Diffusion in Metals and Intermetallic Compounds: The Impact of AB-INITIO Calculations

Abstract

ABSTRACTBy means of statistical mechanics the relations between the effective formation energies, entropies and volumes of atomic defects in ordered compounds which may be obtained experimentally and the parameters characterizing the microscopic properties of the single defects are derived, and the microscopic parameters are determined by the ab-initio electron theory. In a second step, the migration energies for possible self-diffusion paths are calculated by the transition-state theory in combination with the ab-initio electron theory. Results are reported for B2-FeAl and for Fe3Al, Ni3Sb and Fe3Si with D03 structure, and the impact of the calculations on the interpretation of experimental data is discussed.