A new method of constructing physics-based nano-crystalline atomic structures for molecular dynamics simulation

Abstract

We present a new method of constructing various nano-crystalline structures for molecular dynamics simulations. The basic idea underlying our method is to map the microstructure obtained from the phase field model onto the atomic configuration. As a result, we can construct more realistic nano-crystalline structures compared to the Voronoi construction method that has been widely used for studying nano-structured materials. The new method gives us much freedom in constructing single- or multi-component nano-crystalline structures, single- or multi-phase microstructures, and random packing of nanoparticles for use in molecular dynamics simulations. (C) 2010 Elsevier B.V. All rights reserved.