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

页码：181 / 187

页数：7

共 17 条

[1] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].