The atomistic structure of a near  = 11 grain boundary in ultra-pure -phase bicrystals was determined by means of quantitative high-resolution transmission electron microscopy. High-resolution imaging revealed an atomically sharp interface with a characteristic periodic pattern at (01•1)||(01•1) facets. The pattern was analyzed by comparing the high-resolution micrographs with the simulated images of various structures that had been relaxed by using static-lattice calculations. The best agreement with experiment was found for the grain boundary structure with the lowest energy (1.7J/m2). Although this structure reproduced the relative translation state of the adjacent crystals to within 0.02nm, the calculated structure was not in complete accord with the periodic pattern at the grain boundary. The origin of this difference was attributed to a slight misalignment of the 2 crystals which were adjacent to the boundary.

T.Höche, P.R.Kenway, H.J.Kleebe, M.Rühle, P.A.Morris: Journal of the American Ceramic Society, 1994, 77[2], 339-48