Molecular dynamics simulation of the high lithium ion conductor, La0.6Li0.2TiO3

被引：30

作者：

Katsumata, T

Inaguma, Y

Itoh, M

Kawamura, K

机构：

[1] Tokyo Inst Technol, Mat & Struct Lab, Midori Ku, Yokohama, Kanagawa 2268503, Japan

[2] Tokyo Inst Technol, Fac Sci, Meguro Ku, Tokyo 1528551, Japan

来源：

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN | 1999年 / 107卷 / 07期

关键词：

perovskite-type oxide; La0.6Li0.2TiO3; high Li ion conductor; molecular dynamics simulation; partially ionic model; bond covalence; optimum lattice size;

D O I：

10.2109/jcersj.107.615

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Molecular dynamics (MD) simulation was carried out on the high Li ion conductor, La0.6Li0.2TiO3:, using the partially ionic model (PIM). MD simulation of the Li ion conductivity with the variation of mobile ion size under high pressure revealed that this compound had the optimum lattice size for Li ion conduction and that the skeletal lattice was too small for Li+ ion to show the highest conductivity.

引用

页码：615 / 621

页数：7

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