Stress and temperature dependence of screw dislocation mobility in α-Fe by molecular dynamics

The low-temperature plastic yield of alpha-Fe single crystals is known to display a strong temperature dependence and to be controlled by the thermally activated motion of screw dislocations. In this paper, we present molecular dynamics simulations of 1/2 < 111 >{112} screw dislocation motion as a function of temperature and stress in order to extract mobility relations that describe the general dynamic behavior of screw dislocations in pure alpha-Fe. We find two dynamic regimes in the stress-velocity space governed by different mechanisms of motion. Consistent with experimental evidence, at low stresses and temperatures, the dislocations move by thermally activated nucleation and propagation of kink pairs. Then, at a critical stress, a temperature-dependent transition to a viscous linear regime is observed. Critical output from the simulations, such as threshold stresses and the stress dependence of the kink activation energy, are compared to experimental data and other atomistic works with generally very good agreement. Contrary to some experimental interpretations, we find that glide on {112} planes is only apparent, as slip always occurs by elementary kink-pair nucleation/propagation events on {110} planes. Additionally, a dislocation core transformation from compact to dissociated has been identified above room temperature, although its impact on the general mobility is seen to be limited. This and other observations expose the limitations of inferring or presuming dynamic behavior on the basis of only static calculations. We discuss the relevance and applicability of our results and provide a closed-form functional mobility law suitable for mesoscale computational techniques.