Generation of polycrystalline material at the atomic scale.

Polycrystalline structure plays an important role in the macroscopic properties of a solid material. In this paper we propose a new code to generate a polycrystalline material at the atomic scale. Our polycrystalline systems are based on the random generation from initial germs. From a mechanical point of view, it brings new features as for example ductility of 3D polycrystalline aluminium. By using molecular dynamics simulations, we also show the effect of temperature on a geological material, olivine, one of the most abundant silicate mineral of the Earth upper mantle. The importance of porous media is also considered (e.g. metals). [ABSTRACT FROM AUTHOR]