Fundamental scientific aspects of lithium ion batteries(ⅩⅣ)—Calculation methods

doi:10.3969/j.issn.2095-4239.2015.02.014

Abstract

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

CLC Number:

O646.21

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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