Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
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Date
2017
Authors
Bocharov, Dmitry
Chollet, Mélanie
Krack, Matthias
Bertsch, Johannes Johannes
Grolimund, Daniel
Martin, Matthias
Kuzmin, Alexei
Purans, Juris
kotomin, Eugene A.
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier Ltd
Abstract
Uranium L3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure (EXAFS) was interpreted within the ab initio multiple-scattering approach combined with classical molecular dynamics to account for thermal disorder effects. Nine force-field models were validated, and the role of multiple-scattering contributions was evaluated.
Description
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.
Keywords
Research Subject Categories::NATURAL SCIENCES:Physics , CP2K , EXAFS , Molecular dynamics , Uranium dioxide , X-ray absorption spectroscopy