The relaxed structure and energy of the (310) symmetrical tilt grain boundary were determined by using static lattice-energy minimization methods. It was noted that the (310) grain boundary plane could be a cation-rich positively-charged so-called SrTiO plane, or a negatively-charged O plane. Both possibilities were considered here. The effects of point-defect reconstruction at the grain boundary core region, which led to completely missing columns or to half-filled columns of ions, were analyzed. The results indicated that, while Schottky defects were very strongly preferred energetically at the grain boundary core, there was an insignificant gain in energy as a result of having half-filled columns, rather than fully dense and fully-empty columns, at the grain boundary core. The simulation results were analyzed in terms of Pauling’s rules of crystal chemistry and bicrystallography.

Atomic Structure and Properties of the (310) Symmetrical Tilt Grain Boundary in SrTiO3 - Atomistic Simulations. V.Ravikumar, V.P.Dravid, D.Wolf: Interface Science, 2000, 8[2-3], 157-75