A new method of molecular statics in polycrystals applications

摘要

A new method of energy minimization based on independent displacement of atoms in the directions of unbalanced forces is applied to a polycrystal. The method is tested on a 2D polycrystal with 35 grains subjected to tensile deformation in discrete loading steps. The convergence to equilibrium with a prescribed accuracy is illustrated at two stages of loading, elastic and plastic. The stress vs strain data and the network of interatomic forces after relaxation and during loading are also given. (C) 2006 Elsevier B.V. All rights reserved.