The effects of pre-existing dislocations on the mechanical properties of iron

In atomistic simulations, pre-existing dislocations have been reported to reduce the yield stress compared to the ideal crystals. However, the underlying physics behind yield stress reduction is still unrevealed, which hammers the design of advanced materials. Here, large-scale molecular dynamics simulations are carried out to investigate the influence of pre-existing dislocations on the mechanical properties of body-centered cubic Fe crystals with dislocation, twinning, and phase transformation-dominated deformation mechanisms. The results suggest that the overestimated yield stress of all the crystals is significantly reduced by increasing dislocation numbers and obtaining closer flow stress on the uniform plastic deformation stage. This reduction in yield stress can be attributed to the lower thermo-dynamical driving force required to activate existing dislocations in pre-existing dislocation crystals than that to nucleating new dislocations in ideal crystals. Furthermore, pre-existing dislocations inhibited the phase transformation-dominated deformation process, but the twinning/dislocation-dominated deformation process still exhibited its original deformation mechanism.