NuFuel & MMSNF 2015

First Workshop on Research into Nuclear Fuel in Europe
and Materials Modeling and Simulation for Nuclear Fuels Workshop
Karlsruhe, Germany, November 16th to 18th, 2015

Updated: Tue 08 Dec 2015, 14:27

Poster 5.3: Analysis of U L3-edge X-ray absorption spectra for uranium dioxide based on molecular dynamics simulations

Matthias Krack1, Dmitry Bocharov1,2, and Alexei Kuzmin2
  • 1: Paul Scherrer Institute, CH–5232 Villigen PSI, Switzerland
  • 2: Institute of Solid State Physics, University of Latvia, LV–1063 Riga, Latvia

Abstract

Uranium L3-edge X-ray absorption spectroscopy is used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure (EXAFS) is interpreted within the ab initio multiple-scattering approach combined with classical molecular dynamics (MD) to account for thermal disorder effects. This MD-EXAFS approach allows for a direct comparison of simulated and experimental EXAFS spectra. Several force field models are assessed in this way and the role of multiple-scattering contributions is evaluated.