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.

D.Farkas: Materials Science Forum, 1996, 207-209, 229-32