MD calculation studies of residence site and diffusion path of Li ions in perovskite-type (LaLi)TiO3

被引：18
|
作者：
Maruyama, Yasuaki [1 ]
Ogawa, Hiroaki
Kamimura, Makoto
Kobayashi, Michisuke
机构：
[1] Niigata Univ, Grad Sch Sci & Technol, Niigata 9502181, Japan
[2] Niigata Univ, Dept Phys, Niigata 9502181, Japan
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2006年 / 75卷 / 06期
关键词：
Li ion conductor; superionic conductor; perovskite; off-site;
D O I：
10.1143/JPSJ.75.064602
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
A computer simulation is performed by a molecular dynamics method to study the structural and dynamical properties in superionic conductor La4/3-xLi3x square 2/3-2xTi2O6 (square = vacancy), which is the perovskite-type Li ion conductor. At low Li concentrations, Li ions conduct with a two-dimensional motion, while Li ions diffuse with a three-dimensional motion at high Li ion concentrations. The partial distribution function for Li-Ti and the diffusion paths of Li ions suggest that Li ions stay for a long time at off-site positions which are 2.7 angstrom away from a body-centered Ti ion. The Li ion concentration dependence of or is in approximate agreement with experiments.
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页数：5
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