中国物理B ›› 2023, Vol. 32 ›› Issue (6): 66601-066601.doi: 10.1088/1674-1056/ac9606

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Strain effects on Li+ diffusion in solid electrolyte interphases: A molecular dynamics study

Xiang Ji(姬祥)1 and Junqian Zhang(张俊乾)1,2,†   

  1. 1 Shanghai Institute of Applied Mathematics and Mechanics, School of Mechanics and Engineering Science, Shanghai University, Shanghai 200444, China;
    2 Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai University, Shanghai 200444, China
  • 收稿日期:2022-05-09 修回日期:2022-09-20 接受日期:2022-09-29 出版日期:2023-05-17 发布日期:2023-05-22
  • 通讯作者: Junqian Zhang E-mail:jqzhang2@shu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11872236).

Strain effects on Li+ diffusion in solid electrolyte interphases: A molecular dynamics study

Xiang Ji(姬祥)1 and Junqian Zhang(张俊乾)1,2,†   

  1. 1 Shanghai Institute of Applied Mathematics and Mechanics, School of Mechanics and Engineering Science, Shanghai University, Shanghai 200444, China;
    2 Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai University, Shanghai 200444, China
  • Received:2022-05-09 Revised:2022-09-20 Accepted:2022-09-29 Online:2023-05-17 Published:2023-05-22
  • Contact: Junqian Zhang E-mail:jqzhang2@shu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11872236).

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摘要： Dilithium ethylene dicarbonate (Li2EDC) and dilithium butylene dicarbonate (Li2BDC) are the common organic compositions of the solid electrolyte interphase (SEI) layers in rechargeable lithium-ion batteries. The Li+ diffusion in the amorphous and ordered phases of Li2EDC and Li2BDC under various strains has been investigated by using molecular dynamics simulations. It is found that different strains lead to diverse changes in Li+ diffusivity. The tensile strain makes the Li+ diffusion coefficients increase in amorphous and ordered Li2EDC or Li2BDC, and the compressive strain makes the Li+ diffusion coefficients decrease in them. The average Li+ coordination number calculation, ion conductivity calculation and the calculation of the residence autocorrelation function in amorphous and ordered Li2EDC or Li2BDC are performed to further analyze the strain effects on Li+ transport in them. The factors influencing Li+ diffusion in amorphous and ordered Li2EDC or Li2BDC under the strain are discussed.

关键词: molecular dynamics, alkyl dicarbonate, strain effect, diffusion

Abstract: Dilithium ethylene dicarbonate (Li2EDC) and dilithium butylene dicarbonate (Li2BDC) are the common organic compositions of the solid electrolyte interphase (SEI) layers in rechargeable lithium-ion batteries. The Li+ diffusion in the amorphous and ordered phases of Li2EDC and Li2BDC under various strains has been investigated by using molecular dynamics simulations. It is found that different strains lead to diverse changes in Li+ diffusivity. The tensile strain makes the Li+ diffusion coefficients increase in amorphous and ordered Li2EDC or Li2BDC, and the compressive strain makes the Li+ diffusion coefficients decrease in them. The average Li+ coordination number calculation, ion conductivity calculation and the calculation of the residence autocorrelation function in amorphous and ordered Li2EDC or Li2BDC are performed to further analyze the strain effects on Li+ transport in them. The factors influencing Li+ diffusion in amorphous and ordered Li2EDC or Li2BDC under the strain are discussed.

Key words: molecular dynamics, alkyl dicarbonate, strain effect, diffusion

中图分类号:  (Diffusion in solids)

  • 66.30.-h
02.70.Ns (Molecular dynamics and particle methods)