Simulations were used to investigate ionic diffusion and the structure of LiFePO4 cathode material. The results corresponded well with published experimental observations. The simulation results indicated that the diffusion of lithium ions was thermally activated and was more significant than that of other ions. Compared with other cathode materials, the ion shifts were less significant in LiFePO4. This suggested that LiFePO4 was more thermally stable. Snapshots of the positions of lithium atoms over a range of steps provided a microscopic picture which showed that the lithium ions migrated through one-dimension channels.

Molecular Dynamics Study on Ion Diffusion in LiFePO4 Olivine Materials. Zhang, P., Wu, Y., Zhang, D., Xu, Q., Liu, J., Ren, X., Luo, Z., Wang, M., Hong, W.: Journal of Physical Chemistry A, 2008, 112[24], 5406-10