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Molecular dynamics simulation of isothermal crystallization dynamics in Cu nanocluster

Chen Qing Wang Shu-Ying Sun Min-Hua

Molecular dynamics simulation of isothermal crystallization dynamics in Cu nanocluster

Chen Qing, Wang Shu-Ying, Sun Min-Hua
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  • Received Date:  31 October 2011
  • Accepted Date:  21 December 2011
  • Published Online:  05 July 2012

Molecular dynamics simulation of isothermal crystallization dynamics in Cu nanocluster

  • 1. Key Laboratory of Semiconductor Nanocomposite Materials, Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 10947009), the Natural Science Foundation of Heilong- jiang Province, China (Grant No. E201041), and the Research Foundation of Education Bureau of Heilongjiang Province, China (Grant No. 11541087).

Abstract: We investigate the structural and dynamic properties of isothermal crystallization of Cu nanocluster which contains 500 Cu atoms (Cu500), according to the embedded atom model, using molecular dynamics simulations. We calculate the Honeycutt-Anderson bond-type index, the inherent structure (IS) and the revisionary mean-square displacement of Cu nanocluster in crystallization process. All analyses suggest that the crystallization time of Cu500 is dependent on temperature. At high temperature, the crystallization time is well represented by a Gaussian distribution, which is not observed at low temperature. Cu500 displays multi-step crystallization at low temperature. On the other hand, we note that the influence of initial configuration on isothermal crystallization is significant. For the same thermodynamic state, especially at low temperature, the lower the IS of initial configuration, the longer the crystallization time is.

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