The effect of alloying elements upon the self-diffusion behavior of Al under electromigration conditions was investigated using non-equilibrium molecular dynamics methods. The corresponding defect structures were also characterized energetically via the Mott–Littleton approach. It was found that  Pd, Cu, Mn and Sn were the most effective alloying elements in retarding electromigration failure by increasing the activation energy for self-diffusion of Al. This increase in the activation energy was believed to be either because of the dragging effect that could be experienced in a coupled substitutional-vacancy defect structure, or the energy penalty for the separation of this couple.

Atomistic Simulation of Self-Diffusion in Al and Al Alloys under Electromigration Conditions. F.G.Sen, M.K.Aydinol: Journal of Applied Physics, 2008, 104[7], 073510