Inert Gases in Solids: Interatomic Potentials and Their Influence on Rare-Gas Mobility

摘要: A modification of the Wedepohl method for determination interatomic potentials between closed-shell atoms and ions was developed applied to rare gases. Both Slater Kohn-Sham exchange approximations were employed in calculation atomic charge distributions also overlap region atoms. The He-${\mathrm{Cu}}^{+}$ short-range ${\mathrm{Cu}}^{+}$-${\mathrm{Cu}}^{+}$ interactions calculated by same technique. Using five different describe copper lattice, minimum energy configuration an interstitial He atom determined. (1, 0, 0) octahedral position lattice found be most stable, independent potential. Despite variations potentials, activation migration lie within narrow range 0.45 0.71 eV path along a 110 g crystallographic direction. Our calculations therefore show that will mobile at or below room temperature trap-free lattice.