Modeling and simulation of a single crystal based on a multiscale field theory

This work 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 discrete and distinctive atoms. Material behaviors of a given atomistic system at nano/micro scale, subject to the combination of mechanical loadings, electromagnetic field and temperature field, can be obtained through numerical simulations. Sample problem of a single crystal (magnesium oxide) subject to large strain tension/compression has been solved to demonstrate the advantage and applicability of this multiscale field theory.