Structure and energy of grain boundaries

Abstract

Pairwise interactions have been previously used to simulate the structure and calculate the energy of high angle grain boundaries. The present work studies the structure of short period coincidence grain boundaries by considering the interactions between two three-dimensional arrays of atoms. In the three-dimensional cases the pairwise interactions for atomistic separations less than second nearest neighbors, and the interactions for atomic separations less than third nearest neighbor were both considered. Longer period boundaries were studied by determining the structure of the two dimensional analogue in an effort to reduce computational time. Pairwise interactions for separations of less than forth nearest neighbors were considered in determining the structure of these junctions between two dimensional arrays. Three different forms of pairwise interactions were used for the calculations, the Morse potential, the Lennard-Jones 6–12 and the 4–7 potential.