A study was made of Li+ jump frequencies in olivine cathode material. As well as the principal diffusion pathways along [010], relevant particle motion along [001] was also found. A very detailed landscape of many-particle motion was produced; consistent with the complex nature of the diffusion phenomenon. Patterns of Frenkel defect creation and migration were described in stoichiometric defect-free LiFePO4 as well as in the presence of antisite defects. The importance of many-particle Li hopping in capturing diffusion and transport processes in detail was stressed.

Atomistic Investigation of Li+ Diffusion Pathways in the Olivine LiFePO4 Cathode Material. Boulfelfel, S.E., Seifert, G., Leoni, S.: Journal of Materials Chemistry, 2011, 21, 16365-72