Atomistic Modelling and Simulation (AMS)
Multiscale simulation of plasticity in bcc metals
D. Weygand, M. Mrovec, T. Hochrainer, P. Gumbsch.
Annual Review of Materials Research, 45, 369-390, (2015)
Significant progress in our understanding of plasticity in body-centered cubic (bcc) metals during the last decade has enabled rigorous multiscale modeling based on quantitative physical principles. Significant advances have been made at the atomistic level in the understanding of dislocation core structures and energetics associated with dislocation glide by using high-fidelity models originating from quantum mechanical principles. These simulations revealed important details about the influence of non-Schmid (nonglide) stresses on the mobility of screw dislocations in bcc metals that could be implemented to mesoscopic discrete dislocation simulations with atomistically informed dislocation mobility laws. First applications of dislocation dynamics simulations to studies of plasticity in small-scale bcc single crystals have been performed. Dislocation dynamics simulations inspired the development of continuum models based on advanced 3D dislocation density measures with evolution equations that naturally track dislocation motion. These advances open new opportunities and perspectives for future quantitative and materials-specific multiscale simulation methods to describe plastic deformation in bcc metals and their alloys.
Keyword(s): dislocation; plastic deformation; atomistic modeling; dislocation dynamics; continuum theory; single crystal