Static and Dynamic Properties of Vacancies in H.C.P. Metals Many‐Body versus Pair Potentials

Many‐body interatomic potentials based on the embedded atom method are used to study the static properties of small vacancy clusters and dynamic properties of monovacancies in Mg, α‐Ti, and α‐Zr. In agreement with pair potential predictions, quantitative differences due to the elastic material properties characterize the static calculations. Diffusion constants for the monovacancy mechanism described in terms of the Arrhenius law are found to be strongly dependent on the potential barrier at distances below a, the basal lattice parameter.