The energies of (110) twist boundaries in this system were determined, as a function of the twist angle, by using the embedded atom method. Two major cusps appeared at 0 and 54.74, in addition to some less prominent cusps at 35.26 and 70.53. The variation in boundary energy with coincidence strain was studied. It was shown that calculations, for coincidence strains up to about 2%, yielded reasonable approximations to the energy of the strain-free interface. Perturbation of the initial atomic positions in the 2 crystals significantly reduced the energy that was associated with special boundaries; one of which was the 54.74 boundary. This was shown to be the result of reconstruction of the boundary. This was not available to the unperturbed crystals.

S.M.Allameh, S.A.Dregia, P.G.Shewmon: Acta Materialia, 1996, 44[6], 2309-16