Abstract

A molecular dynamics simulation is performed to investigate the relationship between the local five-fold symmetry and the diffusion behavior involved in the rapid solidification of a Zr64Cu36 alloy melt. The Voronoi polyhedron analysis indicates that the icosahedral clusters cannot explain the total amorphous structure, while the local fivefold symmetry shows more advantage in describing the relationship between the transition of the clusters and the diffusion behavior of Zr64Cu36 amorphous alloy. It is found that when the fraction of the local five-fold symmetry is less than 0.3, the diffusion coefficient increases significantly, and when the value exceeds 0.7, diffusion behavior is inhibited. The simulation provides a new viewpoint for understanding of the glass-forming mechanism.

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