6533b7ddfe1ef96bd1273ef3
RESEARCH PRODUCT
Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations
Juris PuransJohannes BertschMatthias MartinEugene A. KotominMelanie CholletDmitry BocharovDmitry BocharovDaniel GrolimundAlexei KuzminMatthias Kracksubject
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-technologySpectroscopydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-05-01 | Journal of Physics: Conference Series |