Static-lattice calculations of the energies and structures of {10•n} and {00•1} grain boundaries in -phase material were performed by using 3 different potentials. Here, n was equal to 0, 1, or 4. It was found that the energies of boundaries that were perpendicular to the <00•1> direction varied from 0.3 to 0.9J/m2. These magnitudes compared favorably with experimental values, and the results were not sensitive to the choice of potential. The energies of the other boundaries depended upon the potential, but their relaxed structures did not. When using the most reliable potential, the energies of boundaries which were studied by means of high-resolution electron microscopy ranged from 1.0 to 1.7J/m2. Simulated images of the calculated structures compared favorably with high-resolution electron micrographs of these boundaries.

P.R.Kenway: Journal of the American Ceramic Society, 1994, 77[2], 349-55