Multiscale Simulation of Coupled Length-Scales via Meshless Method and Molecular Dynamics

Abstract

A novel numerical approach employing a meshless technique with molecular dynamics is proposed for coupled length-scale simulations spanning continuum to atomistic regions. In this multiscale simulation, the meshless Element-Free Galerkin (EFG) method is employed in the continuum region, and in the atomistic region, molecular dynamics (MD) is used for refined level simulation. This is the first instance whereby this meshless technique has been deployed for continuum/MD multiscale analysis. Another contribution of this work is the development of a handshaking algorithm, under the coupled EFG/MD framework, for the compatibility of both displacements and stresses on the interface region between the continuum and atomistic regions. This seamless coupling of the continuum to statistical mechanics is validated by several numerical examples, and the developed source codes were found to be robust and efficient in the implementation.