铜薄膜中锂离子扩散的温度效应和厚度影响  

Influence of Temperature and Thickness on Li Diffusion in Copper Film

作　　者：熊志华[1] 雷敏生[1] 汪胜前[2] 彭健飞[2] 

机构地区：[1]江西师范大学物理系,江西南昌330027 [2]江西科技师范学院物理系

出　　处：《江西科学》2005年第4期310-311,324,共3页Jiangxi Science

基　　金：江西省光电子与通信重点实验室开发基金资助项目(No.2004008;2004009)。

摘　　要：基于密度泛函理论,应用第一性原理分子动力学方法具体包括SMD和FMD方法,分别研究了锂离子在不同薄膜厚度中的扩散势垒及粒子的均方位移(MSD),研究结果表明:随着温度的提高,加剧了锂离子在铜薄膜中的扩散;扩散势垒与薄膜厚度间存在非线性关系。Based on local density functional theory, the First - Principles molecular dynamics calculations including selective molecular dynamics and full molecular dynamics, are applied to calculate the barriers of Li diffusion in copper film with different thickness and the mean square displacements of the Li and Cu atoms as a function of time. The calculated results show. the diffusion is more obvious with higher temperature; there exits a nonlinear relation between diffusion barriers and thickness of copper film.

关 键 词：铜薄膜 锂离子 扩散 分子动力学 第一性原理 

分 类 号：O481[理学—固体物理]