Abstract
Abstract The embedded atom method (EAM) was used to study the interaction of lattice vacancies with grain boundaries in Ni3Al. The simulations were performed using local volume potentials of the embedded atom type. The grain boundaries chosen are Σ = 3 symmetrical tilt boundaries. Two different possible local stoichiometries of the Σ = 3 (112) boundary were studied in detail. It was found that the energy of formation of a vacancy in a grain boundary varies with the particular location of the vacancy within the grain boundary structure. The maximum decrease of the vacancy formation energy with respect to the bulk in the Ni3Al Σ = 3 (112) boundaries was found to be around 30%.
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