锂离子电池基础科学问题（ⅩⅣ）——计算方法

doi:10.3969/j.issn.2095-4239.2015.02.014

摘要/Abstract

摘要： 基础理论的创新与计算机性能的大幅度提升为高精度与多尺度的计算模拟提供了可能,这些方法也在锂离子电池的研究中得到了广泛的应用。本文介绍了第一性原理、密度泛函理论、分子动力学、蒙特卡罗、相场模拟、分子力场、有限元等不同时间与空间尺度上的模拟方法的基本原理,并探讨了这些方法在锂离子电池基础研究中的应用,如计算电池电压、电极材料的电子结构、能带结构、迁移路径、缺陷生成能、离子在材料体相及不同微观结构中的输运、材料中温度场分布、应力场分布等。

关键词: 计算方法, 密度泛函, 分子动力学, 经典模拟, 锂离子电池

Abstract: With the rapid development of modern physical theory and computational technology, computer simulations have become efficient methods in materials science, which are also extensively used in the study of lithium ion batteries. In this paper, we introduce the basic principles of commonly used calculation methods in different space and time scales, e.g. Ab initio calculation, density functional theory, molecular dynamics, monte carlo, phase field simulation, force field and finite element method. Their applications in the fundamental research of lithium ion batteris, such as the calculation of the cell voltage, electronic sturcture, band gap, ion transport mechanism in bulk and various microstructures, and the distribution of temperature field and stress field in electrode materials, are also discussed.

Key words: calculation methods, density functional theory, molecular dynamics, classical simulation, lithium ion battery

中图分类号:

O646.21

黄杰, 凌仕刚, 王雪龙, 蒋礼威, 胡勇胜, 肖睿娟, 李泓. 锂离子电池基础科学问题（ⅩⅣ）——计算方法[J]. 储能科学与技术, 2015, 4(2): 215-230.

HUANG Jie, LING Shigang, WANG Xuelong, JIANG Liwei, HU Yongsheng, XIAO Ruijuan, LI Hong. Fundamental scientific aspects of lithium ion batteries(ⅩⅣ)—Calculation methods[J]. Energy Storage Science and Technology, 2015, 4(2): 215-230.

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