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

被引：9

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] PSI, CH-5232 Villigen, Switzerland

[2] Univ Latvia, Inst Solid State Phys, Kengaraga 8, LV-1063 Riga, Latvia

来源：

PROGRESS IN NUCLEAR ENERGY | 2017年 / 94卷

基金：

欧盟地平线“2020”;

关键词：

Uranium dioxide; X-ray absorption spectroscopy; EXAFS; Molecular dynamics; CP2K; URANIUM-DIOXIDE; THERMAL-PROPERTIES; LOCAL-STRUCTURE; EXAFS; EQUILIBRIUM; POTENTIALS; LATTICE; REO3;

D O I：

10.1016/j.pnucene.2016.07.017

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

Uranium La-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. (C) 2016 Elsevier Ltd. All rights reserved.

引用

页码：187 / 193

页数：7

共 38 条

[1] Development of methods of EXAFS spectroscopy on synchrotron radiation beams: Review [J].

Aksenov, V. L. ;

Koval'chuk, M. V. ;

Kuz'min, A. Yu. ;

Purans, Yu. ;

Tyutyunnikov, S. I. .

CRYSTALLOGRAPHY REPORTS, 2006, 51 (06) :908-935

[2] Advanced doped UO2 pellets in LWR applications [J].

Arborelius, Jakob ;

Backman, Karin ;

Hallstadius, Lars ;

Limbaeck, Magnus ;

Nilsson, Jimmy ;

Rebensdorff, Bjoern ;

Zhou, Gang ;

Kitano, Koji ;

Loefstroem, Reidar ;

Roennberg, Gunnar .

JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 2006, 43 (09) :967-976

[3] Evaluation of thermal properties of UO2 and PuO2 by equilibrium molecular dynamics simulations from 300 to 2000 K [J].

Arima, T ;

Yamasaki, S ;

Inagaki, Y ;

Idemitsu, K .

JOURNAL OF ALLOYS AND COMPOUNDS, 2005, 400 (1-2) :43-50

[4] ANHARMONIC VIBRATIONS IN UO2 AS DETERMINED BY EXAFS [J].

BARRETT, NT ;

GREAVES, GN ;

WILLIS, BTM ;

ANTONINI, GM ;

THORNLEY, FR .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1988, 21 (22) :L791-L796

[5] Classical molecular dynamics simulation of UO2 to predict thermophysical properties [J].

Basak, CB ;

Sengupta, AK ;

Kamath, HS .

JOURNAL OF ALLOYS AND COMPOUNDS, 2003, 360 (1-2) :210-216

[6] Theoretical modeling of the complexes of iron impurities and oxygen vacancies in SrTiO3 [J].

Blokhin, Evgeny ;

Kotomin, Eugene ;

Kuzmin, Alexei ;

Purans, Juris ;

Evarestov, Robert ;

Maier, Joachim .

APPLIED PHYSICS LETTERS, 2013, 102 (11)

[7] The microXAS beamline at the Swiss Light source: towards nano-scale imaging [J].

Borca, C. N. ;

Grolimund, D. ;

Willimann, M. ;

Meyer, B. ;

Jefimovs, K. ;

Vila-Comamala, J. ;

David, C. .

9TH INTERNATIONAL CONFERENCE ON X-RAY MICROSCOPY, 2009, 186

[8] Possible Bose-condensate behavior in a quantum phase originating in a collective excitation in the chemically and optically doped Mott-Hubbard system UO2+x [J].

Conradson, Steven D. ;

Durakiewicz, Tomasz ;

Espinosa-Faller, Francisco J. ;

An, Yong Q. ;

Andersson, David A. ;

Bishop, Alan R. ;

Boland, Kevin S. ;

Bradley, Joseph A. ;

Byler, Darrin D. ;

Clark, David L. ;

Conradson, Dylan R. ;

Conradson, Leilani L. ;

Costello, Alison L. ;

Hess, Nancy J. ;

Lander, Gerard H. ;

Llobet, Anna ;

Martucci, Mary B. ;

Mustre de Leon, Jose ;

Nordlund, Dennis ;

Lezama-Pacheco, Juan S. ;

Proffen, Thomas E. ;

Rodriguez, George ;

Schwarz, Daniel E. ;

Seidler, Gerald T. ;

Taylor, Antoinette J. ;

Trugman, Stuart A. ;

Tyson, Trevor A. ;

Valdez, James A. .

PHYSICAL REVIEW B, 2013, 88 (11)

[9]

CP2K developers group, 2000, CP2K COD

[10] Neutron Diffraction Study of the in Situ Oxidation of UO2 [J].

Desgranges, Lionel ;

Baldinozzi, Gianguido ;

Rousseau, Gurvan ;

Niepce, Jean-Claude ;

Calvarin, Gilbert .

INORGANIC CHEMISTRY, 2009, 48 (16) :7585-7592

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