Boundary plane-oriented grain boundary model generation

This study proposes algorithms for building tilt grain boundary (GB) models with a plane-oriented approach that does not rely on existence of coincidence site lattice (CSL). As conventional GB model generation uses the CSL superimposed grains as starting point, our totally different allows systematic treatment diverse systems was previously possible. Candidates pair planes selected rotation axis, constituting symmetrical or asymmetrical GB, are thoroughly obtained by computational search is applicable to any crystal structure. A interface feasible analysis would have two-dimensional (2D) periodicity shared 2D lattices two planes, hence surface-slab supercells (slab-and-vacuum models) common in-plane basis vectors obtained. Finally, procedure obtain GB-model supercell alternately stacking such slabs given. Symmetry operations each slab may be considered iterated interfaces symmetrically equivalent, which beneficial in ab initio calculations. The proposed allow streamlined models, both symmetric and asymmetric, without an exact 3D-CSL relation.