期刊
ACTA MATERIALIA
卷 56, 期 6, 页码 1366-1373出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2007.11.027
关键词
diffusion mechanism; correlation factor; superionic conductor; molecular dynamics; Monte Carlo method
The high-temperature superionic phase of lithium oxide is characterized by a high concentration of Frenkel defects and a diffusion mechanism involving several types of atomic jumps. We have calculated the tracer-correlation factor and analyzed the migration paths of the Li ions obtained by molecular dynamics (MD). A kinetic Monte Carlo code, simulating the lithium vacancy diffusion, has been developed and used to predict the correlation factor as a function of the atomic fraction of defects. There is a good agreement with the result directly obtained by MD. The analysis of the jump paths shows that the direct exchange between a vacancy and a migrating atom is the main part of the diffusion mechanism. The other atomic jumps, although complex, mostly imply vacancies. The Li+ fast-diffusion proceeds by a vacancy mechanism involving several jump types. (C) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据