First-principles density functional theory calculations were made of the diffusion activation energies of Mg, Si, and 3d transition metals (Sc to Zn). The calculated activation energies were generally under-estimated, with respect to experiment, by 5 to 25%. The experimental trend seen, that impurities around Ti, V and Cr had high diffusion activation energies leading to so-called anomalously slow diffusion, was well reproduced by the present calculations. An explanation was offered in terms of electrostatic screening effects.

First-Principles Calculations of Impurity Diffusion Activation Energies in Al. N.Sandberg, R.Holmestad: Physical Review B, 2006, 73[1], 014108 (5pp)