0000000000408600

AUTHOR

Johannes Bertsch

showing 2 related works from this author

Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations

2016

X-ray absorption spectroscopy is employed to study the local structure of pure and Cr-doped UO2 at 300 K. The U L3-edge EXAFS spectrum is interpreted within the multiplescattering (MS) theory using the results of the classical and ab initio molecular dynamics simulations, allowing us to validate the accuracy of theoretical models. The Cr K-edge XANES is simulated within the full-multiple-scattering formalism considering a substitutional model (Cr at U site). It is shown that both unrelaxed and relaxed structures, produced by ab initio density functional theory (DFT) calculations, fail to describe the experiment.

HistoryX-ray spectroscopyAbsorption spectroscopyExtended X-ray absorption fine structureChemistryAb initio02 engineering and technology021001 nanoscience & nanotechnology01 natural sciencesXANESComputer Science ApplicationsEducationCondensed Matter::Materials ScienceMolecular dynamics0103 physical sciencesDensity functional theoryAtomic physics010306 general physics0210 nano-technologySpectroscopyJournal of Physics: Conference Series
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Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations

2017

This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for a fellowship within the Sciex-NMS programme. A. K. was supported by Latvian Science Council Grant no. 187/2012.

Absorption spectroscopyUranium dioxideAb initioEnergy Engineering and Power Technologychemistry.chemical_elementNanotechnology02 engineering and technologyMolecular dynamics01 natural sciencesMolecular physicschemistry.chemical_compoundUranium dioxide0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]Safety Risk Reliability and QualitySpectroscopyAbsorption (electromagnetic radiation)Waste Management and Disposal010302 applied physicsPhysicsX-ray absorption spectroscopyExtended X-ray absorption fine structureX-ray absorption spectroscopyUranium021001 nanoscience & nanotechnologyEXAFSNuclear Energy and Engineeringchemistry0210 nano-technologyCP2K
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