The structure of selected special (Σ = 5) symmetrical tilt grain boundaries with a tilt axis of [100] was simulated by using the Monte Carlo method. Vacancies were generated on both Al and Ni sites in the relaxed structure, and the vacancy formation and migration energies were estimated.

Vacancies in Selected Special Tilt Grain Boundaries in Ni3Al. Cermak, J.: Computational Materials Science, 2002, 25[4], 606-14