Molecular dynamics study of oxygen self-diffusion in reduced CeO2

被引：71

作者：

Gotte, A.

Spangberg, D. ^{[1
]}

Hermansson, K.

Baudin, M.

机构：

[1] Uppsala Univ, Uppsala Multidisciplinary Ctr Adv Computat Sci, UPPMAX, Uppsala, Sweden

[2] Angstrom Lab, Dept Chem Mat, Uppsala, Sweden

来源：

SOLID STATE IONICS | 2007年 / 178卷 / 25-26期

关键词：

diffusion; molecular dynamics; cerium dioxide;

D O I：

10.1016/j.ssi.2007.08.003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The oxygen self-diffusion in partially reduced CeO2 has been investigated by large-scale Molecular Dynamics simulations, in the temperature range between 800 and 2200 K. Simulation boxes with similar to 4100 and similar to 33,000 ions were investigated for randomly distributed oxygen vacancies and Ce3+ ions. Our calculated self-diffusion coefficients vary between 10(-8) and 10(-6) cm(2)/s in the temperature range studied. The activation energy and D-0 values are also reported. The oxygen diffusion mechanism has also been analyzed: only a (< 100 > vacancy mechanism is observed. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：1421 / 1427

页数：7

共 35 条

[1] Allen M.P., 1989, Computer Simulation of Liquids
[2] Optimization of ionic conductivity in doped ceria
Andersson, DA
Simak, SI
Skorodumova, NV
Abrikosov, IA
Johansson, B
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2006, 103 (10) : 3518 - 3521
[3] DIFFUSION CHARACTERISTICS OF ACTINIDE OXIDES
ANDO, K
OISHI, Y
[J]. JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 1983, 20 (12) : 973 - 982
[4] Molecular dynamics simulation of yttria-stabilized zirconia between 300 and 2000 K
Arima, T
Fukuyo, K
Idemitsu, K
Inagaki, Y
[J]. JOURNAL OF MOLECULAR LIQUIDS, 2004, 113 (1-3) : 67 - 73
[5] THE CRYSTAL-STRUCTURE OF A-CE2O3
BARNIGHAUSEN, H
SCHILLER, G
[J]. JOURNAL OF THE LESS-COMMON METALS, 1985, 110 (1-2): : 385 - 390
[6] A molecular dynamics study of MgO(111) slabs
Baudin, M
Wojcik, M
Hermansson, K
[J]. SURFACE SCIENCE, 1997, 375 (2-3) : 374 - 384
[7] BAUDIN M, UNPUB
[8] Investigation of the oxygen storage process on ceria- and ceria-zirconia-supported catalysts
Bedrane, S
Descorme, C
Duprez, D
[J]. CATALYSIS TODAY, 2002, 75 (1-4) : 401 - 405
[9] NEW EQUATIONS OF MOTION FOR MOLECULAR-DYNAMICS SYSTEMS THAT CHANGE SHAPE
CLEVELAND, CL
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (08) : 4987 - 4993
[10] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS
DICK, BG
OVERHAUSER, AW
[J]. PHYSICAL REVIEW, 1958, 112 (01): : 90 - 103

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