Full-scale atomistic simulations by the nudged elastic band method were performed to determine the energetics and core structures of dislocations in a Ni lattice using an embedded-atom method potential. It was found that for an edge dislocation, the potential yields very weak coupling between the partials which move almost individually. For a screw dislocation, the coupling between the partials was somewhat stronger and the partials move with some dependence. As expected, the results indicate that stacking fault energy has a controlling influence on the coupling behaviour of the partials. The effective Peierls energies and stresses were 1.30 x 10-6eV/Å and 2.79 x 10-6µ for the edge dislocation, and 1.62 x 10-4eV/Å and 2.02 x 10-4µ for the screw dislocation.

Full-Scale Atomistic Simulations of Dislocations in Ni Crystal by Embedded-Atom Method. M.Wen, A.H.W.Ngan, S.Fukuyama, K.Yokogawa: Philosophical Magazine, 2005, 85[17], 1917-29