T.; Patzschke, M.; Stumpf, T.
N-/O-donor ligands are promising complexing ligands for actinides in high-level liquid wastes. Especially the covalency of the An–N/O bonds and a comparison to lanthanides, e.g. Ce, is of interest for these complexes. Thus, the bond character for [M(salen)2] with M = Ce, Th, Pa, U, Np, Pu was investigated. Furthermore the stability of the complexes is compared and correlated with the bonding character.
Keywords: real-space bonding analysis, stability analysis, DFT, actinides, Schiff bases
  • Poster
    16th International Congress of Quantum Chemistry, 18.-23.06.2018, Menton, Frankreich
  • Poster
    Summer School on Modern Wavefunction Methods, 30.09.-05.10.2018, Gelsenkirchen, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-27690
Publ.-Id: 27690


Investigation of a wetland contaminated by uranium mine tailings in Central France

Fichtner, A.; Sachs, S.; Rossberg, A.; Scheinost, A. C.; Arnold, T.; Montavon, G.; Stumpf, T.
The release of uranium from mine tailings may present a hazard to the environment, which is the reason for the monitoring of the relevant storage sites in many countries. Studying the behavior of released radionuclides at these sites serves to better estimate the local risk and can help to improve the understanding of the geochemistry of the involved contaminants, e.g. for the application in transport modelling.
The storage site Roffin, located in the Region of Auvergne, France, contains approximately 30 000 t of mill tailings from the adjacent processing plant of the same name, which operated from 1947 to 1956. After the shutdown of the plant, the responsible operator has remodeled the site several times over the decades, in order to meet updated environmental standards [1].
Recent gamma-ray surveys have shown elevated radiation levels alongside a creek downstream of the storage site, especially in a wetland area in some two hundred meters distance of the site. Drill cores taken in this area show uranium concentrations up to 2000 ppm in the upper 30 cm, with peak concentrations in a whitish,clayey layer with a thickness of about 5 cm at a depth of 20 cm. Besides this anomalous layer, the soil is of the histosol type, with very high contents of organic matter and mostly saturated with water. The goal of our study is to identify the involved uranium species in the solid and aqueous phases, in order to understand the influence of discharge history and geochemistry on the risk presented by this contamination.
Sequential extractions performed on the different layers of the soil following the protocol of Tessier et al. [2] indicate a majority of the uranium to be bound to soil organic matter. Yet scanning electron microscopy analysis (SEM) of the white layer shows the presence of particles containing high uranium concentrations with sizes around 10 μm. Energy dispersive X-ray spectra (EDS) of some of these particles give compositions corresponding to a specific mineral processed in the plant, which is Parsonsite [Pb2(UO2)(PO4)2]. Dating the soil with the C-14 of the soil organic matter and the depth profile of Cs-137 from nuclear fallout further suggests that the origin of the white layer is connected to the active period of the site. X-ray absorption spectroscopy performed on the soil shows a variable distribution of U(IV) and U(VI) in the different layers. Porewater obtained by centrifugation contains uranium concentrations up to 1000 ppb.
Further studies aim to quantify the distribution of uranium between the different solid phases of the soil, as well as the identification of the main species in the porewater.

[1] Himeur, N., Andres, C.: Bilan environnemental - Sites miniers du Puy-de-Dôme. AREVA Operational Report (2010).
[2] Tessier, A., Campbell, P.G.C., Bisson, M.: Sequential Extraction Procedure for the Speciation of Particulate Trace Metals. Anal. Chem. (1979) Issue 51, pp. 844-851.
Keywords: Uranium, wetland, mine tailing, speciation, characterization
  • Contribution to proceedings
    RadChem 2018-18th Radiochemical Conference, 13.-18.05.2018, Mariánské Lázně, Czech Republic
    Czech Chemical Society Symposium Series, 18th Radiochemical Conference, Mariánské Lázně, Czech Republic, 13-18 May 2018, Booklet of Abstracts, 214
  • Poster
    RadChem 2018-18th Radiochemical Conference, 13.-18.05.2018, Mariánské Lázně, Czech Republic
  • Poster
    8. RCA-Workshop, 12.-14.06.2018, Dresden, Deutschland
  • Poster
    International Conference Uranium Biogeochemistry, 21.-26.10.2018, Monte Veritá Ascona, Switzerland

Permalink: https://www.hzdr.de/publications/Publ-27689
Publ.-Id: 27689


Intensified deaeration by means of Rotating Packed Beds

Gross, K.; Bieberle, A.; de Beer, M.; Schmuhl, R.; Skiborowski, M.; Górak, A.
Metal piping and equipment corrosion related to the presence of oxygen is a severe problem in the industry. It may lead to longer down times or a replacement of the equipment, as a consequence additional maintenance effort increases the production costs.
Commonly used equipment types for the deaeration in the chemical industry are (bulky) vacuum tower de-gasifiers or forced draft degasifiers.
However, acquiring the necessary low oxygen concentrations is challenging.
Application of Rotating Packed Beds (RPBs) allows for a high removal rate of oxygen for less than <50 ppb
Equipment size reduction by a factor of 6 to 9, due to the increased volumetric gas-liquid mass transfer rates.
Keywords: Rotating Packed Beds, Process Intensification
  • Poster
    A journey through the world of salt: past, present and future, 12.07.2018, Enschede, Niederlande

Permalink: https://www.hzdr.de/publications/Publ-27687
Publ.-Id: 27687


Elucidating the impact of elevated temperature on the complexation of Cm(III) and Eu(III) with phosphate ions by luminescence spectroscopy

Jordan, N.; Demnitz, M.; Lösch, H.; Starke, S.; Brendler, V.; Huittinen, N.
Orthophosphate ions (H2PO4−, HPO42−, and PO43−) are ubiquitous in the environment and may originate from the natural decomposition of rocks and minerals (e.g. monazite or apatite), agricultural runoff, or from phosphate fertilizer plants. Solid phosphate monazites are one of the most important ore bodies for the recovery of REE[1], while future monazite applications may involve their use as immobilization matrices for specific HLW streams.[2] Among the inorganic ligands, phosphates are strong complexants and can be expected to influence the speciation of dissolved contaminants when present in solution. However, very little data is available on the complexation of actinides and lanthanides with aqueous phosphates, even though they precede any aqueous synthesis of monazite ceramics and are expected to occur in natural waters, in the proximity of monazite-containing high-level waste repositories as well as in the processing of rare earth elements.
The existing data also suffers from an almost complete absence of independent spectroscopic validation of the stoichiometry of the proposed complexes. Furthermore, there are no studies dealing with the impact of elevated temperatures on An/Ln complexation with aqueous phosphates, despite the relevance of high temperatures both in the proximity of heat-generating HLW repositories and in REE leaching from monazites minerals.

In this study, the complexation of Cm(III) (5×10−7 M) and Eu(III) (5×10−6 M) was investigated by means of laser-induced luminescence spectroscopy as a function of the total phosphate concentration (0–0.5 M Σ(PO4)) using NaClO4 as a background electrolyte (I = 0.5–3.1 M), in the temperature range from 25 to 80 °C. Experiments were conducted in the acidic pH range (−log[H+] = 1 and 2.5) to avoid the precipitation of solid Cm/Eu rhabdophane (MePO4×nH2O). The formation of MeH2PO42+, Me(H2PO4)2+, and Me(HPO4)+ was observed, depending on the solution pH and the total phosphate concentration.
Upon increasing both the ionic strength and temperature, complexation was found to be promoted.[3] By applying the specific ion interaction theory (SIT), the obtained conditional constants at varying ionic strengths and temperatures were extrapolated to infinite dilution (log β0). The molal standard enthalpy of reaction ΔRHm° (assumed constant between 25 to 80 °C) and molal standard entropy of reaction ΔRSm° were derived by using the Van’t Hoff equation.

The new thermodynamic data derived in this fundamental study will support the optimization of technological strategies applied to access raw materials and contribute to a fundamental process understanding necessary to critically assess the environmental fate of actinides and lanthanides.
  • Contribution to proceedings
    4th International Workshop on Advanced Techniques in Actinide Spectroscopy (ATAS 2018), 06.-09.11.2018, Nice, France
  • Lecture (Conference)
    4th International Workshop on Advanced Techniques in Actinide Spectroscopy (ATAS 2018), 06.-09.11.2018, Nice, France

Permalink: https://www.hzdr.de/publications/Publ-27686
Publ.-Id: 27686


Zero Overhead Modern C++ for Mapping to Any Programming Model

Huebl, A.ORC; Matthes, A.ORC; Worpitz, B.; Zenker, E.ORC; Widera, R.ORC; Juckeland, G.ORC; Bussmann, M.ORC
Towards exascale computing, today's HPC systems have become heterogeneous and diverse. Accounting for both host and accelerator, the TOP10 supercomputers in 11/2017 alone provided as much as 11 different computing architectures. On top of the hardware follow the accompanying programming models: from directive based, implicit and explicit descriptions up to task-based. Scientific code developers are facing a tough choice as commitment to a specific hardware and/or programming model narrows down potential target systems. With limited development resources but usually multi-decade long project lifetimes, maintaining multiple implementations of the same algorithms to widen platform support is unfeasible for most teams. Alpaka is a standard C++, compile-time meta-programming library providing a unified, explicit, parallel programming model. On typical MPI+X parallelized applications, Alpaka enables developers to describe shared-memory, in-node parallelism. Zero-overhead abstraction is achieved by compile-time specializing C++ templates to native backends (e.g. CUDA, OpenMP, TBB, ...). Alpaka stays with modern C++ as a standardized, widely supported language without introducing pre-processor or pragma-based annotations to the user directly. It naturally allows inlining, kernel fusion and code-reuse on a single-source programming paradigm. With such, abstractions and control within the final software stack are achievable without duplicating implementations leading to a maintainable code base even for large applications.
Keywords: HPC, performance portability, programming model, open source, alpaka, cuda, gpu, openpower, portability, high performance computing
  • Invited lecture (Conferences)
    Platform for Advanced Scientific Computing (PASC) Conference 2018, 02.-04.07.2018, Basel, Switzerland
    DOI: 10.5281/zenodo.1304272

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Permalink: https://www.hzdr.de/publications/Publ-27685
Publ.-Id: 27685


Draft Genome Sequence of Bacillus safensis JG-B5T isolated from a uranium mining waste pile

Fischer, S.; Krause, T.; Jordan, N.; Lederer, F.; Jain, R.
Bacillus safensis JG-B5T was isolated from soil of the uranium mining waste pile Haberland near Johanngeorgenstadt (Saxony, Germany). We report the draft genome sequence of the bacteria strain with 3.7 Mbp, which will provide information about high metal resistant abilities. This can be useful in the bioremediation of metal and metalloid-contaminated environments.

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Permalink: https://www.hzdr.de/publications/Publ-27684
Publ.-Id: 27684


Single Plane Compton Imaging A noval concept for radionuclide imaging

Deneva, B.; Roemer, K.; Enghardt, W.; Pausch, G.; Wagner, A.; Koegler, T.
Radionuclide imaging is a well-established and important diagnostic tool. The collected data contain physiological information as opposed to other traditional anatomical imaging techniques like X-ray computed tomography. The Anger Camera remains the primary device for nuclear medical imaging since its invention in 1957 [1]. However, despite the achieved advance in the imaging quality through the years, there are still performance limitations, resulting from the limited detection efficiency, reduced spatial resolution of highly energetic gamma rays, fixed dependency of the spatial resolution and detection efficiency from the used collimator and others. In order to overcome these limitations, the concept of “Single Plane Compton Imaging” (SPCI) has been proposed [2]. This concept, based on the idea of a “Directional Gamma Radiation Detector” [3] - [4] is now being explored experimentally.
We will present first experimental results obtained with a GAGG scintillator pixel array read out by a digital silicon photomultiplier array. The detector is operated in our laboratory and exposed to gamma radiation emitted from radioactive sources. Information about the source positions is derived from the energy spectra of coincident events in adjacent scintillator pixels.
Keywords: Anger Camera, radionuclide imaging, Single Plane Compton Imaging, GAGG
  • Poster
    Student Research Expo 2018, 4.07.2018, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-27683
Publ.-Id: 27683


Wide acceptance measurement of K/K+ ratio from Ni+Ni collisions at 1.91A GeV

Piasecki, K.; Herrmann, N.; Averbeck, R.; Andronic, A.; Barret, V.; Basrak, Z.; Bastid, N.; Benabderrahmane, M. L.; Berger, M.; Buehler, P.; Cargnelli, M.; Čaplar, R.; Cordier, E.; Crochet, P.; Czerwiakowa, O.; Deppner, I.; Dupieux, P.; Dželalija, M.; Fabbietti, L.; Fodor, Z.; Gasik, P.; Gašparić, I.; Grishkin, Y.; Hartmann, O. N.; Hildenbrand, K. D.; Hong, B.; Kang, T. I.; Kecskemeti, J.; Kim, Y. J.; Kirejczyk, M.; Kiš, M.; Koczon, P.; Korolija, M.; Kotte, R.; Lebedev, A.; Leifels, Y.; Le Fèvre, A.; Liu, J. L.; Lopez, X.; Mangiarotti, A.; Manko, V.; Marton, J.; Matulewicz, T.; Merschmeyer, M.; Münzer, R.; Pelte, D.; Petrovici, M.; Rami, F.; Reischl, A.; Reisdorf, W.; Ryu, M. S.; Schmidt, P.; Schüttauf, A.; Seres, Z.; Sikora, B.; Sim, K. S.; Simion, V.; Siwek-Wilczyńska, K.; Smolyankin, V.; Stoicea, G.; Suzuki, K.; Tymiński, Z.; Wagner, P.; Weber, I.; Widmann, E.; Wiśniewski, K.; Xiao, Z. G.; Xu, H. S.; Yushmanov, I.; Zhang, Y.; Zhilin, A.; Zinyuk, V.; Zmeskal, J.
The FOPI Collaboration at GSI SIS-18 synchrotron measured the charged kaons from central and semi-central collisions of Ni+Ni at the beam energy of 1.91A GeV. We present the distribution of K−/K+ ratio on the plane of energy vs polar angle in the nucleon-nucleon centre-of-mass frame, with and without the subtraction of the contribution of φ(1020) meson decays to the K− yield. The acceptance of the current experiment is substantially wider compared to the previous measurement of the same colliding system. The K−/K+ ratio is expected to be sensitive to the in-medium modifications of basic kaon properties like mass. Recent results obtained by the HADES Collaboration at 1.23A and 1.76A GeV indicate, that no mass-shift effect is needed to explain the difference between energy slopes of charged kaon spectra within uncertainties. The K−/K+ ratios obtained in this experiment, even after correction for the contribution due to the φ(1020) meson decays, decrease with increasing kinetic energy, as generally predicted in models assuming mass modifications.

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Permalink: https://www.hzdr.de/publications/Publ-27681
Publ.-Id: 27681


Precise nuclear data of the 14N(p,γ)15O reaction for solar neutrino predictions

Wagner, L.
The 14N(p,γ)15O reaction is the slowest stage of the carbon-nitrogen-oxygen cycle of hydrogen burning and thus determines its reaction rate. Precise knowledge of its rate is required to improve the model of hydrogen burning in our sun. The reaction rate is a necessary ingredient for a possible solution of the solar abundance problem that led to discrepancies between predictions of the solar standard model and helioseismology. The solar 13N and 15O neutrino fluxes are used as independent observables that probe the carbon and nitrogen abundances in the solar core. This could settle the disagreement, if the 14N(p,γ)15O reaction rate is known with high precision. After a review of several measurements its cross section was revised downward due to a much lower contribution by one particular transition, capture to the ground state in 15O. The evaluated total relative uncertainty is still 7.5%, in part due to an unsatisfactory knowledge of the excitation function over a wide energy range.
The present work reports experimentally determined cross sections as astrophysical S- factor data at twelve energies between 0.357 – 1.292 MeV for the strongest transition, capture to the 6.79MeV excited state in 15O with lower uncertainties than before and at ten energies between 0.479 – 1.202 MeV for the second strongest transition, capture to the ground state in 15O.
In addition, an R-matrix fit is performed to estimate the impact of the new data on the astrophysical relevant energy range. The recently suggested slight S-factor enhancement at the Gamow window could not be confirmed and differences to previous measurements at energies around 1 MeV were observed. The present extrapolated zero-energy S-factors are S679(0) = (1.19±0.10) keV b and SGS(0) = (0.25±0.05) keV b and they are within the uncertainties consistent with values recommended by the latest review.
  • Doctoral thesis
    TU Dresden, 2018
    Mentor: Prof. Dr. Kai Zuber und Privatdozent Dr. Daniel Bemmerer
    111 Seiten
  • Open Access Logo Wissenschaftlich-Technische Berichte / Helmholtz-Zentrum Dresden-Rossendorf; HZDR-092 2018

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Permalink: https://www.hzdr.de/publications/Publ-27680
Publ.-Id: 27680


TwoWayGPBEFoam and oneWayGPBEFoam: open-source Eulerian-QBMM solvers for multiphase

Li, D.; Marchisio, D.; Hasse, C.; Lucas, D.ORC
twoWayGPBEFoam and oneWayGPBEFoam are an open-source meso-scale Eulerian-QBMM solvers for multiphase flows, implemented within the OpenFOAM software framework. Compared with the existing macroscopic Eulerian-Eulerian (E-E) solver twoPhaseEulerFoam, it can predict the size segregation phenomenon and the size-conditioned velocities of the disperse phase. On theoretically grounds, the evolution of the disperse phase in multiphase flows is controlled by the generalized population balance equation (GPBE). The GPBE can be transformed into the moments transport equations and solved by the finite-volume method with higher-order realizable spatial-discretization schemes and time-integration schemes. In order to address the closure problems of the size-conditioned spatial flux, the size-conditioned velocities need to be modelled. In previous works on CFD-PBE coupling, the size-conditioned velocities are assumed to be identical with the disperse phase velocity predicted by the E-E method. In this work, it was modelled by the velocity polynomial approximation (VPA), for which the velocity polynomial coefficients (VPCs) can be obtained from the moments themselves. Therefore, the disperse phase momentum equation in the E-E method is discarded in this approach. Meanwhile, the continuous phase is modelled by the Navier-Stokes equations, and is fully coupled with the moments transport equations of the disperse phase by the phase fraction and the interfacial momentum exchange terms. By several test cases with both one-way and two-way coupling, we show that the results predicted by the oneWayGPBEFoam and twoWayGPBEFoam agree well with the analytical solutions and the existing experimental data.
Keywords: Computational fluid dynamics; Generalized population balance equation; Quadrature method of moments; OpenFOAM

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Permalink: https://www.hzdr.de/publications/Publ-27678
Publ.-Id: 27678


Multiscale-modelling of gas liquid flows – GENTOP

Lucas, D.
In multiphase flows interfaces may span over a wide range of sizes. In a multi fluid approach interfaces smaller as well as larther than the typical size of the numerical grid may occur. While the small interfaces (bubbles and drops) should be represent by smeared phase volume fractions the large structures should be resolved in a CFD simulation. Also transitions between contineous and dispersed morphologies of teh phases may occur.
The lecture discusses the issues for modelling such flows and the basic ideas of the GENTOP concept. Domonstration simulations using the GENTOP concept show the cpabablities of this approach.
Keywords: multiphase, morphology, multi-scale, bubble, drop, seggregated flow, coalescence, breakup
  • Invited lecture (Conferences)
    Lectures on multiphase CFD at Central South University, School of Energy Science and Engineering, 06.-08.06.2018, Changsha, China

Permalink: https://www.hzdr.de/publications/Publ-27677
Publ.-Id: 27677


Two-phase flow experiments and measuring techniques @ HZDR

Lucas, D.
TOPFLOW-experiments on vertical pipes and within the TOPFLOW pressure chamber are presented. Innovative measuring techniques as wire-mesh sensors and ultrafast X-ray tomography provide detailed information on the interfacial structure in gas-liquid flows. Details on these measuring techniques are discussed and experiments on flows under adiabatic conditions as well as flows with phase transfer are presented.
Keywords: wire-mesh sensor, ultrafast X-ray tomography, pipe flow, pressure chamber, TOPFLOW
  • Invited lecture (Conferences)
    Lectures on multiphase CFD at Central South University, School of Energy Science and Engineering, 06.-08.06.2018, Changsha, China

Permalink: https://www.hzdr.de/publications/Publ-27676
Publ.-Id: 27676


The Institute of Fluid Dynamics at HZDR

Lucas, D.
The Institute of Fluid Dynamics within the HZDR was introduced in frame of a lecture series at Central South University inn Changsha, China. Special focus was on the activities of the CFD-department.
Keywords: HZDR, multiphase flow, CFD
  • Invited lecture (Conferences)
    Lectures on multiphase CFD at Central South University, School of Energy Science and Engineering, 06.06.2018, Changsha, China

Permalink: https://www.hzdr.de/publications/Publ-27675
Publ.-Id: 27675


Multiphase flow CFD activities at HZDR

Lucas, D.
The HZDR strategy on the qualification of multiphase CFD in frame of the Euler-Euler-concept is presented. The inhomogeneous MUSIG model is a basic framework for modelling bubbly flows. The baseline model for polydisperse bubbly flows was established at HZDR. For segragated flows the AIAD model can be used. The innovative GENTOP concept allows the consideration of different flow morphologies and transitions between them. Finally the HZDR activities are illustrated by several applications of multiphase CFD on industrial problem.
Keywords: CFD, MUSIG, AIAD, GENTOP, baseline, Euler-Euler
  • Lecture (others)
    Presentation at the Institute of Mechanics, Chinese Academy of Science, 12.06.2018, Beijing, China

Permalink: https://www.hzdr.de/publications/Publ-27674
Publ.-Id: 27674


Multi-fluid models for industrial gas-liquid flows

Lucas, D.
The HZDR concepts for Euler-Euler-modelling of gas-liquid flow are presented. The inhomogeneous MUSIG model is a basic framework for modelling bubbly flows. A baseline model for polydisperse bubbly flows was established at HZDR. For segragated flows the AIAD model can be used. The innovative GENTOP concept allows the consideration of different flow morphologies and transitions between them.
Keywords: CFD, multiphase, MUSIG, AIAD, GENTOP
  • Invited lecture (Conferences)
    DANSIS Seminar on Computational Techniques for Gas-Liquid Flows, 16.05.2018, Copenhagen, Denmark

Permalink: https://www.hzdr.de/publications/Publ-27673
Publ.-Id: 27673


CFD-modelling for bubbly flows in medium and large scales

Lucas, D.; Liao, Y.; Ma, T.; Krepper, E.; Ziegenhein, T.
For gas-liquid flows in large and medium scale industrial applications the Euler-Euler approach is frequently used and for many problems it is the only feasible one. During the derivation of the basic conservation equations the information on the interface gets lost and all interfacial exchange between gas and liquid has to be reflected by appropriate closure models. They have to reflect local phenomena that usually are similar in different global flow situations as bubble columns, pipe flows and others. For this reason a unified setup for closure models should be applicable without any modification for such a spectrum of flow situations. The HZDR baseline model for bubbly flows defines such a set of closures. It was applied to more than 150 different cases indicating a good overall performance, but showing also the limits of the present model. For this reason the model has to be improved continuously.
Recently a new model for bubble-induced turbulence in the RANS framework was included into the baseline model. It was developed basing on DNS of a bubbly channel flow. Other activities aim on the lateral lift force, which is closely connected to the bubble shape. Weak points in the present setup are the near wall simulation and the consideration of swarm effects. For these issues more basic research is required to improve the understanding of the phenomena and to derive better closure models. The present model also shows clear deviations from experimental findings for cases with high liquid superficial velocities which are connected with large gradients in the liquid flow field and a high turbulence level.
The focus of the presentation is on recent and ongoing activities to improve closure models and on the requirements for further improvements.
Keywords: CFD, bubbly flow, Euler-Euler, baseline
  • Lecture (Conference)
    8th European-Japanese Two-Phase Flow Group Meeting, 22.-26.04.2018, New York, USA

Permalink: https://www.hzdr.de/publications/Publ-27672
Publ.-Id: 27672


A systematic experimental study and dimensionless analysis of bubble plume oscillations in rectangular bubble columns

Liu, L.; Yan, H.; Ziegenhein, T.; Hessenkemper, H.; Li, Q.; Lucas, D.
Unsteady bubble plume oscillations significantly influence mixing and other transport processes occurring in bubble column reactors. In the present work, oscillations of centrally aerated bubble plumes in rectangular bubble columns were experimentally studied in water and aqueous glycerol solutions. The effects of the superficial gas velocity, aspect ratio, aerated width, needle size and the liquid viscosity on the low-frequency oscillations were investigated. The performance of the dimensionless numbers characterizing the plume oscillation published in the literature was assessed with the present experimental data. Dimensionless analysis was performed and a new empirical correlation was proposed based on the present experiments, and then validated through a large number of available experimental data in the literature. The experimental data and dimensionless analysis presented here can help in understanding the physics of the plume oscillations under various operating conditions. Further, the results can be used for validating corresponding computational models.
Keywords: Bubble plume; Gas-liquid flow; Bubble column; Plume oscillation frequency; Particle Shadow Velocimetry

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Permalink: https://www.hzdr.de/publications/Publ-27671
Publ.-Id: 27671


Euler-Euler simulation and X-ray measurement of bubble chain in a shallow container filled with liquid metals

Liu, L.; Keplinger, O.; Ma, T.; Ziegenhein, T.; Shevchenko, N.; Eckert, S.; Yan, H.; Lucas, D.
An Euler-Euler two-fluid approach was used to simulate the behavior of gas bubbles rising in a stagnant liquid metal. A single point injection with four gas flow rates resulted in the formation of bubble chains undergoing either slight or distinct oscillations of the bubble trajectories. A set of interfacial closures with a shear stress transport (SST) k-ω turbulence models was applied for simulating the transient behavior of the bubble chain. X-ray radiography measurements were conducted to establish an experimental data base for validating the numerical results. The experiments provide a visualization of the bubble chain in a flat container and allow determining the bubble size and integral void fraction. Two bubble induced turbulence (BIT) models (Rzehak and Krepper, 2013a, Sato et al., 1981) and a modified turbulent viscosity approach (Johansen et al., 2004) were applied within this study. For all gas flow rates, the Rzehak and Sato BIT model alone predicted a steady bubble chain in contrast to the oscillating bubble plume observed in the experiments. Without a BIT model the oscillating bubble chain can be predicted but the oscillation frequency is underestimated especially for high gas flow rates. In addition, calculations without a BIT model predicted over-dispersion of the averaged gas fraction through the whole fluid container for the high gas flow rates. The best results in terms of a satisfying agreement with the experimental data were achieved by adopting a modified turbulent viscosity approach proposed by Johansen together with the Rzehak and Krepper BIT model. These findings demonstrate the significance of the turbulence model.
Keywords: Liquid metal two-phase flow; Bubble chain; X-ray radiography; Bubble induced turbulence model; CFD; Euler-Euler two-fluid model

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Permalink: https://www.hzdr.de/publications/Publ-27670
Publ.-Id: 27670


Evaluation of Hydrodynamic Closures for Bubbly Regime CFD Simulations in Developing Pipe Flow

Shiea, M.; Buffo, A.; Baglietto, E.; Lucas, D.; Vanni, M.; Marchisio, D.
The effect of interfacial forces and relevant closures, particularly the lift and wall lubrication forces, on the predictions of Eulerian-Eulerian computational fluid dynamics simulations of bubbly flows was studied. The test case under study was a developing turbulent bubbly pipe flow, simulated by using OpenFOAM. The results show that the geometric approach to consider the wall effect leads to better agreement than a standard relation assuming asymmetric drainage around the bubble near the wall. Furthermore, the results verify the need for employing negative lift coefficients in cases with large bubbles. A sensitivity analysis on the lift coefficient highlighted the importance of investigating spatially developing flows to draw general conclusions on the applicability of closure relations.
Keywords: Bubbly Flow; Two-fluid Model; Interfacial Forces; Lift Coefficient; Wall Lubrication Force

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Permalink: https://www.hzdr.de/publications/Publ-27669
Publ.-Id: 27669


Ion Irradiation Induced Cobalt/Cobalt Oxide Heterostructures: From Materials to Devices.

Hilliard, D.; Yildirim, O.; Fowley, C.; Arekapudi, S. S. P. K.; Cansever, H.; Böttger, R.; Hlawacek, G.; Hellwig, O.; Lindner, J.; Fassbender, J.; Deac, A.
The demand on high data transfer and storage capacities requires smaller devices to transmit or save data. Forming well-defined ferromagnetic and electrically conducting volumes within a non-magnetic and insulating matrix in the dimensions of several nanometers can pave a way to the production of such small devices. It has been demonstrated that the reduction of oxygen in Co₃O₄/Pd multilayers is possible via local proton irradiation resulting in ferromagnetic and conducting Co embedded in a nonmagnetic and insulating Co₃O₄ matrix [1]. However, the physical mechanism behind the ion irradiation-induced oxide reduction was not addressed clearly. There are two possible mechanisms suggested to play a role behind this oxide reduction. The first one is the chemical reduction of oxygen by reacting with implanted H+ ions, while the second possible mechanism is atomic displacements induced by ion irradiation. To address this issue, we analysed cobalt oxide thin films after irradiation with H+ and Ne+ ions at different doses. The irradiation parameters for Ne+ were chosen to give the same displacements per atom (dpa) as that of H+ which is required to reduce cobalt oxide. We also confined irradiated areas on the films in the range of microns to submicron, in order to ascertain the lateral distribution of oxygen after irradiation.
We prepared single layer films of CoO (6-12nm) and Co₃O₄ (10nm) capped with Pt protection layers. Broad-beam H+ irradiations were performed at 0.3 keV for ion doses ranging from 10¹⁵ to 10¹⁷ ions/cm² on unpatterned films. After irradiation the films were characterized structurally and magnetically and compared to un-irradiated films. Extended films showed approximately 7% of the Co bulk metal saturation magnetization (MS) after irradiation at a dose of 5 x 10¹⁶ ions/cm² (fig. 1a inset). The increase is more pronounced with Co₃O₄ than CoO (fig. 1a). A sample was also prepared with a striped irradiation mask of 40 μm pitch. These films showed a higher magnetization after irradiation at lower doses as compared to unpatterned films, 0.14 MA/m for a dose of 10¹⁶ ions/cm² (striped) as opposed to 0.025 MA/m (extended) for a dose of 10¹⁷ ions/cm².
Figure 1 (b) shows the effect of stripe width (0.5, 5, 10, 20 μm) on the resulting magnetization after H+ irradiation at the same energy with a dose of 10¹⁷ ions/cm². No clear correlation between stripe width and MS was seen in either oxide phase for stripes down to 0.5 μm. However, the CoO sample with 0.5 μm stripes and a thinner oxide thickness of 6 nm (gold line) as opposed to 12 nm exhibited larger MS after irradiation, indicating oxygen displacements occur in the first few nanometers of the oxide.
We also performed 5 keV Ne+ irradiations with the helium-ion microscope (HIM) varying the ion dose from 10¹⁴ to 10¹⁶ ions/cm². After Ne+ irradiations magnetic force microscopy (MFM) images were taken along with a topography image in the remnant state (fig. 2). Starting from the ion dose of 5x10¹⁴ ions/cm², a magnetic contrast could be observed by MFM, suggesting that oxygen atoms were successfully removed locally by reducing paramagnetic CoO to ferromagnetic Co. The formation of topographical bubbles was observed upon increasing the ion dose from 10¹⁵ ions/cm² to 10¹⁶ ions/cm². The lateral and horizontal sizes of the observed bubbles show a clear dependence on the ion dose with a narrow size distribution.
In conclusion, our results show that, oxygen removal by means of H+ irradiation is more efficient in Co₃O₄ films as opposed to CoO. Additionally, although there is little dependence of the resulting Ms on the pitch of the stripes (in the range of 0.5 - 20 μm), the use of a stripe mask has a more pronounced effect on the oxygen removal process as compared to the irradiations on extended films. Therefore, the physical mechanism behind the ion-irradiation induced oxide reduction process cannot purely be a chemical reaction between oxygen and hydrogen. As an outlook, the lateral size and spacing of the ferromagnetic regions generated by H+ irradiation is only limited by the resolution of EBL. This method and the successful formation of ferromagnetic regions upon Ne+ irradiation using the HIM can be exploited to print smaller, closer and synchronized contacts for nanocontact spin torque oscillators.
Keywords: oxygen reduction, oxygen removal, magnetization, CoO, Co3O4, ion beam, cobalt, cobalt oxide
  • Open Access Logo Contribution to proceedings
    Intermag 2018, 23.-27.04.2018, Marina Bay Sands Convention Center, Singapore

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Permalink: https://www.hzdr.de/publications/Publ-27668
Publ.-Id: 27668


Raw Materials for Future Energy Supply

Wellmer, F. W.; Buchholz, P.; Gutzmer, J.; Hagelüken, C.; Herzig, P.; Littke, R.; Thauer, R. K.
This is the first book that analyses the future raw materials supply from the demand side of a society that chiefly relies on renewable energies, which is of great significance for us all. It addresses primary and secondary resources and substitution, not only from technical but also socioeconomic and ethical points of view.

The “Energiewende” (Energy Transition) will change our consumption of natural resources significantly. When in future our energy requirements will be covered mostly by wind, solar power and biomass, we will need less coal, oil and natural gas. However, the consumption of minerals, especially metallic resources, will increase to build wind generators, solar panels or energy storage facilities. Besides e.g. copper, nickel or cobalt, rare earth elements and other high-tech elements will be increasingly used. With regard to primary metals, Germany is 100 % import dependent; only secondary material is produced within Germany. Though sufficient geological primary resources exist worldwide, their availability on the market is crucial. The future supply of the market is dependent on the development of prices, the transparency of the market and the question of social and ethical standards in the raw materials industry, as well as the social license to operate, which especially applies to mining. The book offers a valuable resource for everyone interested in the future raw material supply of our way of life, which will involve more and more renewable energies.
Keywords: Primary Resources, Secondary Resources, Raw Material Markets, Exploration, Mining, Recycling, Substitution, Critical Raw Materials, Bioenergy, Minerals, Supply, Demand, Key Natural Resources, Geological Energy Resources

Permalink: https://www.hzdr.de/publications/Publ-27667
Publ.-Id: 27667


Rohstoff-Forschung in Freiberg: „Excellent with the potential to become outstanding“

Gutzmer, J.
The presentation is an invited keynote for the 12. Sächsischer Rohstofftag organised by the Geokompetenzzentrum Freiberg. The presentation focused on the interaction of different stakeholders in the resource technology landscape in Freiberg, including research, education and public institutions such as geological survey or the mining authority. Case studies were presented to illustrate the process and success of interaction. Recommendations were given to illustrate how the stakeholders could collaborate even more effectively.
Keywords: Freiberg, Saxony, resource technology
  • Invited lecture (Conferences)
    12. Sächsischer Rohstofftag, 21.-22.06.2018, Dresden, Germany

Permalink: https://www.hzdr.de/publications/Publ-27666
Publ.-Id: 27666


Evaluation of the microlayer contribution to bubble growth in horizontal pool boiling with a mechanistic model that considers dynamic contact angle and base expansion

Ding, W.; Krepper, E.; Hampel, U.
Recently a new mechanistic model for pool and nucleate flow boiling was developed in our group. This model is based on the balance of forces acting on a bubble and considers the evaporation of the microlayer underneath the bubble, thermal diffusion around the cap of bubble due to the super-heated liquid and condensation due to the sub-cooled liquid. Compared to other models we particularly consider the temporal evolution of the microlayer underneath the bubble during the bubble growth by consideration of the dynamic contact angle and the dynamic bubble base expansion. This enhances, in our opinion, the model accuracy and generality. In this paper we further evaluate this model with experiments and direct numerical simulation (DNS) in order to prove the importance of dynamic contact angle and bubble base expansion.
Keywords: Nucleate boiling; Microlayer; Force balance; Dynamic contact angle; Dynamic base expansion; Bubble geometry

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Permalink: https://www.hzdr.de/publications/Publ-27665
Publ.-Id: 27665


Attachment of colloidal particles to a fluidic interface – Aplication to the flotation process

Lecrivain, G.; Yamamoto, R.; Taniguchi, T.; Hampel, U.
The attachment of colloidal particles to the fluidic surface of immersed fluid droplets is central to a wide variety of industrial applications, among which stand out the stabilisation of emulsion (Jansen et al., 2011) and the recovery of minerals by gas bubbles (Albijanic et al., 2010), a process known as forth flotation. Flotation, which is here of primary interest, is a separation process which plays a major role in the mining industry. It is employed to recover a vast array of different valuable commodities such as rare earth minerals essential to the manufacture of high-tech products. The process essentially involves the attachment of hydrophobised colloidal particles to the surface of rising air bubbles. The commercially valueless hydrophilic material settles down the flotation. Experimental and numerical works dealing with the attachment of spherical and non-spherical particles to a fluidic interface are here presented (See Figure 1). Using an optical microbubble sensor the various microprocesses (Lecrivain et al, 2015) associated with the colloidal attachment of elongated fibres are first investigated. In a second stage, direct numerical simulations are used to simulate the dynamics of such particles at a fluidic interface. Unlike spherical colloidal particles, it is found that plate-like particles attach more rapidly to a fluidic interface and are subsequently harder to dislodge when subject to an external force.
  • Lecture (Conference)
    Jahrestreffen Merseburg / Jahrestreffen der ProcessNet-Fachgruppen Mechanische Flüssigkeitsabtrennung, Trocknung und Grenzflächenbestimmte Systeme und Prozesse, 26.-28.02.2018, Halle-Merseburg, Germany

Permalink: https://www.hzdr.de/publications/Publ-27664
Publ.-Id: 27664


Attachment of colloidal particles to a fluidic interface – application to the flotation process

Lecrivain, G.; Hampel, U.; Yamamoto, R.; Taniguchi, T.
The attachment of colloidal particles to the fluidic surface of immersed fluid droplets is central to a wide variety of industrial applications, among which stand out the stabilisation of emulsion (Jansen et al., 2011) and the recovery of minerals by gas bubbles (Albijanic et al., 2010), a process known as flotation. Flotation, which is here of primary interest, is a separation process which plays a major role in the mining industry. It is employed to recover a vast array of different valuable commodities such as rare earth minerals essential to the manufacture of high-tech products. The process essentially involves the attachment of hydrophobised colloidal particles to the surface of rising air bubbles. The commercially valueless hydrophilic material settles down the flotation. Experimental and numerical works dealing with the attachment of spherical and non-spherical particles to a fluidic interface are here presented (See Figure 1). Using an optical microbubble sensor the various microprocesses (Lecrivain et al, 2015) associated with the colloidal attachment of elongated fibres are first investigated. In a second stage direct numerical simulations are used to simulate the dynamics of such particles at a fluidic interface. Unlike spherical colloidal particles, it is found that plate-like particles attach more rapidly to a fluidic interface and are subsequently harder to dislodge when subject to an external force.
  • Contribution to proceedings
    C2E – Colloids and Complex fluids for Energies / Systems understanding: From preparation to process design, 04.-06.12.2017, Rueil-Malmaison, France
    Proceedings of C2E

Permalink: https://www.hzdr.de/publications/Publ-27663
Publ.-Id: 27663


Emission and Propagation of Multi-Dimensional Spin Waves in Anisotropic Spin Textures

Sluka, V.; Schneider, T.; Gallardo, R. A.; Kakay, A.; Weigand, M.; Warnatz, T.; Mattheis, R.; Roldan-Molina, A.; Landeros, P.; Tiberkevich, V.; Slavin, A.; Schütz, G.; Erbe, A.; Deac, A.; Lindner, J.; Fassbender, J.; Raabe, J.; Wintz, S.
Spin waves offer intriguing novel perspectives for computing and signal processing, since their damping can be lower than the Ohmic losses in conventional CMOS circuits. For controlling the spatial extent and propagation of spin waves on the actual chip, magnetic domain walls show considerable potential as magnonic waveguides. However, low-loss guidance of spin waves, in particular around angled tracks, remains to be shown. Here we experimentally demonstrate that such advanced control of propagating spin waves can be obtained using natural features of magnetic order in an interlayer exchange-coupled, anisotropic ferromagnetic bilayer. Using Scanning Transmission X-Ray Microscopy, we image the generation of spin wave and their subsequent propagation across distances exceeding multiple times the wavelength, in extended planar geometries as well as along one-dimensional domain walls, which can be straight and curved. These results show routes towards the practical implementation of magnonic waveguides employing domain walls in future spin wave logic and computational circuits.
Keywords: magnon, spin-wave, propagation, emission
  • Nature Nanotechnology 14(2019), 328
    DOI: 10.1038/s41565-019-0383-4
  • Invited lecture (Conferences)
    11th Joint BERII and BESSYII User Meeting, 04.-06.12.2019, Berlin, Deutschland

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Oxidation and luminescence quenching of europium doped BaMgAl10O17 probed by HERFD-XANES

Amidani, L.; Korthout, K.; Joos, J. J.; van der Linden, M.; Sijbom, H. F.; Meijerink, A.; Poelman, D.; Smet, P. F.; Glatzel, P.
Eu-doped BaMgAl10O17 (BAM) is an excellent inorganic phosphor. Its luminescence efficiency is however severely degraded during prolonged vacuum-ultraviolet (VUV) excitation. Furthermore, the degradation process at the atomic level is not yet fully understood. To shed light on this process, we simultaneously employed X-rays as an equivalent but accelerated source of damage, as an excitation source of luminescence and as an element-selective probe of both dopants and host-lattice chemical species.
We investigated commercial samples of Eu doped and Mn, Eu co-doped BAM. We measured High-Energy Resolution Fluorescence Detected (HERFD)-XANES at Eu and Ba L3-edges and at Mn K-edge. The X-ray induced radio-luminescence (RL) and the HERFD-XANES spectra were simultaneously acquired while progressive damage was induced.
The evolution of the RL spectra confirms that the degradation induced by X-rays and by VUV irradiation are equivalent. The HERFD-XANES reveals that Ba and Mn are stable under the X-ray beam, while Eu2+ undergoes a rapid oxidation to Eu3+. We found that the correlation between Eu oxidation and RL intensity decay is non-linear and that a significant fraction of Eu2+ resists to irradiation, implying that an additional mechanism is responsible for the quenching of the remaining Eu2+. A kinetic Monte Carlo simulation indicates that the creation of defects acting as killer centers in the vicinity of a photo-oxidized Eu3+ can reproduce the dynamics observed on RL and Eu oxidation.
By simultaneously degrading and probing Eu-doped BAM we found [1] that the degradation process is due to oxidation of the luminescence impurities combined with the formation of killer centers that quench the luminescence of the remaining Eu2+.
Keywords: HERFD, inorganic phosphors, Eu oxidation
  • Lecture (Conference)
    XAFS 2018 - 17th International Conference on X-Ray Absorption Fine Structure, 22.-27.07.2018, Krakow, Poland
    DOI: 10.1021/acs.chemmater.7b03918

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Publ.-Id: 27661


Inelastische Streuung schneller Neutronen an 56 Fe

Beyer, R.ORC
An der Neutronen-Flugzeit-Anlage nELBE des Helmholtz-Zentrums Dresden-Rossendorf sollen Reaktionsquerschnitte mit Relevanz für die nukleare Transmutation bestimmt werden. Die Transmutation hochradioaktiver Abfälle aus abgebrannten Brennelementen thermischer Kernreaktoren in schnellen Neutronenspektren hat das Potential die langlebige Radiotoxizität der Abfälle deutlich zu reduzieren. Zum grundlegenden Verständnis der Physik der Transmutation müssen sowohl Spalt- und Neutroneneinfang-Wahrscheinlichkeiten von Brennelementbestandteilen als auch inelastische Streuquerschnitte an Konstruktionsmaterialien im schnellen Neutronenspektrum mit möglichst kleinen Unsicherheiten bekannt sein.
Diese Arbeit beschäftigt sich mit der Messung des inelastischen Neutronen-Streuquerschnittes mit Hilfe einer neu entwickelten Doppel-Flugzeit-Methode. Mit einem kombinierten Aufbau aus Plastik- und BaF 2 -Szintillationsdetektoren werden die beim Streuprozess emittierten Neutronen und Photonen in Koinzidenz erstmalig nachgewiesen und dadurch der bei der Streuung angeregte Zustand des Zielkerns identifiziert.
An nELBE wird weltweit einzigartig der Elektronenstrahl eines supraleitenden Linearbeschleunigers, des ELBE-Beschleunigers, zur Erzeugung schneller Neutronen benutzt. Dieser wird auf einen Kreislauf flüssigen Bleis fokussiert, in dem die Elektronen Bremsstrahlung erzeugen, die wiederum Neutronen aus Bleikernen herauslöst. Durch die kurze Zeitdauer der Elektronenstrahlimpulse von ca. 5 ps kann mit einem kompakten Neutronenquellvolumen auch mit einer kurzen Flugstrecke eine gute Zeitauflösung erzielt werden. Das emittierte Neutronenspektrum hat eine einem Maxwell-Boltzmann-Spektrum ähnliche Verteilung und reicht von etwa 10 keV bis etwa 10 MeV. Bei einem verwendbaren Elektronenstrom von 15 μA beträgt die Quell-Stärke etwa 1,6 · 10 11 n/s.
Die Neutronen werden kollimiert und auf eine Probe natürlichen Eisens geschossen, die bei einer Flugstrecke von etwa 6 m positioniert war. Die Probenposition ist von einem Array von bis zu 42 BaF 2 -Szintillationsdetektoren zur Photonendetektion umgeben. In einem Abstand von 1 m sind fünf 1 m lange Plastik-Szintillationsdetektoren zum Neutronennachweis aufgebaut. Zur Bestimmung des einfallenden Neutronenflusses wurde eine 235 U-Spaltkammer verwendet, die bei einer Flugstrecke von etwa 4,3 m zwischen Neutronenquelle und Probe aufgestellt war. Die Signale aller Detektoren werden von einer speziell dafür entworfenen VME basierten Datenaufnahmeelektronik verarbeitet und die Zeit- und Ladungs-Werte bestimmt.
Aus dem Detektionszeitpunkt des Photons wird die Flugzeit und damit die Energie des einfallenden Neutrons bestimmt. Aus der Zeitdifferenz zwischen der Photonen- und Neutronendetektion ergibt sich die Flugzeit bzw. Energie des gestreuten Neutrons. Mit Hilfe von Kinematik-Rechnungen können die Ereignisse herausgefiltert werden, die der inelastischen Streuung unter Anregung eines bestimmten Kernniveaus eines bestimmten Isotops entsprechen. Aus dem Verhältnis von eingefallenem Neutronenstrom und nachgewiesenen Streuereignissen jeder Kombination aus einem Plastik- und einem BaF 2 -Szintillationsdetektor wurde entsprechend der Raumwinkelabdeckung der Detektoren der winkel- und energiedifferentielle inelastische Streuquerschnitt d 3 σ/dE n dΩ n ′ dΩ γ bestimmt.
Keywords: nELBE, inelastic scattering, Fe-56, fast neutrons, double-time-of-flight
  • Doctoral thesis
    TU Dresden, 2014
    Mentor: Dr. A.R. Junghans

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Publ.-Id: 27660


Radioecological research of WG NORM within the ALLIANCE

Arnold, T.; Sachs, S.
NORM sites are characterized by their waste type and by complex mixtures of different soil types, heavy metals, minerals, microbial diversities, present flora and fauna, as well as disequilibria in radionuclide decay chains. Due to this complexity, challenges arise not only from the lack of comprehensive scientific data, but also from existing model concepts themselves, which do not adequately describe the interplay between simultaneously occurring chemical and biological processes at a NORM site. Therefore, a promising strategy is to reduce modelling uncertainties by identifying and parameterizing the key processes that influence the radionuclide behaviour in these sites and to transfer this knowledge into mechanistic models sufficiently complex to describe the radionuclide behaviour in the environment, however, at the same time being simple enough to be practical and applicable to different NORM sites. In view of potential hazards associated with the exposure to enhanced natural radiation, proper evaluation of NORM sites related to former, current or future human activities, as well as the need for developing preventive methods at different stages of a technological process in a NORM industry are essential tasks here.
Working group (WG) NORM, currently composed of 20 organisations from 10 European countries, was established within the European Radioecology Alliance. One of the initial tasks of this WG was to develop a roadmap document, which covers a time frame of five years. This roadmap is part of a prolonged vision aiming at continuously incorporating new knowledge to progressively improve risk assessments of NORM contaminated sites and thereby helps to reduce the risk for humans and wildlife. The main objectives specified in the roadmap can be summarized as follows: (1.) improve risk assessment for existing and future NORM sites, (2.) extend transport modelling of radionuclides into the uncontaminated environments by including chemical/geochemical and biological/microbiological processes, i.e. to identify and mathematically describe processes that make significant contributions to the environmental transfer of radionuclides, and (3.) develop a mechanistic understanding of chemical and biological processes on a molecular scale and translate this knowledge into robust sub-models thus paving the way for new strategies for a sustainable rehabilitation and remediation of NORM sites.
WG NORM is a research platform for NORM interested scientists for sharing and exchanging knowledge on radionuclide behaviour in the environment. Its objectives aim at reducing the uncertainty of human and environmental risk assessment for NORM via an improved mechanistic process-based transport modelling and by integrating chemical process understanding as well as biological/microbiological processes in transport codes.
Keywords: Radioecology, NORM, ALLIANCE
  • Lecture (Conference)
    3rd European Radiological Protection Research Week (ERPW), 01.-05.10.2018, Rovinj, Croatia

Permalink: https://www.hzdr.de/publications/Publ-27659
Publ.-Id: 27659


Peculiar thermal behavior of UO2 local structure

Prieur, D.; Epifano, E.; Dardenne, K.; Rothe, J.; Hennig, C.; Scheinost, A.; Neuville, D.; Martin, P.
Most materials expand in one, two or all three dimensions with temperature because of the anharmonicity of lattice vibration, and only few behave in the opposite way, i.e. shrink with increasing temperature1. Uranium dioxide, whose thermal properties are of significant importance for the safe use of the nuclear energy2, was considered for a long time to belong to the first group from room temperature to the melting point at 3147 ± 20 K3,4,5. This view was challenged by recent in situ synchrotron X-ray diffraction measurements, showing an unusual thermal decrease of the U-O distances up to the melting point6. This thermal shrinkage was interpreted as a consequence of the splitting of the U-O distances due to a change in the U local symmetry from Fm-3m to Pa-37. In contrast to these previous investigations and using an element-specific synchrotron-based spectroscopic method, we show here that the U sublattice remains locally of the fluorite type from 50 K to 1265 K, and that the decrease of the first U-O bond lengths with increasing temperature is associated to an increase of the disorder, which we modelled using the Einstein model. These findings are of significant importance in order to predict the thermal behaviour of nuclear fuel, as well as to understand the accumulation of fission product in the nuclear fuel.
  • Open Access Logo Inorganic Chemistry 57(2018)23, 14890-14894
    DOI: 10.1021/acs.inorgchem.8b02657
  • Lecture (Conference)
    ATAS 2018 - 4th International Workshop on Advanced Techniques in Actinide Spectroscopy, 06.-09.11.2018, Nice, France

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Publ.-Id: 27658


Publikationen, Daten und Software am HZDR

Reschke, E.ORC; Frust, T.ORC; Juckeland, G.ORC; Konrad, U.ORC; Rücker, C.
3 Komponenten wissenschaftlichen Publizierens: ihre Vernetzung, Verwaltung und technische Untersetzung am HZDR
Keywords: RODARE, ROBIS, Open Access, Publizieren, Publikation, Datenpublikation, Softwarepublikation

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Publ.-Id: 27657


Silver Accumulation in the Green Microalga Coccomyxa actinabiotis: Toxicity, in Situ Speciation, and Localization Investigated Using Synchrotron XAS, XRD, and TEM

Leonardo, T.; Farhi, E.; Pouget, S.; Motellier, S.; Boisson, A. M.; Banerjee, D.; Rebeille, F.; Den Auwer, C.; Rivasseau, C.
Microalgae are good candidates for toxic metal remediation biotechnologies.
This study explores the cellular processes implemented by the green microalga Coccomyxa actinabiotis to take up and cope with silver over the concentration range of 10−7 to 10−2 M Ag+. Understanding these processes enables us to assess the potential of this microalga for applications for bioremediation. Silver in situ speciation and localization were investigated using X-ray absorption spectroscopy, X-ray diffraction, and transmission electron microscopy. Silver toxicity was evaluated by monitoring microalgal growth and photochemical parameters. Different accumulation mechanisms were brought out depending on silver concentration. At low micromolar concentration, microalgae fixed all silver initially present in solution, trapping it inside the cells into the cytosol, mainly as unreduced Ag(I) bound with molecules containing sulfur. Silver was efficiently detoxified. When concentration increased, silver spread throughout the cell and particularly entered the chloroplast, where it damaged the photosystem. Most silver was reduced to Ag(0) and aggregated to form crystalline silver nanoparticles of face-centered cubic structure with a mean size of 10 nm. An additional minor interaction of silver with molecules containing sulfur indicated the concomitant existence of the mechanism observed at low concentration or nanoparticle capping. Nanoparticles were observed in chloroplasts, in mitochondria, on the plasma membrane, on cytosolic membrane structures, and in vacuoles. Above 10−4MAg+, damages were irreversible, and photosynthesis and growth were definitely inhibited. However, high silver amounts remained confined inside microalgae, showing their potential for the bioremediation of contaminated water.
Keywords: Algae Ag Coccomyxa actinabiotis EXAFS

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Strain-specific metastatic phenotypes in pheochromocytoma allograft mice

Ullrich, M.; Liers, J.; Peitzsch, M.; Feldmann, A.; Bergmann, R.; Sommer, U.; Richter, S.; Bornstein, S. R.; Bachmann, M.; Eisenhofer, G.; Ziegler, C. G.; Pietzsch, J.ORC
Somatostatin receptor-targeting endoradiotherapy offers potential for treating metastatic pheochromocytomas and paragangliomas, an approach likely to benefit from combination radiosensitization therapy. To provide reliable preclinical in vivo models of metastatic disease, this study characterized the metastatic spread of luciferase-expressing mouse pheochromocytoma (MPC) cells in mouse strains with different immunologic conditions. Bioluminescence imaging showed that, in contrast to subcutaneous non-metastatic engraftment of luciferase-expressing MPC cells in NMRI nude mice, intravenous cell injection provided only suboptimal metastatic spread in both NMRI nude mice and hairless SCID (SHO) mice. Treatment of NMRI nude mice with anti Asialo GM1 serum enhanced metastatic spread due to substantial depletion of natural killer cells. However, reproducible metastatic spread was only observed in natural killer cell-defective SCID/beige mice and in hairless immunocompetent SKH1 mice bearing disseminated or liver metastases, respectively. Liquid chromatography tandem mass spectrometry of urine samples showed that subcutaneous and metastasized tumor models exhibit comparable renal monoamine excretion profiles characterized by increasing urinary dopamine, 3 methoxytyramine, norepinephrine, and normetanephrine. Metastases-related epinephrine and metanephrine were only detectable in SCID/beige mice. Positron emission tomography and immunohistochemistry revealed that all metastases maintained somatostatin receptor-specific radiotracer uptake and immunoreactivity, respectively. In conclusion, we demonstrate that intravenous injection of luciferase-expressing MPC cells into SCID/beige and SKH1 mice provides reproducible and clinically relevant spread of catecholamine-producing and somatostatin receptor-positive metastases. These standardized preclinical models allow for precise monitoring of disease progression and should facilitate further investigations on theranostic approaches against metastatic pheochromocytomas and paragangliomas.
Keywords: neuroendocrine tumors; catecholamines; bioluminescence imaging; somatostatin receptors; small animal positron emission tomography; metastasis

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Crystallographic structure and charge distribution of AUO4 and A3UO6 uranates (A= Ca, Sr, Ba or Pb)

Prieur, D.; Popa, K.; Vigier, J.-F.; Scheinost, A.; Martin, P.
AUO4 and A3UO6 uranates (A=Ca, Sr, Ba or Pb) have been synthesized by solid-state reaction. Their crystallographic struc-tures have been studied combining Powder X-ray Diffraction (PXRD) and Extended X-ray Absorption Fine Structure (EXAFS). To our knowledge, this is the first time the local environment of these uranates have been investigated by EXAFS. Depending on the nature of the alkali earth metal, the uranates compounds crystallize in different structures, in which the uranium local environment around the atoms have been identified. The U geometry is then compared to the oxidation states determined from X-ray Absorption Near Edge Spectroscopy (XANES).

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Optimization of Uranium-Doped Americium Oxide Synthesis for Space Application

Vigier, J. F.; Freis, D.; Pöml, P.; Prieur, D.; Lajarge, P.; Gardeur, S.; Guiot, A.; Bouëxière, D.; Konings, R.
mericium 241 is a potential alternative to plutonium 238 as an energy source for missions into deep space or to the dark side of planetary bodies. In order to use the 241Am isotope for radioisotope thermoelectric generator or radioisotope heating unit (RHU) production, americium materials need to be developed. This study focuses on the stabilization of a cubic americium oxide phase using uranium as the dopant. After optimization of the material preparation, (Am0.80U0.12Np0.06Pu0.02)O1.8 has been successfully synthesized to prepare a 2.96 g pellet containing 2.13 g of 241Am for fabrication of a small scale RHU prototype. Compared to the use of pure americium oxide, the use of uranium-doped americium oxide leads to a number of improvements from a material properties and safety point of view, such as good behavior under sintering conditions or under alpha self-irradiation. The mixed oxide is a good host for neptunium (i.e., the 241Am daughter element), and it has improved safety against radioactive material dispersion in the case of accidental conditions.

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Publ.-Id: 27653


A novel fluorescence anisotropy‐based assay to investigate the GTP-binding site of human tissue transglutaminase

Hauser, C.; Kasprzyk, R.; Wodtke, R.; Kowalska, J.; Löser, R.; Jemielity, J.; Pietsch, M.
Tissue transglutaminase (TGase 2) is a multifunctional enzyme that catalyzes the formation of covalent crosslinks between protein-bound glutamine and primary amine substrates (transamidase activity) but also functions as a GTP-binding protein (Gh protein). These two functions are associated with an “open” and a “closed” conformation, respectively, being tightly regulated by Ca2+ and GDP/GTP levels. In recent years, several assays for the transamidase activity have been published [1], leaving the GTP-binding function virtually untouched.
Here, we report a novel assay to quantify the GTP-binding activity of human TGase 2, which follows the increase in fluorescence anisotropy of an optimized fluorescein-labeled GTP probe upon binding to the protein. Validity of the assay was ensured by means of the (endogenous) ligands GTP, GTPγS and GDP showing inhibitory potencies (IC50) for displacement of the new probe comparable to reported values [2]. ATP, commonly not considered as being an inhibitor of TGase 2, was found to diminish binding of the probe to TGase 2 at unphysiologically high concentrations. The binding assay was then applied for the characterization of a small library of GDP and GTP analogs to obtain structure-activity relationships.
In addition, assays quantifying the transamidase [3] and GTP-binding activities, respectively, were subjected to a titration with calcium chloride (Ca2+) to elucidate its influence on the conformation of TGase 2. Exclusive interaction of ligands/substrates with the GTP binding site and with the active site were found in the absence of Ca2+ and at [Ca2+] > 10 mM, respectively. Both assays exhibit an activity of ~60% at [Ca2+] = 0.5 mM, with this intermediate calcium concentration being applicable to identify ligands of both the active and the GTP-binding site at the same time. This finding was confirmed in both assays by means of GTPγS and recently reported N6-acryloyllysine piperazides [4,5] shown to irreversibly interact with the active-site cysteine residue.


[1] Pietsch et al., Bioorg. Med. Chem. Lett. 2013, 23, 6528.
[2] Schaertl et al., J. Biomol. Screen. 2010, 15, 478.
[3] Hauser et al., Amino Acids 2017, 49, 567.
[4] Wityak et al., ACS Med. Chem. Lett. 2012, 3, 1024.
[5] Wodtke et al., J. Med. Chem. 2018, accepted.
  • Lecture (Conference)
    Transglutaminases in Human Disease Processes, 17.-21.06.2018, Les Diablerets, Schweiz

Permalink: https://www.hzdr.de/publications/Publ-27652
Publ.-Id: 27652


Synthesis and Characterization of Heterometallic Iron–Uranium Complexes with a Bidentate N-Donor Ligand (2,2′-Bipyridine or 1,10-Phenanthroline)

Schöne, S.ORC; Radoske, T.; März, J.; Stumpf, T.; Ikeda-Ohno, A.ORC
The coordination chemistry of the diamine ligands, 2,2’-bipyridine (bipy) and 1,10-phenanthroline (phen), with d- and f-block metals has been extensively explored during the last century to yield many technological and industrial applications. Despite this long history, the chemistry of these diamine ligands in hetero-metallic systems containing multiple metals is poorly understood even to date. This study reports, for the first time, a systematic investigation into the coordination behavior bipy/phen in the hetero-metallic iron-uranium system covering all the combination of the possible redox couples (i.e. Fe2+/Fe3+ and U4+/U6+) that are potentially relevant to the actual engineered or environmental systems. In total, eleven new compounds of pure-uranium and hetero-metallic Fe-U complexes were successfully synthesized and structurally characterized. The synthesized compounds show an intriguing structural variety in terms of the nuclearity of the metal center (mono- and dinuclear for both Fe and U) and the manner of crystal packing based on different intra- and intermolecular interactions (e.g. π•••π interactions, hydrogen bonding, etc.). The results also highlight the similarity of the fundamental coordination properties of bipy and phen towards Fe and U, regardless of the oxidation states of the metals, as well as the striking dissimilarity in their chemical behavior upon crystal packing.
Keywords: actinide, uranium, iron, diamine ligands, bipyridine, phenanthroline, hetero-metallic system, crystal structure, complex structure, characterisation, X-ray diffraction

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Publ.-Id: 27651


Intermediate-band silicon nanowires realized by ion beam hyperdoping

Berencén, Y.; Prucnal, S.; Möller, W.; Hübner, R.; Rebohle, L.; Böttger, R.; Glaser, M.; Schönherr, T.; Yuan, Y.; Wang, M.; Georgiev, Y. M.; Erbe, A.; Lugstein, A.; Helm, M.; Zhou, S.; Skorupa, W.
The intentional introduction of deep-level dopants into a semiconductor in excess of equilibrium concentrations causes a broadening of dopant energy levels into an intermediate band between the valence and conduction bands.[1,2] This phenomenon is referred to as hyperdoping. As intermediate-band material, bulk Si hyperdoped with chalcogens or transition metals holds promises for Si-based short-wavelength infrared photodetectors and solar cells.[3,4] Intermediate-band nanowires could potentially be used instead of bulk materials to overcome the Shockley-Queisser limit and to improve efficiency in solar cells.[5,6]
Here, we show a CMOS-compatible method based on non-equilibrium processing for the controlled doping of Si at the nanoscale with dopant concentrations several orders of magnitude above the equilibrium solid solubility. The approach relies on using ion implantation followed by flash lamp annealing for hyperdoping Si/SiO2 core/shell nanowires. We induce, by millisecond-flash lamp annealing, a bottom-up template-assisted solid-phase epitaxy recrystallization of the nanowires. This results in the formation of intermediate-band Se-hyperdoped nanowires which exhibit room-temperature sub-band gap optoelectronic photoresponse when configured as a photoconductor device.
References
[1] Sher M J, Mazur E, Appl. Phys. Lett. 2014;105:032103.
[2] Ertekin E, Winkler M, T, Recht D, Said A J, Aziz M J, Buonassisi T, Grossman J C, Phys. Rev. Lett. 2012;108:026401.
[3] Berencén Y, Prucnal S, Liu F, Skorupa I, Hübner R, Rebohle L, Zhou S, Schneider H, Helm M, Skorupa W, Sci. Rep. 2017;7:43688.
[4] Mailoa J P, Akey A J, Simmons C B, Hutchinson D, Mathews J, Sullivan J T, Recht D, Winkler M T, Williams J S, Warrender J M, Persans P D, Aziz M J, Buonassisi T, Nat. Commun. 2014;5:3011.
[5] Beard M C, Luther J M, Nozik A J, Nat. Nanotech. 2014;9:951.
[6] Tian B, Zheng X, Kempa T J, Fang Y, Yu N, Yu G, Huang J, Lieber C M, Nature 2007:449;885.
Keywords: Intermediate-band nanowires, ion beam hyperdoping, flash lamp annealing
  • Lecture (Conference)
    XII-th International Conference "Ion Implantation and Other Applications of Ions and Electrons", ION 2018, 18.-21.06.2018, Kazimierz Dolny, Poland

Permalink: https://www.hzdr.de/publications/Publ-27650
Publ.-Id: 27650


Stability of U(VI) doped calcium silicate hydrate gel in repository-relevant brines studied by leaching experiments and spectroscopy

Wolter, J.-M.; Schmeide, K.ORC; Weiss, S.; Bok, F.; Brendler, V.ORC; Stumpf, T.
The stability of calcium silicate hydrate (C-S-H) gel doped with uranium to form calcium uranium silicate hydrate (C-U-S-H) gel was investigated in 2.5 M NaCl, 2.5 M NaCl/0.02 M Na2SO4, 2.5 M NaCl/0.02 M NaHCO3 or 0.02 M NaHCO3 solutions relevant to the geological disposal of radioactive waste. The C-U-S-H gel samples were synthesized by direct U(VI) incorporation and characterized with time-resolved laser-induced luminescence spectroscopy (TRLFS), infrared (IR) spectroscopy, powder X-ray diffraction (XRD), scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA). Time-dependent pH changes as well as the Ca, Si and U release from C-U-S-H gels into the brines, determined by inductively coupled plasma mass spectrometry (ICP-MS), were monitored for three calcium-to-silicon (C/S) ratios (0.99, 1.55 and 2.02) over 32 d. Subsequently, changes of the U(VI) speciation and C-S-H mineralogy caused by leaching were investigated with TRLFS, IR spectroscopy and XRD. Results indicated that composition and pH value of the leaching solution, the presence of portlandite as well as formation and solubility of calcite as secondary phase determine the U(VI) retention by C-S-H gel under high saline and alkaline conditions. At high ionic strengths, the Ca release from C-S-H and secondary phases like calcite is increased. Under hyperalkaline conditions only small amounts of U(VI) were released during leaching. A decrease of the pH due to the additional presence of carbonate was linked with an increased U(VI) release from C-S-H gel leading to the formation of aqueous calcium uranyl carbonate in the supernatant solution.
Keywords: uranium, C-S-H, portlandite, carbonate, ionic strength, TRLFS

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Publ.-Id: 27649


Advanced thermal processing of group-IV materials and beyond

Rebohle, L.; Skorupa, W.; Prucnal, S.; Berencén, Y.; Zhou, S.; Helm, M.
One of the main issues in semiconductor research is doping and crystallization. To meet the high standards of today’s microelectronic industry, especially in the context of nanostructures, more and more non-equilibrium processing technologies has been entered. This applies, above all, to thermal processing which usually has to activate dopants and anneal out defects, but has to suppress diffusion and segregation at the same time. This presentation is focused on the use of millisecond flash lamp annealing (FLA) for advanced thermal processing of group-IV materials including Si, Ge and GeSn alloys. FLA is able to exceed the solid solubility limit of dopants which is discussed for the cases of P and Sn in thin Ge films as well as for Se in Si nanowires. Moreover, the specific conditions of FLA determine whether a thin amorphous film on a crystalline substrate, e.g. an amorphous Ge layer on Ge after ion implantation, recrystallizes in a poly- or monocrystalline way. Finally, perspectives of FLA for other materials will be presented.
Keywords: flash lamp annealing, ion implantation, hyperdoping of silicon, Sn doping of germanium, silicon nanowire
  • Invited lecture (Conferences)
    European Materials Research Society Spring Meeting 2018, 18.-22.06.2018, Strasbourg, France

Permalink: https://www.hzdr.de/publications/Publ-27648
Publ.-Id: 27648


Crystallization of thin amorphous silicon films on glass by magnetron sputtering and flash lamp annealing

Rebohle, L.; Neubert, M.; Schumann, T.; Skorupa, W.
Flash lamp annealing (FLA) is an innovative annealing method already used in semiconductor industry, for flexible electronics and for thin, functional coatings on glass. Due to the short time scale of milliseconds, FLA is cost and time effective, suitable for temperature-sensible substrates and allows the exploitation of non-equilibrium crystallization processes.
In this contribution we present a new approach in which magnetron sputtering is combined with FLA. In detail, thin polycrystalline Si films have been fabricated and characterized with respect to their structural, optical and electrical properties. Special focus is set on the non-equilibrium crystallization process within the millisecond time scale. Furthermore, strategies to avoid thermal stress, to minimize defects and to obtain layers with a low electrical resistivity are discussed.
Keywords: flash lamp annealing, magnetron sputtering, amorphous silicon
  • Lecture (Conference)
    European Materials Research Society Spring Meeting 2018, 18.-22.06.2018, Strasbourg, France

Permalink: https://www.hzdr.de/publications/Publ-27647
Publ.-Id: 27647


Sputtering in combination with flash lamp annealing for thin film deposition on glass

Rebohle, L.; Neubert, M.; Schumann, T.; Skorupa, W.
Flash lamp annealing (FLA) is an innovative annealing method already used in semiconductor industry, for flexible electronics and for thin, functional coatings on glass. Due to the short time scale of milliseconds, FLA is cost and time effective, suitable for temperature-sensible substrates and allows the exploitation of non-equilibrium processes. Recently, FLA was combined with atomic layer deposition to improve the properties and functionality of thin films by in-situ annealing.
In this contribution we present a new approach in which magnetron sputtering is combined with FLA. Whereas the first part covers technological aspects of this new approach, the second part reports on first experiments to fabricate thin films (e.g. polycrystalline silicon) on glass carriers and thin glass foils. The improvement of sputtered films by post-deposition treatment is a general issue in order to achieve the desired structural, optical and electrical properties. In detail, the functionalization process on the millisecond time scale and strategies to avoid thermal stress, to minimize defects and to obtain layers with a low electrical resistivity are discussed.
Keywords: Flash lamp annealing, magnetron sputtering, amorphes Silicon
  • Poster
    ICCG 12 – Conference on Coatings on Glass and Plastics, 11.-15.06.2018, Würzburg, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-27646
Publ.-Id: 27646


The Precession Dynamo Experiment at HZDR

Giesecke, A.; Vogt, T.; Gundrum, T.; Stefani, F.
Cosmic magnetic fields are ubiquitous phenomena that are observed on all scales, from planets and stars to galaxies and clusters of galaxies. The origin of these fields involves the formation of electrical currents by means of complex flows of conducting fluids or plasmas.
Fluid flow induced magnetic fields via this dynamo effect have also been observed in experiments, which, however, require considerable technical efforts due to the significantly smaller scales available in the laboratory. The project DRESDYN (DREsden Sodium facility for DYNamo and thermohydraulic studies) conducted at Helmholtz-Zentrum Dresden-Rossendorf (HZDR) provides a new platform for a variety of liquid sodium experiments devoted to problems of geo- and astrophysical magnetohydrodynamics. The most ambitious experiment within this project is a precession driven dynamo experiment that currently is under construction and will consist of a cylinder filled with liquid sodium that simultaneously rotates around two axes. The experiment is motivated by the idea of a precession-driven flow as a complementary energy source for the geodynamo or the ancient lunar dynamo.
In our presentation we will address corresponding numerical and experimental examinations aimed at an optimization of the precession driven flow with regard to improve the dynamo process in the planned experiment. Both approaches show that in the strongly nonlinear regime the flow is essentially composed of the directly forced primary Kelvin mode and higher modes in terms of standing inertial waves that arise from nonlinear self-interactions. A peculiarity is the resonance-like emergence of an axisymmetric mode that represents a double roll structure in the meridional plane. Kinematic simulations of the magnetic field evolution induced by the time-averaged flow yield dynamo action at critical magnetic Reynolds numbers around Rm_crit ∼430, which is well within the range of the planned liquid sodium experiment.
Keywords: Dynamo Precession DRESDYN
  • Lecture (Conference)
    The Third Russian Conference on Magnetohydrodynamics, 18.-21.06.2018, Perm, Russia

Permalink: https://www.hzdr.de/publications/Publ-27645
Publ.-Id: 27645


Sensitive, Selective and Biodegradable – New biosorbents for metal recovery

Braun, R.ORC; Matys, S.ORC; Schoenberger, N.; Jain, R.; Lederer, F.ORC; Pollmann, K.ORC
Low concentrated heavy metal ions are causing diverse problems for conventional metal processing. Artificial peptides with metal binding affinities are a new, innovative challenger for conventional metal recovery. They combine high specificity and sensitivity and being biodegradable, they do not add additional environmental pressure, therefore they are of high potential for geobiotechnology.
Here, we aimed for the development of novel peptidic bio-materials for the recovery of cobalt and nickel. Combining Phage Surface Display Technology (PSD) with deep sequencing approaches, suitable sequences were identified and genetically optimized for heterologous expression and production. Methods used for characterizing the peptide metal interaction, were e.g. quartz crystal microbalance with dissipation monitoring (QCM-D) and UV/Vis spectroscopy. Our system can be adapted to many different purposes/materials and the identified motifs can provide information for a deeper understanding of bio-inorganic interactions, leading to the discovery of novel metal-interacting biomolecules.
Introduction. With biomining first applie
Keywords: phage display; biosorption; peptide; biohydrometallurgy; metallopeptide; metal binding, bioremediation
  • Lecture (Conference)
    Sustainable Minerals '19, 14.-15.06.2018, Windhoek, Namibia

Permalink: https://www.hzdr.de/publications/Publ-27644
Publ.-Id: 27644


Heavy metal binding peptides – biosorbents with economic and ecological potential

Braun, R.ORC; Matys, S.ORC; Schoenberger, N.; Jain, R.; Lederer, F.ORC; Pollmann, K.ORC
Critical heavy metal concentrations can be found in environmental and/or industrial systems. Removal of metals for detoxification (bioremediation) and recovery of metals (geobiotechnology) from natural water bodies or waste waters is challenging because of low concentrated metal ions. Artificial peptides, that are able to bind metal ions, are of great potential as they combine unique sensitivity and high specificity.
Here we present the development of peptide-based biosorptive materials for heavy metal removal, including identification, adaptation and characterization of specific peptides binding nickel and cobalt. Using Phage Surface Display (PSD) and deep sequencing we identified and produced metal binding peptides. Metal-peptide interactions were studied using e.g. quartz crystal microbalance with dissipation monitoring (QCM-D), and UV/Vis spectroscopy. With this study we provide a system that can be adapted to other materials and knowledge about the nature of metal-peptide interaction, which may lead to the discovery of novel metal-interacting biomolecules, e.g. enzymes and peptides.
Keywords: phage display; biosorption; peptide; biohydrometallurgy; metallopeptide; metal binding, bioremediation
  • Lecture (Conference)
    Biohydrometallurgy '18, 12.-13.06.2018, Windhoek, Namibia

Permalink: https://www.hzdr.de/publications/Publ-27643
Publ.-Id: 27643


Sensitive, selective and biodegradable – new biosorbents for metal recovery

Braun, R.ORC; Matys, S.ORC; Schoenberger, N.; Jain, R.; Lederer, F.ORC; Pollmann, K.ORC
Low concentrated heavy metal ions are causing diverse problems for conventional metal processing. Artificial peptides with metal binding affinities are a new, innovative challenger for conventional metal recovery. They combine high specificity and sensitivity and being biodegradable, they do not add additional environmental pressure, therefore they are of high potential for geobiotechnology.
Here, we aimed for the development of novel peptidic bio-materials for the recovery of cobalt and nickel. Combining Phage Surface Display Technology (PSD) with deep sequencing approaches, suitable sequences were identified and genetically optimized for heterologous expression and production. Methods used for characterizing the peptide metal interaction, were e.g. quartz crystal microbalance with dissipation monitoring (QCM-D) and UV/Vis spectroscopy. Our system can be adapted to many different purposes/materials and the identified motifs can provide information for a deeper understanding of bio-inorganic interactions, leading to the discovery of novel metal-interacting biomolecules.
  • Lecture (Conference)
    69. BHT - Freiberger Universitätsforum, 06.-08.06.2018, Freiberg, Germany

Permalink: https://www.hzdr.de/publications/Publ-27642
Publ.-Id: 27642


Heavy metal biosorbents – New approaches for old problems

Braun, R.ORC; Matys, S.ORC; Jain, R.; Schoenberger, N.; Lederer, F.ORC; Pollmann, K.
Low concentrations of heavy metal ions are causing diverse problems from the environmental and economic viewpoints. Conventional metal processing is complicated, both from a technical and economic perspective with low heavy metal concentrations e.g. in mine tailing waste waters. Additionally, even in low concentrations particular heavy metal ions are highly toxic and do have a severe influence on environmental systems. Artificial peptides with special metal binding affinities are therefore a new, innovative challenger for conventional metal recovery methods. They combine high specificity and sensitivity and being biodegradable, they do not add additional environmental pressure, therefore they are of high potential both for geobiotechnology and bioremediation.
In the present study we aimed for the development of novel bio-based materials of peptidic nature for the recovery of cobalt and nickel. Combining Phage Surface Display Technology (PSD) with deep sequencing approaches, suitable sequences were identified and subsequently genetically optimized for heterologous expression, production and purification. Different methods were used for characterizing the peptide metal interaction, e.g. quartz crystal microbalance with dissipation monitoring (QCM-D), fast protein liquid chromatography (FPLC) and UV/Vis spectroscopy. The developed system can be adapted to many different purposes and desired materials and the identified motifs can provide information for a deeper understanding of bio-inorganic interactions, potentially leading to the discovery of novel metal-interacting biomolecules, e.g. enzymes and peptides.
  • Lecture (Conference)
    3rd Green & Sustainable Chemistry Conference, 13.-16.05.2018, Berlin, Germany

Permalink: https://www.hzdr.de/publications/Publ-27641
Publ.-Id: 27641


A simple route to synchronized nucleation of self-catalyzed GaAs nanowires on Si for sub-Poissonian length distributions

Tauchnitz, T.ORC; Berdnikov, Y.; Dubrovskii, V. G.ORC; Schneider, H.; Helm, M.; Dimakis, E.ORC
The achievement of sub-Poissonian length distributions (LDs) in VLS-grown III-V nanowire (NW) ensembles, as theoretically predicted by Glas and Dubrovskii, requires synchronized nucleation of all NWs on their substrate. This is especially challenging for self-catalyzed GaAs NWs on a natively-oxidized Si(111) substrate because their nucleation involves a sequence of different physical mechanisms: the formation of Ga droplets at random positions on the substrate, their interaction with SiOx and the formation of nano-sized holes, and finally the droplet-assisted nucleation of GaAs inside these holes.
Here, we demonstrate that it is possible to achieve highly-synchronized nucleation of MBE-grown GaAs NWs and, thus, very narrow LDs if a simple in situ procedure is employed prior to the growth in order to decouple the formation of SiOx holes from the subsequent nucleation of NWs. This procedure consists of three steps (substrate annealing – Ga deposition – substrate annealing) and produces SiOx holes (free of Ga droplets) of controlled size and number density.
Our study compares the LD of GaAs NWs grown on Si substrates with different size or number density of SiOx holes. The results were fitted with a continuum-growth theoretical model that accounts for nucleation fluctuations, kinetic fluctuations and nucleation antibunching in individual NWs. We have found that the formation of large-enough holes before the initiation of the NW growth can shorten the characteristic nucleation time of the NWs by one order of magnitude and narrow the LD by a factor of 2. The LD was further improved by decreasing the number density of SiOx holes/GaAs NWs, which is attributed to the suppression of beam-shadowing effects. In the best case, we obtained GaAs NWs that exhibit a remarkably short characteristic nucleation time of 10 ms and a sub-Poissonian LD. All in all, our results (unpublished) not only prove the validity of theoretical considerations about the sub-Poissonian LD for self-catalyzed NWs, but also demonstrate a simple route to low-cost fabrication (without substrate patterning) of GaAs NW-based devices with controllable number density and length uniformity.
Keywords: surface modification, SiOx holes, synchronized nucleation
  • Lecture (Conference)
    Nanowire Week 2018, 11.-15.06.2018, Hamilton, Ontario, Kanada

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Permalink: https://www.hzdr.de/publications/Publ-27640
Publ.-Id: 27640


Preparation of nanowire cross-sections by ultramicrotomy

Formanek, P.; Hübner, R.; Balaghi, L.; Wagner, J.; Dimakis, E.
Preparation of nanowire cross-sections by ultramicrotomy
  • Lecture (others)
    6. Sächsisches TEM-Präparatorentreffen, 10.04.2018, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-27639
Publ.-Id: 27639


Bridging the gap between spectroscopy and thermodynamics of mineral’s surface reactions for safety assessment

Foerstendorf, H.ORC; Jordan, N.ORC; Mayordomo, N.; Lützenkirchen, J.ORC; Stockmann, M.
A combined approach of optical spectroscopic techniques, such as vibrational and luminescence spectroscopy, classical batch sorption studies and Surface Complexation Modeling (SCM) was applied for the study of the surface speciation of U(VI) and Se(VI/IV) at aqueous-mineral interfaces. In the present study, different single oxides are considered as models for complex natu-rally occurring minerals in a host rock of a nuclear waste repository.
For the ternary sorption system, U(VI)/phosphate/SiO2, the formation of two binary uranyl surface species was derived from spectroscopic findings irrespective of the presence or absence of phosphate. Additionally, the formation of a phosphate phase precipitate was observed with increasing exposure time. Based on these results, we were able to satisfactorily fit the respective batch results by SCM.[1] For the sorption of selenium(IV) or selenium(VI) on alumina phases, a single predominant inner-sphere selenite and outer-sphere selenate surface species were identi-fied by vibrational spectroscopy. With respect to the bidentate binding mode observed for both oxyanionic surface species, SCM provided excellent fitting results of the batch sorption data.[2,3] Moreover, the final model proposed in our study was used to predict data obtained from a literature survey of recently published batch data related to the Se(VI)/γ-Al2O3 binary system. It could be shown that our model is quite capable of predicting literature data collected in the same background electrolyte.[2]
The results of this study demonstrated that the combined approach of in situ spectroscopy and batch sorption studies contributes to an improved performance of future assessments for the mi-gration of radionuclides and fission products in the environment of a repository site.

Ref.:
[1] Comarmond, M. J. et al. (2016) Environ. Sci. Technol. 50, 11610-11618.
[2] Jordan, N. et al. (2018) Environ.-Sci. Nano, in press, DOI: 10.1039/C8EN00293B.
[3] Mayordomo, N. et al. (2018) Environ. Sci. Technol. 52, 581-588.
  • Poster
    4th International Workshop on Advanced Techniques in Actinide Spectroscopy (ATAS 2018), 06.-09.11.2018, Nice, France

Permalink: https://www.hzdr.de/publications/Publ-27638
Publ.-Id: 27638


Thermodynamic Reference Database - Recent and present activities in THEREDA

Moog, H. C.; Bok, F.; Marquardt, C.; Thoenen, T.; Voigt, W.; Yalçintaş, E.
Five institutions joined efforts to create a common thermodynamic reference database (THEREDA), dedicated to the calculation of radionuclide solubility in high-saline solutions in underground nuclear disposal sites. The principal output of the project are ready-to-use parameter files for thermodynamic equilibrium codes, among them ChemApp.
The presentation will give an account on the development of the project in the past ten years. Results from recent and upcoming releases will be given. Some emphasis will be given to lessons learnt in recent activities, where redox equilibria were involved.
The presentation will conclude on the long-term perspective of THEREDA and an outlook to the envisaged support of another Gibb energy minimizer.
Keywords: THEREDA, Thermodynamic reference database, ChemApp, Gibb energy minimizer
  • Lecture (Conference)
    GTT Users' Meeting 2018, 27.-29.06.2018, Herzogenrath-Kohlscheid, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-27637
Publ.-Id: 27637


Comparison of the response of NiO, ZnO and TiO2 micro- and nano-structures on azimuthally rotating Swift Heavy Ion irradiation

Bolse, W.; Ferhati, R.; Amirthapandian, S.; Fritzsche, M.; Bischoff, L.
In a previous paper [1] we have reported on the shaping of rectangular NiO-platelets (thickness: 100 nm , side-lengths: 100 – 5000 nm) on oxidized Si-substrate (250 nm SiO2) by swift heavy ion (SHI) irradiation under grazing (5o – 10o) and azimuthally rotating incidence. At low fluences ion hammering resulting in lateral shrinkage and vertical growth dominated the reshaping process. At higher fluences (the earlier the smaller the initial lateral size of the platelet) curving of edges and corners and finally saturation of deformation occurs due to the influence of surface tension. The deformation of the NiO is accompanied by huge sputtering and creeping of the exposed SiO2-layer. Especially the latter affects the NiO deformation in the interfacial region.
In the present report we will compare those results with similar experiments on thin ZnO- and TiO2-platelets on oxidized Si. As in case of NiO also here pre-structuring of the thin oxide-films was done with the focused ion beam (FIB) technique. The development of the platelets under swift heavy ion irradiation was monitored using our “High Resolution In-Situ Scanning Electron Microscope” installed in the beam line of the UNILAC ion accelerator at the GSI Helmholtz Centre for Heavy Ion Research [2]. This instrument allows us to in-situ monitor the morphological and compositional modification of individual objects in the micro- to nanometer-range under swift heavy ion bombardment, from the very first ion impact up to fluences of some 1015 cm-2. The irradiation can be carried out at any incidence angle between 0o and 90o and under stepwise or continuous azimuthal rotation of the sample.
In contrast to NiO the deformation rate of ZnO and TiO2 is smaller by more than a factor of 5. While in case of ZnO similar objects are formed compared to our previous study on NiO, the TiO2 also shrinks laterally, but remains as an almost flat layer on the underlying pyramidal basis formed by sputtering of SiO2. The results will be discussed regarding the mechanical, thermal and electrical properties of the materials.
Acknowledgement
We thankfully acknowledge the help of D. Severin, M. Bender and C. Trautmann from GSI during the experiments and "Deutsches Bundesministerium für Bildung und Forschung" for project funding.
References
1. R. Ferhati,S. Amirthapandian, M. Fritzsche, L. Bischoff, W. Bolse, REI 19, Nucl. Instr. Meth. B, (2018) in press. 2. S. Amirthapandian, F. Schuchart, and W. Bolse, Rev. Sci. Instrum. 81, (2010) 33702.
Keywords: ZnO- and TiO2-platelets, FIB , UNILAC
  • Lecture (Conference)
    SHIM-ICACS 2018 - 10th International Symposium on Swift Heavy Ions in Matter & 28th International conference on Atomic Collisions in Solids, 01.-06.07.2018, Caen, France

Permalink: https://www.hzdr.de/publications/Publ-27636
Publ.-Id: 27636


Reversible pH-dependent curium(III) biosorption by the bentonite yeast isolate Rhodotorula mucilaginosa BII-R8

Lopez-Fernandez, M.; Moll, H.; Merroun, M. L.
This work describes the molecular characterization of the interaction mechanism of a bentonite yeast isolate, Rhodotorula mucilaginosa BII-R8, with curium(III) as representative of trivalent actinides and europium(III) used as inactive analogue of Cm(III). A multidisciplinary approach combining spectroscopy, microscopy and flow cytometry was applied. Time-Resolved Laser Induced Fluorescence Spectroscopy (TRLFS) analyses demonstrated that the biosorption of Cm(III) is a reversible and pH-dependent process for R. mucilaginosa BII-R8 cells. Two Cm(III)-R. mucilaginosa BII-R8 species were identified having emission maxima at 599.6 and 601.5 nm. They were assigned to Cm(III) species bound to phosphoryl and carboxyl sites from the yeast cell, respectively. Phosphate groups were involved in the sorption of this actinide, as demonstrated by the Eu(III)-phosphate accumulates at the cell membrane shown by microscopy. In addition, cell viability and metabolic potential were assessed to determine the negative effect of Eu(III) in the yeast cells.
The results obtained in this work showed that the interaction of Cm(III) with the yeast R. mucilaginosa BII-R8 cells at circumneutral and alkaline pH values will make this radionuclide more mobile to reach the biosphere. Therefore, geochemical conditions in the bentonite engineering barrier need to be carefully adjusted for the safe deep geological disposal of radioactive wastes.
Keywords: curium; europium; biosorption; yeast Rhodotorula mucilaginosa; Time-Resolved Laser Induced Fluorescence Spectroscopy (TRLFS)

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  • Secondary publication expected from 25.06.2020

Permalink: https://www.hzdr.de/publications/Publ-27635
Publ.-Id: 27635


DFT studies on the nature of Y-Ti-O nanoclusters in bcc Fe

Vallinayagam, M.; Posselt, M.; Faßbender, J.
Nanostructured Ferritic Alloys (NFA) are promising candidates for structural materials of future fusion and fission reactors. They consist of a ferritic or ferritic/martensitic Fe-Cr matrix with a high dispersion of nanometer-size yttria-based oxide particles. In this research project the nature of the yttria-based oxide nanoclusters in a bcc Fe matrix is investigated by Density Functional Theory (DFT). The main goal of the studies is the better understanding of structure, energetics and composition of the clusters.
In the first part of the work three types of structures are considered: (i) clusters consisting of parts of the bixbyite (Y2O3) or pyrochlore (Y2Ti2O7) structure embedded in bcc Fe, (ii) clusters with Y, Ti, and O on bcc sites, and (iii) clusters with of Y, Ti, on bcc sites and O on octahedral interstitial sites of the bcc lattice. Simulation cells containing the three different structures but the same composition of atoms (Fe, Y, Ti, O) are considered, and relaxation calculations are performed using the DFT code VASP. It is found that in the three cases the energetics, i.e. the total binding energy of the clusters, is very similar. This contradicts the statement of Barnard et al. [1] that type (i) structures are most favorable. Further alternative cluster models with a core similar to the NaCl structure and an oxygen atom in the center are constructed and investigated in the second part of the work. For the compositions considered some of these clusters are more stable than those investigated before. Finally, the binding energy of O, Y, Ti atoms, and of the vacancy to selected cluster structures was studied. Oxygen and the vacancy are strongly attracted by the nanoclusters, while the interaction with metal atoms is weaker.
[1] L. Barnard et al. Acta Mater. 60, 935 (2012)
Keywords: Y-Ti-O nanoclusters in Fe, Density Functional Theory
  • Poster
    The 14th International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES 2018), 18.-22.06.2018, Shanghai, China
  • Lecture (Conference)
    NuMat2018: The Nuclear Materials Conference, 14.-18.10.2018, Seattle, USA

Permalink: https://www.hzdr.de/publications/Publ-27634
Publ.-Id: 27634


Diffusion of oxygen in bcc Fe under the influence of other foreign atoms

Wang, X.; Posselt, M.; Faßbender, J.
Density Functional Theory (DFT) and Atomistic Kinetic Monte Carlo (AKMC) simulations are applied to investigate the diffusion of oxygen in bcc Fe under the influence of substitutional foreign atoms, such as Al, Si, P, S, Ti, Cr, Mn, Ni, Y, Mo, and W. These atoms are assumed to be immobile since their diffusion coefficient is much smaller than that of oxygen.
In the first part of the work jumps of oxygen in pure bcc Fe, between first-, second-, and third-neighbor octahedral interstitial sites are investigated by DFT. It is found that the first-neighbor jump is most relevant with the tetrahedral site as the saddle point. The second-neighbor jump consists of two consecutive first-neighbor jumps whereas the barrier of the third-neighbor jump is too high to be significant for the diffusion process. In the second part DFT is applied to determine the modified migration barriers, i.e. for the oxygen jump between the first and the second neighbor of the substitutional foreign atom, etc. Si, P, Ni, Mo and W influence the migration barriers of oxygen and their interaction energy with O is mainly repulsive. While Al, Cr and Mn have also a significant influence on the barriers they show strong attractive interactions. The strongest modification of the barriers is found for S, Ti, and Y where deep attractive states exist. At large distance from the solutes the O migration barriers converge to the value for pure Fe. The most relevant migration paths are first-neighbor jumps between (modified) octahedral sites with (modified) tetrahedral sites as saddle points. Finally, the diffusion coefficient of oxygen is determined by AKMC simulations on a rigid lattice, considering a dilute iron alloy and using the migration barriers calculated by DFT. Si, P, Ni, Mo, and W have almost no influence on the diffusivity of O, i.e. it is nearly identical to that in pure bcc Fe. The presence of Al, Cr, Mn, S, Ti, and Y causes a reduction of the mobility of oxygen. The strongest decrease of the diffusion coefficient is obtained for the foreign atoms S, Ti, and Y.
Keywords: Diffusion of oxygen in iron, Density Functional Theory, Atomistic Monte Carlo simulations
  • Poster
    The 14th International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES 2018), 18.-22.06.2018, Shanghai, China

Permalink: https://www.hzdr.de/publications/Publ-27633
Publ.-Id: 27633


Nanoindentation and nanoscratching of a ferrite/austenite iron bi-crystal: An atomistic study

Al Motasem, A. T.; Posselt, M.; Bergström, J.
Molecular dynamics simulations are applied to investigate the wear/friction behavior of a ferrite/austenite iron bi-crystal, as a model system for duplex stainless steels. The plasticity of the ferrite phase is dominated by dislocations while both dislocations and stacking faults are the primary cause of plastic deformation of the austenite phase. Interestingly, the responses of tribological parameters vary depending on the scratch direction. For instance, the scratch hardness is increased by about 46% whereas the friction coefficient is reduced by about 22% when scratch starts from austenite to ferrite. At the interface, a local softening/hardening occurs because of dislocation-interface interaction. The present results demonstrate that martensitic phase transformation is responsible for experimentally observed high amount of ferrite of the pile-up.
Keywords: Atomistic simulation Ferrite Austenite Wear

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Permalink: https://www.hzdr.de/publications/Publ-27632
Publ.-Id: 27632


Predictive Geometallurgy - State of The Art

Birtel, S.; Kern, M.; Büttner, P.; Bachmann, K.; Frenzel, M.; Gutzmer, J.
SEM-based automated image analysis is well established as a key tool in geometallurgical assessments, as it provides quantitative data on mineralogy and microstructure. It is also widely used in the mining industry to improve recoveries and to monitor process efficiency of processing plants. More recently, automated mineralogy has been also used to assess the presence and distribution of possible by-product or even penalty constituents. The approach at the Helmholtz Institute Freiberg of Resource Technology goes beyond these current applications: data from SEM-based automated analyses such as MLA in combination with complementary analytical methods (such as XRD and EPMA) is statistically assessed in order to predict the behavior of material during beneficiation. The purpose of this approach is to confidently reduce technical risk of raw materials projects whilst also reducing the need for empirical test work.
This study will exemplify this approach with four very different case studies, including (1) on the recovery of Sn from a historic flotation tailings storage facility; (2) on by-product recovery from a chromite ore deposit, (3) on simulating sensor-based presorting; and (4) by-product recovery from a polymetallic base metal ore. All studies were performed by interdisciplinary teams including resource characterization, minerals processing and statistical modelling.
1) A predictive geometallurgical model of a tailings storage facility in the Erzgebirge (Germany) was created based the assessment and weighting of grade, modal mineralogy, liberation, grain size and flotation behavior of tailings intersected by a series of drill cores. All data was geo-referenced and combined to construct a 3D model illustrating the amount of cassiterite–bound tin that can realistically be recovered from the tailing. Results of this study illustrate the importance of combining different tangible parameters to assess the recoverable value that remains in industrial residues – such as flotation tailings.
2) A predictive geometallurgical model was created for an ore body comprising several stratiform chromitite seams in the Bushveld Complex (South Africa). The focus of this study was the assessment of the potential for PGE recovery as a by-product. Samples were collected from a series of drill core intersections of the different chromitite seams. More than 100 individual samples were studied in detail. Results were clustered, focusing on parameters relevant for beneficiation of PGE, such as PGE mineralogy, mineral association, grain sizes etc. These predictions were validated by selected metallurgical tests. Compositional clusters were then related back to well-known geological features.
This integration of data served to define geometallurgical domains.
3) Assessing the success of sensor-based presorting currently requires time-consuming and expensive empirical test work. Yet, the prospects of success can be simulated with automated mineralogy data.
This is illustrated using the example of a mineralogically and texturally complex skarn ore from the Hämmerlein Sn-In-Zn deposit, Germany. Cassiterite is the most important ore mineral and Sn is the major value constituent in the polymetallic skarn ore. The presence and abundance of cassiterite itself (< 4 Vol. %) is not a suitable target for sensor-based sorting. Yet, it appears intimately associated with a cogenetic chlorite-fluorite-sulfide assemblage. Parameters from MLA datasets, such as modal mineralogy and mineral density distribution were used to simulate the prospects of sensor-based sorting using different sensors. The results illustrate that the abundance of rock-forming chlorite and/or the density anomalies may well be used as proxies for the abundance of cassiterite.
4) The mineralogical deportment of Indium in mineralogically complex base metal sulphide ores from a mine in the Iberian pyrite belt was defined in order to constrain the potential to realize credits from this valuable by-product. Different to the previous case study, Indium does deport mostly into major ore-forming sulphides – and rarely forms its own ore minerals. The study is based on a combination of data from assays and MLA, data for geological and processing samples. In addition, an extensive set of mineral chemical data was acquired by EPMA to constrain the In deportment. Statistical regularities in the deportment of In are then used to predict In deportment from assay data alone. This predictive assessment includes statistical uncertainties, achievable recoveries and payable concentrate compositions. This, in turn, may be used in future mine planning.
Key innovations introduced by these three case studies are of general applicability to other metals and ore types. They clearly illustrate the value of conducting predictive geometallurgical assessments already during the latter stages of exploration in a process that will benefit from regular follow-up during the phase of active exploitation.
Keywords: SEM-based automated Image Analysis, mineral liberation, deportment, statistics, deposit, mining operation, geometallurgiacl model
  • Invited lecture (Conferences)
    Application and Technological Developments for Ore Characterization within Geometallurgy, 22.06.2018, Vancouver, Canada
  • Other report
    Vancouver: Zeiss, 2018

Permalink: https://www.hzdr.de/publications/Publ-27630
Publ.-Id: 27630


Lithium Niobate Crystal with Embedded Au Nanoparticles: A New Saturable Absorber for Efficient Mode‐Locking of Ultrafast Laser Pulses at 1 µm

Pang, C.; Li, R.; Li, Z.; Dong, N.; Cheng, C.; Nie, W.; Böttger, R.; Zhou, S.ORC; Wang, J.; Chen, F.
Plasmonic Au nanoparticles embedded in LiNbO3 crystals as efficient saturable absorbers to realize 74.1 ps mode‐locked laser pulse generation at 1 µm are reported. The system is fabricated by Au ion implantation and subsequent annealing, a well‐developed chip technology. The strong optical absorption band peaking at 640 nm is observed due to the localized surface plasmon resonance. Z‐scan investigation shows that the LiNbO3 crystals with embedded Au nanoparticles possess ultrafast saturable absorption properties at near‐infrared 1 µm wavelength. With this feature the Au nanoparticles embedded LiNbO3 wafer is applied as saturable absorber into a laser‐written Nd:YVO4 waveguide platform. Stable laser pulses at 1064 nm based on an efficient passive Q‐switched mode‐locking process, reaching a fundamental repetition rate of 6.4 GHz and a pulse duration of 74.1 ps, are obtained. Since LiNbO3 has broadband applications in various optical systems, this work opens the way to develop intriguing devices in LiNbO3‐based photonic circuits by using embedded metallic nanoparticles.

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Permalink: https://www.hzdr.de/publications/Publ-27629
Publ.-Id: 27629


Radiobiological effects and proton RBE determined by wildtype zebrafish embryos

Szabo, E. R.; Brand, M.; Hans, S.; Hideghety, K.; Karsch, L.; Leßmann, E.; Pawelke, J.; Schürer, M.; Beyreuther, E.
During the last decade, the increasing application of proton radiotherapy and the rising number of long-term survivors gave rise to a vital discussion on potential effects on normal tissue. So far, deviations from clinically applied generic RBE (relative biological effectiveness) of 1.1 were just obtained by in vitro studies, whereas indications from in vivo trials and clinical studies are rare. In the present work, wildtype zebrafish embryos (Danio rerio) were applied to characterize effects of plateau and mid-SOBP proton radiation relative to that induced by clinical MV photon beam reference.
Based on embryonic survival data, RBE values of 1.13 ± 0.08 and of 1.20 ± 0.04 were determined four days after irradiations with 20 Gy plateau and SOBP protons relative to 6 MV photon beams. These RBE values were confirmed by relating the rates of embryos with morphological abnormalities for the respective radiation qualities and doses. Besides survival, the rate of spine bending, as one type of developmental abnormality, and of pericardial edema, as an example for acute radiation effects, were assessed. The results revealed that independent on radiation quality both rates increased with time approaching almost 100 % at the 4th day post irradiation with doses higher than 15 Gy.
To sum up, the applicability of the zebrafish embryo as a robust and simple alternative model for in vivo characterization of radiobiological effects in normal tissue was validated and the obtained RBE values are comparable to previous finding in animal trials.
Keywords: zebrafish embryos, proton irradiation, relative biological effectivity

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Publ.-Id: 27628


Comparison of FIB Resolution for Different Ion Species in Imaging and Writing Mode

Bischoff, L.; Pilz, W.; Hlawacek, G.; Mazarov, P.; Bauerdick, S.; Gierak, J.
Focused Ion Beam (FIB) processing, which is nearly exclusively based on gallium Liquid Metal Ion Sources (LMIS) [1] expands more and more to other ion species also by implementation of other types of ion sources. Many applications in nano-technology could benefit from ion species other than gallium, like local doping by ion implantation, ion beam mixing, ion beam synthesis [2], or direct milling using various ions [3]. The application of Gas Field Ion Sources (GFIS) opens the sub-nm range for ion microscopy in the case of He [4].
A key parameter of FIB applications is the spatial resolution in terms of full width at half maximum (FWHM) of the beam profile, which can be described by e.g. two Gaussian functions or a Holtsmark distribution. Three main parts contribute to the obtainable resolution: a source term containing the virtual source size and the magnification, the spherical aberration, describing geometrical effects and the chromatic aberration depending on the energy spread of the ion source [5]. All contents are influenced by the ion source itself as well as the performance of the ion optics. For an optimum image resolution another shape of the beam profile with a sharp tip should be chosen by a suited alignment than for surface patterning by ion milling where more parallel slopes of the distribution a preferred. For a minimum feature size the beam interaction with the surface as well as the combination of ion species and target material must be put into consideration.
In this contribution the beam resolution will be basic discussed for a broad spectrum of ions beginning for light species, Helium Ion Microscope (Fig. 1) and Be from an AuSiBe LMAIS in a mass separated FIB (Fig. 2) up to very heavy ones, like Au, Bi and polyatomic clusters from them. The obtainable FIB resolution in the image and the patterning mode will be compared and discussed.

[1] J. Gierak; Focused ion beam technology and ultimate applications, Sem. Sci. Technol. 24 (2009), 1.
[2] L. Bischoff, P. Mazarov, L. Bruchhaus and J. Gierak; Liquid metal alloy ion sources – An alternative for focused ion beam technology, Appl. Phys. Rev. 3 (2016), 021101.
[3] S. Bauerdick et al.; Multispecies focused ion beam lithography system and its applications, J. Vac. Sci. Technol. B 31 (2013), 06F404-1.
[4] G. Hlawacek, V. Veligura, R. van Gastel, and B. Poelsema; Helium ion microscopy, J. Vac. Sci. Technol. B 32 (2014), 020801-1.
[5] R.G. Forbes in Charged Particle Optics, ed. J. Orloff, CRC Press (2009).
Keywords: Focused ion beam, Liquid Metal Alloy Ion Source, Helium microscope
  • Lecture (Conference)
    2nd EUFN Workshop 2018, 19.-20.06.2018, Grenoble, France

Permalink: https://www.hzdr.de/publications/Publ-27627
Publ.-Id: 27627


Rayleigh–Ritz based expansion method for wakefields in dielectrically lined rectangular waveguides

Reimann, F.; Michel, P.; Lehnert, U.; van Rienen, U.
In this work, a semi-analytical method for determining wakefields in dielectrically lined rectangular waveguides is presented. This approach is based on a Rayleigh–Ritz method to analytically identify the eigenmodes of the structure, which is currently studied for the application as a so-called ‘wakefield dechirper’. The electric field is subsequently determined through an eigenmode expansion, and the wakefield is calculated from the electric field. By virtue of using an analytic ansatz throughout the wakefield determination, an expression for the Green's function wakefield is found.

The semi-analytical method is then benchmarked against simulations using purely numerical approaches. Compared to numerical approaches, the advantages of the presented method are the independence from any need of discretisation, the computational efficiency of the method's presented Python-based implementation and finally the opportunity to calculate a true Green's function wakefield. From this Green's function, the wake potentials of different bunch shapes can be obtained via convolution.
Keywords: Wakefields Wakefield dechirping Eigenmode expansion Green's function

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Permalink: https://www.hzdr.de/publications/Publ-27626
Publ.-Id: 27626


Magnetic-field-induced quadrupolar ordering and the crystal electric field effect in the distorted kagome lattice antiferromagnet Dy3Ru4Al12

Ishii, I.; Mizuno, T.; Takezawa, K.; Kumano, S.; Kawamoto, Y.; Suzuki, T.; Gorbunov, D. I.; Henriques, M. S.; Andreev, A. V.
To investigate the 4f -electronic states under a crystal electric field (CEF) and the phase transition inDy3Ru4Al12
with the antiferromagnetic transition temperature TN = 7 K, we performed ultrasonic measurements on a single-crystalline sample at zero magnetic field and under fields. The transverse elastic modulus C44 shows a characteristic elastic softening. The CEF analyses indicate that the softening is caused by an interlevel quadrupole interaction between the ground and excited Kramers doublets. Under fields, we found a magnetic-field-induced phase transition along both the [100] and [001] directions in addition to the antiferromagnetic ordering. A plausible origin of the field-induced transition is quadrupolar ordering, which is estimated from our CEF calculation. These results and the negative sign of a quadrupole-quadrupole coupling constant suggest that the effect of geometrical frustration alignment due to the kagome lattice also appears on the electric quadrupoles of the Dy ions with the antiferroquadrupolar-type interaction.

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Permalink: https://www.hzdr.de/publications/Publ-27625
Publ.-Id: 27625


OC-0594: Postoperative [11C]MET-PET predicts radiochemotherapy outcome in glioblastoma: a prospective trial

Krause, M.; Seidlitz, A.; Löck, S.; Jentsch, C.; Platzek, I.; Zöphel, K.; Petr, J.; van den Hoff, J.; Steinbach, J.; Krex, D.; Schackert, G.; Falk, M.; Baumann, M.; Beuthien-Baumann, B.
Despite combined modality treatment involving surgery and adjuvant radiotherapy, a relevant percentage of chordoma and chondrosarcoma patients develop a local recurrence. In a previous study, we identified optic apparatus and/or brainstem compression, histology and GTV volume as prognostic factors for the risk of local failure. The present study aims to analyze patterns of recurrence and correlate local control with a detailed dosimetric analysis.

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Permalink: https://www.hzdr.de/publications/Publ-27624
Publ.-Id: 27624


EP-2137: Development of a modular MRI processing workflow for volumetric analysis of healthy brain tissue

Gommlich, A.; Petr, J.; Raschke, F.; van den Hoff, J.; Krause, M.; Troost, E.
An inherent problem of magnetic resonance imaging (MRI)-based analyses of morphological tissue changes is the absence of a ground truth. A particular issue in cerebral imaging is the lack of consensus regarding the order and manner, in which registration and segmentation algorithms are employed to evaluate volumes and longitudinal changes of different tissue types, e.g., grey and white matter (GM and WM).
Considering shortcomings of a procedure widely applied for global segmentation of the entire brain we developed a modular MRI processing workflow particularly suitable for volumetric analysis of the contralateral hemisphere in brain tumor patients.

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Permalink: https://www.hzdr.de/publications/Publ-27623
Publ.-Id: 27623


Proton beam electron return effect: Monte Carlo simulations and experimental verification

Lühr, A.ORC; Burigo, L. N.; Gantz, S.; Schellhammer, S.; Hoffmann, A. L.
Proton therapy (PT) is expected to benefit from integration with magnetic resonance (MR) imaging. However, the magnetic field distorts the dose distribution and enhances the dose at tissue-air interfaces by the electron return effect (ERE). The objectives were (a) to provide experimental evidence for the ERE in proton beams and (b) to systematically characterise the dependence of the dose enhancement ratio (DER) on magnetic field strength, orientation, proton energy and voxel size by computer simulations.

EBT3 films were irradiated with 200 MeV protons with and without a 0.92 T transverse field of a permanent magnet to determine the DER at effective measurement depths of 0.156 and 0.467 mm from an air interface. High-resolution Monte Carlo simulations were performed to reproduce the irradiation experiments and to calculate the DER for proton energies between 50–200 MeV and magnetic field strengths between 0.35–3 T as function of distance from the air interface. Voxel sizes of 0.05, 0.5 and 1 mm were analysed.

DERs of (2.2  ±  0.4)% and (0.5  ±  0.6)% were measured at 0.156 and 0.467 mm from the air interface, respectively. Measurements and simulations agreed within 0.15%. For a 200 MeV proton beam, the maximum DER in 0.05 mm voxels increased with magnetic field strength from 2.6% to 8.2% between 0.35 and 1.5 T, respectively. For a 1.0 T magnetic field, maximum DER increased from 3.2% to 7.6% between 50 and 200 MeV, respectively. Voxel sizes of 0.5 and 1 mm resulted in maximum DER values of 2.6% and 1.4%, respectively.

The ERE for proton beams in transverse magnetic fields is measurable. The local dose enhancement is significant, well predictable, decreases rapidly with distance from the air interface, and is negligible beyond 1 mm depth. Its impact on air-filled ionisation chambers and porous tissues (e.g. lung) needs to be considered.
Keywords: proton therapy, MRI, MR-guided radiotherapy, dosimetry, magnetic field, electron return effect

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Permalink: https://www.hzdr.de/publications/Publ-27622
Publ.-Id: 27622


Plasmonic response of III-V semiconductor core/shell nanowires studied by pump-probe terahertz spectroscopy

Fotev, I.; Balaghi, L.; Shan, S.; Hübner, R.; Schmidt, J.; Schneider, H.; Helm, M.; Dimakis, E.; Pashkin, A.
We utilize ultrafast optical pump – terahertz probe spectroscopy in order to investigate charge carrier response of GaAs nanowires with InxGa1-xAs and InxAl1-xAs shells. The estimated electron mobilities reach 4000 cm2V−1s−1 and the carrier lifetimes range from 100 to 300 ps depending on the type of the shell.
Keywords: nanowires; terahertz; mobility
  • Poster
    6th EOS Topical Meeting on Terahertz Science & Technology, 06.-09.05.2018, Berlin, Germany

Permalink: https://www.hzdr.de/publications/Publ-27621
Publ.-Id: 27621


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