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
收藏
页码：1421 / 1427
页数：7
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