The structures and core energies of dislocations in diamond were calculated by using isotropic and anisotropic elasticity theory, combined with ab initio tight-binding total energy calculations. Perfect and dissociated 60° and screw dislocations were considered.Their possible dissociation reactions were investigated by considering the calculated elastic energy factors and core energies. Dissociation into partials was energetically favored. It was found that the double-period reconstruction of the 90° glide partial dislocation was more stable than the single-period reconstruction, and that the glide set of 60° perfect dislocations was more stable than the shuffle set. Shuffle partials which contained interstitials were less likely than those which contained vacancies.

Dislocations in Diamond - Core Structures and Energies. A.T.Blumenau, M.I.Heggie, C.J.Fall, R.Jones, T.Frauenheim: Physical Review B, 2002, 65[20], 205205 (8pp)