An approach for simulating microstructures of polycrystalline materials

Abstract

In this paper, an approach is identified using concepts in molecular dynamics (MD) and discrete element method (DEM) to generate the microstructure of polycrystalline materials. Using the proposed methods, different types of particles with different grain size and volume fraction in the real material, can be easily generated. It is assumed that the particles can be randomly packed together into a simulation region, by defining artificial interaction forces among them. Such forces may be either adopted from Van der Waals potential energy, or Hooke pair and gravity forces. The proposed method has proved to be fast due to the fact that the algorithm has been implemented on graphical processing units (GPU). Utilizing the Voronoi tessellation method, the set of the generated discrete grains have been altered to space-filling, adjoining polyhedrons with respect to the real geometry. Moreover, as an advantage, the boundary and the interface region of the microstructures were modeled.