By using a generalized grand canonical approach, the relationships between the effective formation energies, entropies and volumes of atomic defects in ordered compounds were derived. The migration energies for several possible self-diffusion paths were determined by using transition-state theory together with ab initio electron theory.

Theory of Atomic Defects and Diffusion in Ordered Compounds and Application to B2-FeAl. M.Fahnle, J.Mayer, N.Meyer: Intermetallics, 1999, 7[3-4], 315-23