Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations

Dmitry Bocharov; Melanie Chollet; Matthias Krack; Johannes Bertsch; Daniel Grolimund; Matthias Martin; Alexei Kuzmin; Juris Purans; Eugene Kotomin

doi:10.1016/j.pnucene.2016.07.017

Analysis of the U L₃-edge X-ray absorption spectra in UO₂ using molecular dynamics simulations

Dmitry Bocharov^*
, Melanie Chollet
, Matthias Krack
, Johannes Bertsch
, Daniel Grolimund
, Matthias Martin
, Alexei Kuzmin
, Juris Purans
, Eugene Kotomin

^*Corresponding author for this work

Paul Scherrer Institute

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

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.

Original language	English
Pages (from-to)	187-193
Number of pages	7
Journal	Progress in Nuclear Energy
Volume	94
DOIs	https://doi.org/10.1016/j.pnucene.2016.07.017
Publication status	Published - 1 Jan 2017

Keywords

CP2K
EXAFS
Molecular dynamics
Uranium dioxide
X-ray absorption spectroscopy

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10.1016/j.pnucene.2016.07.017

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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.",

keywords = "CP2K, EXAFS, Molecular dynamics, Uranium dioxide, X-ray absorption spectroscopy",

author = "Dmitry Bocharov and Melanie Chollet and Matthias Krack and Johannes Bertsch and Daniel Grolimund and Matthias Martin and Alexei Kuzmin and Juris Purans and Eugene Kotomin",

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AU - Bocharov, Dmitry

AU - Chollet, Melanie

AU - Krack, Matthias

AU - Bertsch, Johannes

AU - Grolimund, Daniel

AU - Martin, Matthias

AU - Kuzmin, Alexei

AU - Purans, Juris

AU - Kotomin, Eugene

PY - 2017/1/1

Y1 - 2017/1/1

N2 - 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.

AB - 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.

KW - CP2K

KW - EXAFS

KW - Molecular dynamics

KW - Uranium dioxide

KW - X-ray absorption spectroscopy

UR - https://www.scopus.com/pages/publications/84979669453

U2 - 10.1016/j.pnucene.2016.07.017

DO - 10.1016/j.pnucene.2016.07.017

M3 - Article

AN - SCOPUS:84979669453

SN - 0149-1970

VL - 94

SP - 187

EP - 193

JO - Progress in Nuclear Energy

JF - Progress in Nuclear Energy

ER -

Analysis of the U L₃-edge X-ray absorption spectra in UO₂ using molecular dynamics simulations

Abstract

Keywords

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