Molecular dynamics simulation of micro-mechanical deformations in polycrystalline copper with bimodal structures

Abstract

Molecular dynamics simulation (MD) was performed on the polycrystalline copper with bimodal structures. As our special grain size distribution based on the inverse Hall-Petch relation, the small grain region and large grain region play different roles in the uniaxial tensile tests. The large grain region imparts the bimodal Cu samples high strength for the lattice dislocations activation. The large grain size effect was studied in this paper. Through our MD simulations, an atomic scale view of the interactions between two regions is also presented with the deformation progress.