The core structure of an edge dislocation was studied by means of molecular dynamics simulations, using a glue potential. The edge dislocation, of ½[¯110](111)-type, was observed to dissociate into 2 partials which were separated by a distance of 0.9nm. The half-width of the 2 partial dislocations was deduced to be 0.65nm; giving a half-width, for the whole dislocation, of 1.2nm. The dislocation mobility was studied by applying a shear stress to the crystal and by observing the corresponding shift in the Burgers vector density. After considering the mirror force on the dislocation which was exerted by the fixed boundaries, a Peierls stress of 7.5 x 10-5 times the shear modulus was deduced for motion of the whole dislocation. Atomic diffusion in the core region of the edge dislocation was simulated by using the hyper molecular dynamics method, and the migration energy for vacancy diffusion in the dislocation core was calculated to be about 0.5eV.

Atomistic Simulation of the Atomic Structure and Diffusion within the Core Region of an Edge Dislocation in Aluminium. Q.F.Fang, R.Wang: Physical Review B, 2000, 62[14], 9317-24