The prediction of impurity diffusion coefficients entirely from first principles, using density-functional theory calculations, was reported. From density-functional theory were obtained all of the microscopic parameters in the pre-factor and activation energy of impurity diffusion coefficients. These were the correlation factor for a five-frequency model, the impurity jump-frequency within the framework of transition-state theory and the free energies of vacancy formation and vacancy–solute binding. Calculations were made of the impurity diffusion coefficients of Mg, Si and Cu in dilute face-centered cubic Al alloys. The results exhibited excellent agreement with experimental data.

First Principles Impurity Diffusion Coefficients. M.Mantina, Y.Wang, L.Q.Chen, Z.K.Liu, C.Wolverton: Acta Materialia, 2009, 57[14], 4102-8