Insight into gallium behavior in aluminum grain boundaries from calculation on Σ=11 (113) boundary Original Research Article

Gallium impurities affect the atomic processes and material properties of aluminum metal to a high degree. Various ab initio calculations have been performed on a Σ=11 (113) symmetric tilt boundary in aluminum with and without some gallium substitutions. A simple interpretation of the results emerges, which can be applied to grain boundaries in general. The calculations relate to the energetics of gallium substitution on various sites, local relaxation effects, vibrational frequencies and a barrier to grain boundary migration.