We present systematic ab initio local-density-functional calculations for defect interactions in Al. In particular, we calculate interaction energies of both impurity-vacancy and impurity-impurity pairs on first- and second-neighbor sites; as impurities, we choose Sc-As ($3d$ and $4sp$ series) and Y-Sb ($4d$ and $5sp$ series). The present method is based on the Kohn-Korringa-Rostoker Green's-function method. The calculations reproduce well the experimental values for the vacancy-solute interaction and elucidate the micromechanisms of the vacancy-impurity and impurity-impurity binding energies.

• Received 8 December 1995

DOI:https://doi.org/10.1103/PhysRevB.53.8971