The structures and energetics of stacking faults on the prism planes in sapphire were studied computationally using total energy methods. Both first principles methods and empirical potentials were used to study four competing stacking fault structures on {1¯1▪0} and one structure on {11▪0}. Estimates for the vibrational contribution to the fault energy were obtained by using empirical shell-model potentials. The calculated stacking fault energies were combined with anisotropic elasticity theory to predict the structure of low-angle symmetric tilt boundaries.

Computational Study of Stacking Faults in Sapphire using Total Energy Methods. M.H.Jhon, A.M.Glaeser, D.C.Chrzan: Physical Review B, 2005, 71[21], 214101 (5pp)