Grain growth simulation of [001] textured YBCO films grown on (001) substrates with large lattice misfit: Prediction of misorientations of the remaining boundaries

We study the effects of (1) the variation of grain boundary energy with mis orientation and (2) the large lattice misfit (>3%) between the films and su bstrates on grain growth in films by method of Monte Carlo simulations. The results from the grain growth simulation in YBa2Cu3O7-x (YBCO) films was f ound to concur with previous experimental observation of preferred grain or ientations for YBCO films deposited on various substrates such as (001) mag nesium oxide (MgO) and (001) yttria stabilized zirconia (YSZ), The simulati on has helped us to identify three factors influencing the competition of t hese [001] tilt boundaries. They are: (1) the relative depths of local mini ma in the boundary energy vs. misorientation curve, (2) the number of combi nations of coincidence epitaxy (CE) orientations contributing to the exact misorientation for each of the high-angle-but-low-energy (HABLE) boundaries , and (3) the number of combinations of CE orientations within the angular ranges bracketing each of the exact HABLE boundaries. Hence, these factors can be applied to clarify the origin of special misorientations observed ex perimentally.