Simulation of structure and annihilation of screw dislocation dipoles

Large scale atomistic simulations are used to investigate the properties of screw dislocation dipoles in copper. Spontaneous annihilation is observed for dipole heights less than 1 nm. Equilibrated dipoles of heights larger than 1 nm adopt a skew configuration due to the elastic anisotropy of Cu. The equilibrium splitting width of the screw dislocations decreases with decreasing dipole height, as expected from elasticity theory. The energy barriers, and corresponding transition states for annihilation of stable dipoles are determined for straight and for flexible dislocations for dipole heights up to 5.2 nm. In both cases the annihilation is initiated by cross-slip of one of the dislocations. For straight dislocations the activation energy shows a linear dependence on the inverse dipole height, and for flexible dislocations the dependence is roughly linear for the dipoles investigated.