Atomic defects and diffusion in intermetallic compounds with D03structure: an ab-initio study

Abstract

Abstract The effective formation energies of vacancies and antistructure atoms in the D03 phase of FexAl1–x, FexSi1–x and NixSb1–x are calculated by means of the ab-initio electron theory and statistical mechanics. It is shown how the results of these calculations can be combined with available experimental data mainly from tracer diffusion studies, positron-annihilation experiments, quasielastic neutron scattering, and quasielastic Mossbauer studies to promote the understanding of the diffusion mechanisms in these materials.