Molecular dynamics was used to investigate the relationship between the intrinsic structure and transport properties of lithium ions in LiFePO4 cathode materials. The results showed that it was more favorable for Li ion diffusion when crystalline LiFePO4 grew along specific [100] directions, which could cause higher lithium diffusivity through a one-dimensional [010] migration path. The change in Li ion diffusivity with temperature revealed that higher temperatures resulted in higher disorder of the atoms (or ions) and made Li-O bonding relatively weaker; suggesting that Li diffusion was influenced by the microstructure of LiFePO4, and particularly the bonding strength between Li and O atoms.

Modelling Study of Li Ion Diffusion and Microstructure of LiFePO4. Zhang, P., Zhang, D., Yuan, Q., Ren, X., Golden, T.D.: Solid State Sciences, 2011, 13[8], 1510-5