The embedded-atom method was used to study the interaction of lattice vacancies with grain boundaries. The simulations were performed by using local volume potentials of the embedded atom type. The grain boundaries were chosen to be of  = 3 symmetrical tilt type, and 2 different possible local stoichiometries of the  = 3 (112) boundary were studied. It was found that the formation energy of a vacancy in a grain boundary depended upon its location in the grain boundary structure. The maximum decrease in the vacancy formation energy, with respect to the bulk value, was about 30%.

Atomistic Study of the Interaction of Lattice Vacancies with Grain Boundaries in Ni3Al. Farkas, D., Ternes, K.: Intermetallics, 1996, 4[3], 171-7