Developing realistic grain boundary networks for use in molecular dynamics simulations

A Voronoi/Delaunay technique which allows for the construction of three-dimensional grain boundary networks with special boundaries for use in molecular dynamics simulations is presented. Using this technique, we make a series of samples containing clusters of grains with given configurations, of CSL, low-angle tilt, and general high-angle boundaries and demonstrate the importance of including special grain boundaries in three-dimensional grain boundary networks in the study of the mechanical properties of nanocrystalline systems. (c) 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.