By using density functional theory in the local-density approximation, and the ab initio pseudopotential method, a monovacancy formation energy of 0.83eV and migration energies of 0.47 and 0.45eV were estimated for vacancy-mediated self-diffusion along the c-axis and in the basal plane of the hexagonal phase. These migration energies fitted the experimental values which were obtained upon assuming that the vacancy migrated in resistivity-recovery stage III. However, both the theoretical values for monovacancy formation and migration, as well as the experimental values (obtained by assuming migration in stage III) gave values, for the self-diffusion activation-energy, which were considerably smaller than the activation energy which was deduced from tracer self-diffusion experiments.

ab initio Calculation of the Formation and Migration Energies for Monovacancies in Mg. H.Krimmel, M.Fähnle: Physical Review B, 2000, 62[9], 5489-91