Generation of polycrystalline material at the atomic scale

B Mantisi, COMPUTATIONAL MATERIALS SCIENCE, 118, 245-250 (2016).

DOI: 10.1016/j.commatsci.2016.03.002

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). (C) 2016 Elsevier B.V. All rights reserved.

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