Atomistic study of dislocation loop emission from a crack tip.

We report the first atomistic calculation of the saddle-point configuration and activation energy for the nucleation of a 3D dislocation loop from a stressed crack tip in single crystal Cu. The transition state is found using reaction pathway sampling schemes, the nudged elastic band, and dimer methods. For the (111)[110] crack, loaded typically at 75% of the athermal critical strain energy release rate for spontaneous dislocation nucleation, the calculated activation energy is 1.1 eV, significantly higher than the continuum estimate. Implications concerning homogeneous dislocation nucleation in the presence of a crack-tip stress field are discussed.