MOLECULAR-DYNAMICS ANALYSIS OF IMPURITY IONS BEHAVIOR IN BETA''-AL2O3

被引：7
|
作者：
ITO, O
MUKAIDE, M
YOSHIKAWA, M
机构：
[1] Hitachi Research Laboratory, Hitachi Ltd., Hitachi, 319-12
来源：
SOLID STATE IONICS | 1995年 / 80卷 / 3-4期
关键词：
NA/S BATTERY; SOLID ELECTROLYTE; COMPUTER SIMULATION; ION DIFFUSION;
D O I：
10.1016/0167-2738(95)00145-V
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 effects of foreign impurity ions in the conduction plane on the beta''-Al2O3 lattice have been analyzed by molecular dynamics. As impurity ions, K and Ca ions were chosen and Na sites in the conduction plane were replaced with these ions. Results are summarized as follows: (1) The beta''-Al2O3 lattice expands perpendicular to the conduction plane when K ions are doped; (2) Ca ions do not contribute to expansions of the beta''-Al2O3 lattice; (3) both K and Ca ions reduce the mean square displacement of Na ions, which can be attributed to decreased Na ion diffusion.
引用
收藏
页码：181 / 187
页数：7
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