The various grain boundary structures which could exist in this ordered compound were considered. In particular, 2 symmetrical tilt boundaries were studied in detail. These were =3 <110>{112} and =9 <110>{114}. These boundaries were investigated, with regard to the effect of the local chemical composition and environment, by using atomistic computer simulations and EAM interatomic potentials. Many different grain-boundary structures were found which had very similar energies for the same orientation of the 2 crystals, and the same grain boundary plane. Transformations among these structures could result from the interaction of the grain boundaries with dislocations or antiphase boundaries.

Grain Boundary Structure in Ni3Al. Farkas, D.: Materials Science Forum, 1996, 207-209, 229-32