[1F05-09] Multi-physics Simulation 2

[1F06] MD-FEM coupling method for modelling mesoscale phenomena

*Hideaki Tagawa¹, Taira Okita¹, Mitsuhiro Itakura², Kazuya Goto³ (1. UTokyo, 2. JAEA, 3. PExProCS, LLC.)

Keywords:solid materials, atomistic simulation, multiscale

Coupling molecular dynamics (MD) and finite element method (FEM) is one of the strongest method to simulate material properties. In this method, regions with essentially need atomistic model are simulated by MD, while the other regions are done by FEM to reduce wasteful computational cost. In this research, MD-FEM coupling method, using Dual Resolution Elements (DREs), is compared with MD by some simulations.