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| Modelling structural changes of a molten Cu55 cluster on cooling by molecular dynamics |
| zhang lin;;; |
| 东北大学 |
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Cite this article:
zhang lin. Modelling structural changes of a molten Cu55 cluster on cooling by molecular dynamics. Acta Metall Sin, 2008, 44(10): 1161-1166 .
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Abstract Structural changes of a molten Cu cluster containing 55 atoms on cooling have been investigated by employing molecular-dynamics simulations. Through microstructure analysis on pair distribution functions and atom density functions, the simulations show that the structural changes involve in three stages owing to the continuous interchange positions among atoms. In the beginning of the changes, a three-shells structure is formed in this cluster. Then, atoms in this cluster distribute in four shells, and meantime thirteen atoms in the inner part of this cluster form an icosahedron. Finally, the icosahedral structure including fifty-five atoms of this cluster is constructed. In this modeling, the shells are determined by atom density functions.
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Received: 23 January 2008
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