Lithium diffusion in layered LixCoO2
Lithium diffusion in layered LixCoO2
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DOI：
10.1149/1.1391130
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发表时间：
2000-07-01
影响因子：
--
通讯作者：
Ceder, G
中科院分区：
文献类型：
--
作者：
Van der Ven, A;Ceder, G
的层状形式的LixCoO 2内的锂扩散的第一性原理调查的结果。动力学Monte Carlo模拟预测，锂扩散是通过双空位机制介导的x = 0和x < 1之间，在无限空位稀释与孤立的空位。双空位迁移机制的激活势垒强烈依赖于锂浓度，导致扩散系数在几个数量级内变化。我们还认为，在高锂浓度的化学扩散系数的表达式中的热力学因素起着重要的作用。(C)2000年电化学学会。S1099-0062（00）02-074-5。All rights reserved.
The results of a first principles investigation of lithium diffusion within the layered form of LixCoO2 are presented. Kinetic Monte Carlo simulations predict that lithium diffusion is mediated through a divacancy mechanism between x = 0 and x < 1 and with isolated vacancies at infinite vacancy dilution. The activation barrier for the divacancy migration mechanism depends strongly on lithium concentration resulting in a diffusion coefficient that varies within several orders of magnitude. We also argue that the thermodynamic factor in the expression of the chemical diffusion coefficient plays an important role at high lithium concentration. (C) 2000 The Electrochemical Society. S1099-0062(00)02-074-5. All rights reserved.