Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations

被引：1

作者：

Bocharov, Dmitry ^{[1
,2
]}

Chollet, Melanie ^{[1
]}

Krack, Matthias ^{[1
]}

Bertsch, Johannes ^{[1
]}

Grolimund, Daniel ^{[1
]}

Martin, Matthias ^{[1
]}

Kuzmin, Alexei ^{[2
]}

Purans, Juris ^{[2
]}

Kotomin, Eugene ^{[2
]}

机构：

[1] Paul Scherrer Inst, CH-5232 Villigen, Switzerland

[2] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

来源：

16TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS16) | 2016年 / 712卷

关键词：

X-RAY-DIFFRACTION; UO2; SPECTROSCOPY; FUEL;

D O I：

10.1088/1742-6596/712/1/012091

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

X-ray absorption spectroscopy is employed to study the local structure of pure and Cr-doped UO2 at 300 K. The U L-3-edge EXAFS spectrum is interpreted within the multiple scattering (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.

引用

页数：4

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