A computer program was presented for the simulation of one-dimensional defects within the Born model of an ionic crystal. This included a new and generally applicable one-dimensional periodic sum rule for calculating the Coulombic potential and forces. The results of simulating screw dislocations in MgO and NiO showed that, as predicted by elasticity theory, the (a/2)<110> dislocation was more stable than the a<100> dislocation in both materials. In addition, the a<100> dislocation was stabilized by the presence of vacancies close to the dislocation core, while the (a/2)<110> dislocation was destabilized. However, all of the vacancies were bound to the dislocation.

Atomistic Simulation of Screw Dislocations in Rock Salt Structured Materials. G.W.Watson, E.T.Kelsey, S.C.Parker: Philosophical Magazine A, 1999, 79[3], 527-36