Energy barrier for homogeneous dislocation nucleation: Comparing atomistic and continuum models

Abstract

► Energy barriers of homogeneous dislocation nucleation are predicted by simple continuum models. ► The Burgers vector needs to vary in the continuum models to agree with atomistic calculations. ► The effect of applied shear stress on the generalized stacking fault energy is also important. We compare the energy barriers predicted by continuum mechanics models for homogeneous dislocation nucleation in copper with explicit atomistic calculations. We find that a relatively simple continuum model can agree with full atomistic calculations if the dislocation Burgers vector is allowed to increase continuously during nucleation. The analysis identifies the significant effect of the applied shear stress on the generalized stacking fault energy and leads to a more physical definition of the ideal shear strength.