Local Five-Fold Symmetry and Diffusion Behavior of Zr₆₄Cu₃₆ Amorphous Alloy Based on Molecular Dynamics

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 five-fold 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.