The interactions between the [112] partial dislocations, the interactions of vacancies and interstitials with the partial dislocation and their structures near the partial dislocation, as well as self-diffusion along the partial dislocations in copper and gold were studied by using constant-NTV (number of atoms, temperature, and volume) molecular dynamics and the Ackland-Tichy-Vitek-Finnis many-atom interaction model. The interaction energy between the partial dislocations was found to agree accurately with the elastic-continuum energy beyond and at the equilibrium separation distance whereas the former energy grew much more strongly at smaller separation distances due to the increased core repulsion. This behavior indicated a small core overlap at the equilibrium. A vacancy at the edge of a partial dislocation was found to have a form of a distorted hexagon whereas an interstitial was found to form a long <110> crowdion in the (111) plane in front of the edge of a partial dislocation for both metals. The self-diffusion activation energy for the vacancy mechanism was found to be at least 0.33eV smaller than that for the interstitial mechanism in the region of the partial dislocation pair in gold whereas the corresponding activation energies were estimated to be equal in copper. It was found that self-diffusion had nearly equal components along the edges of the partial dislocations and the stacking fault ribbon. This could explain why self-diffusion in metals had a tendency to be weaker along partial dislocation pairs than along perfect dislocations.

Molecular-Dynamics Study of Partial Edge Dislocations in Copper and Gold: Interactions, Structures, and Self-Diffusion. Von Boehm, J., Nieminen, R.M.: Physical Review B, 1996, 53[14], 8956-66