Multiscale Discrete Element Modeling

Abstract

A multiscale approach to discrete element modeling is presented. A distinctive feature of the method is that each macroscopic discrete element has an associated atomic sample representing the material’s atomic structure. The dynamics of the elements on macro and micro levels are described by systems of ordinary differential equations, which are solved in a self-consistent manner. A full cycle of multiscale simulations is applied to polycrystalline silicon. Macroscale elastic properties of silicon were obtained only using data extracted from the quantum mechanical properties. The results of computational experiments correspond well to the reference data.