It was recalled that Ga markedly affected atomic processes in, and the properties of, Al. Various ab initio calculations were performed on a Σ = 11 (113) symmetrical tilt boundary; with and without Ga substitution. It was found that the results had a simple interpretation, and could be applied to grain boundaries in general. The calculations correlated the energetics of Ga substitution at various sites, local relaxation effects, vibrational frequencies and the barriers to grain boundary migration.

Insight into Gallium Behavior in Aluminium Grain Boundaries from Calculations of Σ = 11 (113) Boundary. D.I.Thomson, V.Heine, M.C.Payne, N.Marzari, M.W.Finnis: Acta Materialia, 2000, 48[14], 3623-32