Development of physically based atomistic microstructures: The effect on the mechanical response of polycrystals

A method for the generation of atomistic realizations of polycrystalline aggregates from a phase field grain growth model is presented. Topologies of computational microstructures constructed from the proposed method as well as conventional Poisson Voronoi tessellation are quantitatively compared. While little difference is exhibited in the macroscale mechanical response, substantial differences in the resolved contribution to strain of deformation mechanisms of the structures under uniaxial tension are uncovered using post-processing kinematic metrics. These differences in the fundamental strain accommodation processes suggest that grain topology and grain boundary character significantly affect local responses of polycrystals in molecular dynamics simulations and that significant attention should be paid to the chosen starting microstructure.