Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations. (January 2017)

• Record Type: Journal Article
• Authors: Bocharov, Dmitry; Chollet, Melanie; Krack, Matthias; Bertsch, Johannes; Grolimund, Daniel; Martin, Matthias; Kuzmin, Alexei; Purans, Juris; Kotomin, Eugene
• Is Part Of: Progress in nuclear energy. Volume 94(2017:Jan.)
• Page Start: 187
• Page End: 193
• Publication Date: 2017-01
• Subjects: Uranium dioxide -- X-ray absorption spectroscopy -- EXAFS -- Molecular dynamics -- CP2K; Nuclear energy -- Periodicals; Nuclear engineering -- Periodicals; 333.7924
• DOI: 10.1016/j.pnucene.2016.07.017
• Languages: English
• ISSNs: 0149-1970

Abstract

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.