|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Defect Migration Using Atomistic-continuum Coupling
||Liam Huber, Raheleh Hadian, Blazej Grabowski, Jörg Neugebauer
|On-Site Speaker (Planned)
Atomistic simulations are a powerful tool for understanding underlying mechanisms which control material behaviour and are a critical component of knowledge-based design for new alloys. However, even with modern computational power and highly efficient algorithms, molecular dynamics (MD) simulations still have trouble reaching experimental time- and length-scales. For the problem of length-scales one approach is to couple MD to a less expensive continuum model, often represented using finite elements (FE). We present improvements to the FE-atomic (FEAt) coupling method to make it fully adaptive with respect to which parts of the system are treated atomistically and which are treated by the continuum model. This allows the MD-domain to track the migration of planar and line defects while maintaining the cost-advantage of the coupled method. We apply this method to the study of grain boundary migration in Al and the nucleation and motion of dislocations during Al nano-pillar compression.
||Planned: Supplemental Proceedings volume