Ab Initio Electronic Structure Study of α-Zirconium and Hydrogen

Abstract

The electronic structures of α-zirconium (Zr) and hydrogen (H) were calculated using density functional theory with the ultrasoft pseudopotential and generalized gradient approximation. The binding energy between a Zr vacancy and H, the migration energies of H in Zr with and without a Zr vacancy and the migration energy of a Zr vacancy with H were calculated, and the strong binding between a Zr vacancy and H was quantitatively demonstrated.