Atomistic aspects of 1/2(1 1 1) screw dislocation behavior in alpha-iron and the derivation of microscopic yield criterion

The plastic deformation of body-centered cubic iron at low temperatures is governed by slip behavior of 1/2 (1 1 1) screw dislocations. Their non-planar core structure gives rise to a strong temperature dependence of the yield stress and overall plastic behavior that does not follow the Schmid law common to most close-packed metals. In this work,we carry out a systematic study of the screw dislocation behavior in alpha-Fe by means of atomistic simulations using a state-of-the-art magnetic bond-order potential. Based on the atomistic simulations of the screw dislocations under various external loadings, we formulate an analytical yield criterion that correctly captures the non-Schmid plastic response of iron single crystals under general loading conditions. The theoretical predictions of operative slip systems for uniaxial loadings agree well with available experimental observations, and demonstrate the robustness and reliability of such atomistically based yield criterion. In addition, this bottom-up approach can be directly utilized to formulate dislocation mobility rules in mesoscopic discrete dislocation dynamics simulations.