Abstract
Potential energy of two coincidence grain boundaries, Σ = 7 and 19, was calculated with a Stillinger-Weber potential previously adapted to wurtzite GaN in order to take into account the Ga–Ga and N–N wrong bonds. Their atomic structures, determined before by high resolution electron microscopy, are based on 5/7 and 8 atom ring structural units. By using periodical boundary conditions, it is shown that the high angle grain boundary Σ = 7 (Θ = 21°79/[0001]) has always a smaller energy than Σ = 19 (Θ = 13°17/[0001]).
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