Dependence of the energy of {111} and {100} boundaries on tilt angle θ was investigated by the molecular dynamics method using intermetallic Ni3Al as an example. It was shown that the energy (per single grain dislocation) of grain boundaries in the {111} planes was higher than that of the grains located in the {100} planes.

The Energy Dependence of the {111} and {100} Tilt Grain Boundaries on Disorientation Angle in Ni3Al. Sinyaev, D.V., Poletaev, G.M., Starostenkov, M.D., Potekaev, A.I.: Russian Physics Journal, 2007, 50[11], 1101-3