Simulation of flourine migration in NiF2

The point defect and transport properties of nickel fluoride have been predicted using atomistic simulation. Results suggest that the dominant intrinsic defect reaction is anion Frenkel, however, formation energies are sufficiently high to suggest that intrinsic defect concentrations are low. Migration activation energies are consistent with flourine, as the most highly mobile species, being transported in the ab plane via the formation of a split interstitial configuration. Transport of both flourine and nickel will be considerably anisotropic.