113 多結晶組織形成の分子動力学シミュレーション(若手優秀講演フェロー賞対象講演(3))

概要

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Molecular dynamics simulations on the microstructure formation of a polycrystalline material are demonstrated. A conventional Lennard-Jones potential function is assumed to represent the interatomic forces. The initial condition for the crystallization process is set as a liquid phase, which is prepared by keeping the temperature of the system above the melting temperature. In order to make a systematic data analyses afterwards, the position and orientation of the nuclei are forcibly given by fixing the atoms in certain regions. As a first step, in this study, four nuclei are set on a square lattice. The crystal area grows from the nuclei when the system is kept at a low temperature, and finally grain boundaries are formed. A unique morphology of polycrystal pattern is then obtained. The shape of the grains and local structure of grain boundaries are then revealed to vary depending on the properties of the given nuclei.
2008-09-27