锂离子电池LixC6 扩散性质的分子动力学模拟

doi:10.3969/j.issn.1007-2861.2013.07.013

上海大学学报(自然科学版) ›› 2014, Vol. 20 ›› Issue (1): 68-74.doi: 10.3969/j.issn.1007-2861.2013.07.013

锂离子电池Li_xC₆ 扩散性质的分子动力学模拟

姬祥1, 宋亦诚2,3, 张俊乾2,3

1. 上海大学上海市应用数学和力学研究所, 上海 200072; 2. 上海大学理学院, 上海 200444; 3. 上海市力学在能源工程中的应用重点实验室, 上海 200072

收稿日期:2013-05-22 出版日期:2014-02-28 发布日期:2014-02-28
通讯作者: 张俊乾(1963—), 男, 教授, 博士生导师, 研究方向为材料力学、电池材料与系统. E-mail:jqzhang@shu.edu.cn
基金资助:
国家自然科学基金资助项目(11102103, 11172159); 上海市教委基金资助项目(13ZZ070); 上海市科委基金资助项目(12ZR1410200)

Molecular Dynamics Simulation of Diffusion Properties of Li_xC₆ in Li-Ion Battery

JI Xiang1, SONG Yi-cheng2,3, ZHANG Jun-qian2,3

1. Shanghai Institute of Applied Mathematics and Mechanics, Shanghai University, Shanghai 200072, China;
2. College of Sciences, Shanghai University, Shanghai 200444, China;
3. Shanghai Key Laboratory of Mechanics in Energy and Environment Engineering, Shanghai 200072, China

Received:2013-05-22 Online:2014-02-28 Published:2014-02-28

摘要/Abstract

摘要： 采用分子动力学方法, 模拟充电过程中锂离子在石墨层间的扩散行为. 研究了300 K温度下石墨阳极材料的锂离子扩散性质; 计算了Einstein 关系下LiC₆, LiC₁₂ 和LiC₁₈ 的扩散系数, 得到了Li_xC₆ 扩散系数与锂离子浓度的关系曲线. 结果表明, 在充电过程中锂离子电池的扩散系数随嵌锂浓度的变化而变化. 在二阶段和一阶段, 扩散系数分别随浓度的增大而减小, 而在LiC₁₂ 附近, 扩散系数由于结构相变而发生较大变化. 此外, 通过分子动力学可视化图像显示了Li_xC₆ 晶体的微观结构. 实验结果为锂离子电池电极变形的连续尺度模型研究提供了基础数据.

关键词: Li_xC₆, 分子动力学, 扩散系数, 锂离子电池

Abstract: Simulation of the Li-ion diffusion behavior in graphite during the charging process is performed by using molecular dynamics. The Li-ion diffusion properties of the graphite anode material are studied at 300 K. Diffusion coefficients of LiC₆, LiC₁₂ and LiC₁₈are calculated by Einstein relationship. The relationship between diffusion coefficients of Li_xC₆ and Li concentration is obtained. The results show that diffusion coefficient changes with Li concentrations in the charging process. Stage Ⅰ and stage Ⅱ diffusion coefficient decreases with the increasing Li concentration. The diffusion coefficient near LiC₁₂ changes greatly because of the structural phase transition. The simulation results show visual images of the atomic configuration Li_xC₆. The results of the study provide data for Li modelling of Li electrode deformation.

Key words: diffusion coefficient, Li_xC₆, Li-ion battery, molecular dynamics

中图分类号:

O 34

姬祥1, 宋亦诚2,3, 张俊乾2,3. 锂离子电池Li_xC₆ 扩散性质的分子动力学模拟[J]. 上海大学学报(自然科学版), 2014, 20(1): 68-74.

JI Xiang1, SONG Yi-cheng2,3, ZHANG Jun-qian2,3. Molecular Dynamics Simulation of Diffusion Properties of Li_xC₆ in Li-Ion Battery[J]. Journal of Shanghai University（Natural Science Edition）, 2014, 20(1): 68-74.

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锂离子电池Li_xC₆ 扩散性质的分子动力学模拟

Molecular Dynamics Simulation of Diffusion Properties of Li_xC₆ in Li-Ion Battery

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