离子迁移动力学的计算材料学研究方法概述及其在锂离子电池材料中的应用
Computational Materials Sciences Methods for Studying Ionic Transport Dynamics and Their Applications in Lithium Ion Battery Materials

锂离子的迁移及扩散动力学行为是影响锂离子电池倍率性能的最重要的因素之一.计算材料学的发展为模拟锂离子在电池材料中的迁移及扩散提供了各种不同的计算方法,包括蒙特卡罗模拟、分子动力学模拟、绝热轨道方法和弹性能带方法等.讨论了这些方法的特点、适用范围、计算结果的精度和可靠性,并就这些方法在研究锂离子电池材料离子输运行为上的应用实例进行综述.
The Li ion migration and diffusion dynamics is one of the most important factors that affect the rate performance of the Li ion batteries.The development of the computational materials sciences provides various methods to study the Li ion migration and diffusion behaviors in the Li ion battery materials.Those methods include Monte Carlo simulation,molecular dynamics simulation,adiabatic trajectory approximation,and nudged elastic band methods,and so on.The characters of these methods,range of their application,accuracy and reliability of the computational results from those methods have been reviewed,and the typical examples of those methods used in studying the Li ion transport in lithium ion battery materials