Grain Grwoth simulation of [001] Textured YBCO Film Grown on (001) Substrates with Large Lattice Misfit: Prediction of Misorientations of the Remaining Boundaries

摘要

We study the effects of (1) the variation of grain boundary energy with misorientation and (2) the large lattice misfit (>3%) between the films and substrates on grain growth in films by method ofMonte Carlo simulations. The results from the grain growth simulation in YBa2Cu3O7-x (YBCO) films was found to concur with previous experimental observation of preferred grain orientations for YBCO films deposited on various substrates such as (001) magnesium oxide (MgO) and (001) yttria stabilized zirconia (YSZ). The simula- tion has helped us to identify three factors influencing the competition of these [001] tilt boundaries. They are: (1) the relative depths of local minima in the boundary energy vs. misorientation curve, (2) the number of combinations 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 bracket- ing each of the exact HABLE boundaries. Hence, these factors can be applied to clarify the origin of special misorientations observed experimentally.