Local Five-Fold Symmetry and Diffusion Behavior of Zr64 Cu36 Amorphous Alloy Based on Molecular Dynamics
GAO Wei, FENG Shi-Dong, QI Li, ZHANG Shi-Liang, LIU Ri-Ping**
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
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 Zr64 Cu36 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 Zr64 Cu36 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.
收稿日期: 2015-05-25
出版日期: 2015-12-01
:
61.20.Ja
(Computer simulation of liquid structure)
61.43.Dq
(Amorphous semiconductors, metals, and alloys)
61.43.Bn
(Structural modeling: serial-addition models, computer simulation)
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2015, Vol. 32 
