It was recalled that the atomic mechanisms of diffusion in alloys were complex due to the variations in migration energy with the environment, and the correlations induced by short-range order between the various components. A first-principles approach was presented for calculating vacancy-mediated diffusion coefficients in crystalline binary alloys, and was applied to the obtention of the interdiffusion coefficient of Al1-xLix. A rigorous treatment of atomic migration indicated that short- and long-range order induced strongly correlated migration mechanisms that deviated from random-walk behavior.

First Principles Calculation of the Interdiffusion Coefficient in Binary Alloys. A.Van der Ven, G.Ceder: Physical Review Letters, 2005, 94[4], 045901 (3pp)