|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Atomistic Cross-scale Simulations of Crystal Plasticity
||Alexander Stukowski, Luis A. Zepeda-Ruiz, Tomas Oppelstrup, Vasily V. Bulatov
|On-Site Speaker (Planned)
We have recently demonstrated that direct molecular dynamics (MD) simulations of single crystal plasticity are not only feasible, but deliver wealth of important observations on fundamental mechanisms of dynamic response that define plasticity and strength of metals . Our simulations are cross-scale rather than multi-scale, i.e. simultaneously large enough to represent macroscopic crystal plasticity and yet fully resolved, tracing every “jiggle” of atomic motion.
To deal with the overwhelming complexity of processes on the examined length and time scales, we recast the transient trajectory data generated in our multi-billion atom MD simulations into a human comprehensible and analyzable form using methods of “in-situ computational microscopy”. These algorithms detect formation of twins, identify dislocations, trace their trajectories through the crystal, and analyze the topology of dislocation networks that form through reaction processes.  Zepeda-Ruiz, Stukowski, Oppelstrup, Bulatov: Probing the limits of metal plasticity with molecular dynamics simulations, Nature, in print (2017).
||Planned: Supplemental Proceedings volume