Molecular Dynamics Simulation of the Model Grain Boundary Structure of Polycrystalline Materials

Abstract Molecular dynamics simulation of polycrystalline material has been carried out to investigate the atomic structure of grain boundary. We developed a simple method for expressing and analyzing the polycrystalline structure involving various grain sizes by introducing weighted Voronoi polyhedra. The three dimensional simulation exemplified by zirconia nanocrystals showed that the model structure is stable at elevated temperatures up to near the melting point. The feasibility of the present method was tested by analyzing the structure properties of polycrystalline, based on the mathematical expressions describing the grain boundary and inside grain regions.

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