Atomistic simulations of the (310) symmetrical tilt grain boundary (so-called Σ = 5, with a 36.8º symmetrical misorientation about [001]) were analyzed in conjunction with available experimental data. In particular, atomic imaging studies which involved high-resolution transmission electron microscopy, incoherent Z-contrast STEM imaging, and the determination of O positions by combining electron energy loss spectroscopy and bond-valence sum rules, were compared with the simulation results. Atomistic simulation data on grain boundary energies were compared with experimental estimates which had been obtained by using a novel faceting approach. It was found that, although there were considerable differences between the details of the simulated and experimental results, basic trends concerning the structure of the grain boundaries in this material seemed to be well-reproduced.

Atomic Structure and Properties of the (310) Symmetrical Tilt Grain Boundary in SrTiO3 - Comparison with Experimental Studies. V.P.Dravid, V.Ravikumar: Interface Science, 2000, 8[2-3], 177-87