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Molecular Dynamics Study of Icosahedral Clusters in Ni--Zr Amorphous Alloys |
| YANG Quan-Wen;ZHANG Tao |
| Department of Materials Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083 |
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| Cite this article: |
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YANG Quan-Wen, ZHANG Tao 2006 Chin. Phys. Lett. 23 915-918 |
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Abstract Formation of icosahedral clusters in rapidly solidified binary amorphous NixZr100-x (x=15, 33.3, 50, 66.7, 85) is studied by using molecular dynamics simulation methods. A large number of icosahedral clusters with 13 atoms (Ih13) were observed in NixZr100-x alloys, and most of them, even those in Zr-rich alloys, are found to be Ni-centred. Studies on the structures of Ni33.3Zr66.7 obtained at different cooling rates demonstrate that most of iscosahedral clusters enhanced by decreasing cooling rates are also Ni-centred. The essentials of Ni atoms preferring to be the core of icosahedral clusters are illustrated with the criterion of energy minimization and the equilibrium interatomic distances between different atoms.
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| Keywords:
61.43.Bn
81.05.Kf
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Published: 01 April 2006
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| PACS: |
61.43.Bn
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(Structural modeling: serial-addition models, computer simulation)
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81.05.Kf
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(Glasses (including metallic glasses))
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