Multiscale Computation for Nano/Micromaterials

Abstract

This paper presents a multiscale field theory and its applications in modeling and simulation of atomistic systems. The theoretical construction of the multiscale field theory is briefly introduced. A single crystal is discretized into finite-element mesh as if it is a continuous medium. However, each node is a representative unit cell, which contains a specified number of distinctive atoms. Ordinary differential equations for each atom in all nodes are obtained. Material behaviors of a given atomistic system at nano/microscale, subject to the combination of mechanical loadings, electromagnetic field, and temperature field, can be obtained through numerical simulations. Sample problems on wave propagation and simple tension have been solved to demonstrate the advantage and applicability of this multiscale field theory.