Formation and migration properties of the rare gases He, Ne, Ar, Kr, and Xe in nickel

Abstract

The energies of formation and migration of various rare gas-point defect complexes in an f.c.c. nickel lattice have been calculated for He, Ne, Ar, Kr, and Xe. Formation energies of rare gas atoms at interstitial sites are compared with those in substitutional sites. Binding energies are presented for self-interstitials and vacancies trapped to the various rare gas substitutionals. We also present migration energies and migration paths for various rare gas interstitials and substitutionals with and without trapped vacancies and self-interstitials. The migration energies are compared with the breakup energies for the corresponding complexes. We find that divacancy-rare gas complexes are rather stable and will migrate at relatively low energies compared to other substitutional rare gas migration processes.