The equilibrium molecular configuration around a ½[¯101] screw dislocation in a face-centered cubic phase was calculated by using molecular dynamics techniques. The molecules were assumed to be rigid, and the Girifalco spherical intermolecular potential was used. The dislocation was found to dissociate into 2 Shockley partials. The partial dislocations had spread-out cores, and the width of the Burgers vector density at the half-peak height attained 13 times the magnitude of the Burgers vector.

S.Tamaki, N.Ide, I.Okada, K.Kojima: Japanese Journal of Applied Physics - 1, 1998, 37[5A], 2608-9