Stress dependence of the Peierls barrier of 1/2〈1 1 1〉 screw dislocations in bcc metals

The recently formulated constrained nudged elastic band method with atomic relaxations (NEB + r) (Gröger R, Vitek V. Model Simul Mater Sci Eng 2012;20:035019) is used to investigate the dependence of the Peierls barrier of 1/2〈1 1 1〉 screw dislocations in body-centered cubic metals on non-glide stresses. These are the shear stresses parallel to the slip direction acting in the planes of the 〈1 1 1〉 zone different from the slip plane, and the shear stresses perpendicular to the slip direction. Both these shear stresses modify the structure of the dislocation core and thus alter both the Peierls barrier and the related Peierls stress. Understanding of this effect of loading is crucial for the development of mesoscopic models of thermally activated dislocation motion via formation and propagation of pairs of kinks. The Peierls stresses and related choices of the glide planes determined from the Peierls barriers agree with the results of molecular statics calculations (Gröger R, Bailey AG, Vitek V. Acta Mater 2008;56:5401), which demonstrates that the NEB + r method is a reliable tool for determining the variation in the Peierls barrier with the applied stress. However, such calculations are very time consuming, and it is shown here that an approximate approach of determining the stress dependence of the Peierls barrier (proposed in Gröger R, Vitek V. Acta Mater 2008;56:5426) can be used, combined with test calculations employing the NEB + r method.