Helium heat of solution in Al and Mg using non-linear self-consistent screening of the nucleus

Abstract

A theory of hydrogen in simple metals developed by Popovic et al. (Phys. Rev. B, vol.13, p.590 (1976)) is extended to helium and applied to Al and Mg. In this theory the electronic contribution to the energy is treated using local pseudopotential theory and linear screening. For the contribution due to the nucleus, the non-linear self-consistent screening cloud is required, and this calculation is performed based on the density functional formalism including exchange and correlation effects. The heat of solution, activation energies for interstitial diffusion, and vacancy binding energies have been calculated, and the results compared with experimental quantities in both He-Al and He-Mg systems.