Atomistic simulations were used to predict the formation enthalpies of Schottky, Frenkel and antisite defects. The latter were so easily formed that the -phase was predicted to be essentially cation disordered, in agreement with experimental results. On the other hand, conventional Schottky and Frenkel disorder was negligible and clusters of vacancy defects were strongly bound. This led to a significant barrier to dissociation into Al2O3 and TiO2; in spite of the positive calculated and observed formation enthalpy of Al2TiO5.

R.W.Grimes, J.Pilling: Journal of Materials Science, 1994, 29[8], 2245-9