Dresden 2017 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 10: Computational Materials Modelling - Accelerated Approaches

MM 10.3: Talk

Monday, March 20, 2017, 12:15–12:30, IFW B

Defect migration in metals by atomistic-continuum coupling — •Liam Huber, Blazej Grabowski, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany

Atomistic simulations provide important insight into the underlying mechanisms which control material behaviour, and are an important part of knowledge-based design for new alloys. However, experimental time- and length-scales often lie beyond the reach of classical molecular dynamics (MD), even with modern advances in computational power. One approach to extend the length-scales accessible is to couple MD to a less expensive continuum model, typically represented using finite elements (FE). We present improvements to the FE-atomic (FEAt) coupling scheme which allow the MD-domain to track the migration of planar, line, and point defects at finite temperatures. By dynamically adapting our MD/FE domain partitioning through refinement and coarsening, we keep defects fully atomistically resolved while maintaining the cost-advantage of the coupled method. We apply this method to study grain boundary migration in Al and the nucleation and motion of dislocations during Al nano-pillar compression.