Atomistic modelling of polycrystalline microstructures: An evolutional approach to overcome topological restrictions

An evolutional algorithm is proposed to overcome the topological restrictions of the traditional tessellation methods employed for polycrystalline microstructure generation. By suitably tuning the generator parameters, the new algorithm allows the generation of a microstructure with e.g. given cell size distribution, cell shape isotropy and volume fill density, impossible to obtain using any of the traditional tessellation techniques. A relationship between generation parameters and resulting properties of the distribution is found.