Impurity-vacancy binding energy in transition metals

Abstract

The impurity-vacancy binding energy is calculated using a tight binding scheme. The displaced charge is determined in the Hartree-Fock Slater approximation in order to take into account the presence of ferromagnetism at the end of the first transition series. Friedel's rule is introduced for self-consistency up to the first nearest neighbors of the vacancy. A direct comparison with the experimental data is difficult but the electronic part of the binding energy is a small part of ΔQ, the difference between the activation energies for self-diffusion and impurity diffusion.