Point defect and transport properties were predicted by means of atomistic simulation. The results suggested that the predominant intrinsic defect reaction was anion Frenkel. On the other hand, the formation energies were high enough to suggest that the intrinsic defect concentrations were low. The migration activation energies were consistent with F being the most mobile species; transported in the ab-plane via the formation of a split interstitial configuration. The transport of both F and Ni was expected to be considerably anisotropic.

Simulation of Fluorine Migration in NiF2. K.J.W.Atkinson, R.W.Grimes, S.L.Owens: Solid State Ionics, 2002, 150[3-4], 443-8