Studies of generalized stacking fault energy surfaces, or γ-surfaces, provided a convenient and efficient source of information on possible dislocation dissociation mechanisms and favourable glide systems. An extensive theoretical investigation was made here of the {110}γ-surface for these technologically important perovskite oxides. The calculations were performed using both a highly accurate first-principles density functional theory approach and simple empirical interatomic potentials. The main characteristic features common to all {110}γ-surfaces were the low energy path along the <1¯10> direction and the existence of a single local energy minimum along this path. This minimum corresponds to an antiphase boundary that was observed experimentally in dissociated dislocation cores in various perovskites. The energy profiles obtained using the empirical potentials agreed qualitatively well with the first-principles results but there were significant quantitative discrepancies. This comparison provided a valuable insight into the quality and limitations of empirical potentials for atomistic simulations of dislocations and other extended defects in these materials.

Theoretical Investigation of {110} Generalized Stacking Faults and Their Relation to Dislocation Behavior in Perovskite Oxides. P.Hirel, P.Marton, M.Mrovec, C.Elsässer: Acta Materialia, 2010, 58[18], 6072-9