Dynamic Monte Carlo simulations of diffusion in LiyMn2O4

被引：53
|
作者：
Darling, R [1 ]
Newman, J
机构：
[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA
来源：
JOURNAL OF THE ELECTROCHEMICAL SOCIETY | 1999年 / 146卷 / 10期
关键词：
D O I：
10.1149/1.1392547
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
Monte Carlo techniques are used to simulate the thermodynamics and diffusion of Li in the intercalation compound LiyMn2O4.. Results are presented for stoichiometric LiyMn2O4 and for Li-rich LiyMn2O4 containing pinned Li. The predicted theoretical open-circuit potential compares favorably with literature results. The influence of Li-Li interactions on the activation energy leads to a diffusion coefficient that depends upon concentration. The diffusion coefficient is interpreted in terms of a thermodynamic factor and a binary interaction parameter. (C) 1999 The Electrochemical Society. S0013-4651(99)04-094-X. All rights reserved.
引用
收藏
页码：3765 / 3772
页数：8
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