Journal of Shanghai University(Natural Science Edition) ›› 2014, Vol. 20 ›› Issue (1): 68-74.doi: 10.3969/j.issn.1007-2861.2013.07.013

• Composite Materials • Previous Articles     Next Articles

Molecular Dynamics Simulation of Diffusion Properties of LixC6 in Li-Ion Battery

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

  1. 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

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 LiC18 are calculated by Einstein relationship. The relationship between diffusion coefficients of LixC6 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 LixC6. The results of the study provide data for Li modelling of Li electrode deformation.

Key words: diffusion coefficient, LixC6, Li-ion battery, molecular dynamics

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