Acta Metall Sin  2012, Vol. 48 Issue (6): 703-708    DOI: 10.3724/SP.J.1037.2011.00625

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MOLECULAR DYNAMICS SIMULATION OF THE ATOM CLUSTER EVOLUTION IN COPPER MELT DURING SOLIDIFICATION PROCESS

JIAN Zengyun1, LI Na1, CHANG Fang'e1, FANG Wen1, ZHAO Zhiwei1, DONG Guangzhi1,JIE Wanqi2

1. School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710032 2. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072

JIAN Zengyun, LI Na, CHANG Fang'e, FANG Wen, ZHAO Zhiwei, DONG Guangzhi,JIE Wanqi. MOLECULAR DYNAMICS SIMULATION OF THE ATOM CLUSTER EVOLUTION IN COPPER MELT DURING SOLIDIFICATION PROCESS. Acta Metall Sin, 2012, 48(6): 703-708.

Abstract References Related Articles Recommended Metrics Download:  PDF(1093KB)  Export:  BibTeX | EndNote (RIS)       Abstract  The structure evolution of atom cluster in copper melt and the microstructure of solidificated copper during the solidification process were investigated by using the molecular dynamics simulation method. It was found that the solidificated structure is composed of crystal phase and amorphous phase when the cooling rate is ranged from 1012.6 to 1014.5 K/s. All the structures of the growing crystal, the critical nuclei and the atom cluster in copper melt are the layer mosaic structure constructed by fcc and hcp structure, which indicates that the layer mosaic structure of copper originates from the nucleation. When the cooling rate is lower than 1013.3 K/s, the atom number of hcp structure in the layer mosaic structure in the amorphous matrix is less than that of fcc structure, but when the cooling rate is higher than 1013.3 K/s, the atom number of fcc structure in the layer mosaic structure is less than that of hcp structure. When the size of the atom cluster with the crystalline structure in copper melt is smaller than the critical size of the homogenous nucleation nuclei, radial distribution function cannot reflect out the feature of crystalline structure though the HA bond--type index have confirmed the presence of a certain number of atom bond of crystalline structure. Key words:  molecular dynamic simulation      cluster      subcritical nuclei      Received:  30 September 2011      Fund:  National Natural Science Foundation of China Service E-mail this article Add to citation manager E-mail Alert RSS （） Articles by authors JIAN Ceng-Yun LI Na CHANG Fang-E DIAO Zhi-Wei FANG Wen DONG An-Zhi GE Mo-Ai URL:  https://www.ams.org.cn/EN/10.3724/SP.J.1037.2011.00625     OR     https://www.ams.org.cn/EN/Y2012/V48/I6/703 [1] Gibson J M.  Science, 2009; 326: 942 [2] Bernal J.  Nature, 1959; 183: 141 [3] Qi D W, Wang S.  Phys Rev, 1991; 44B: 884 [4] Liu R S, Dong K J, Tian Z A, Liu H R, Peng P, Yu A B. J Phys: Comdens Matter, 2008; 19: 196103 [5] Wang R S, Hou H Y, Chen G L.  Acta Metall Sin, 2009; 45: 692     (王荣山, 候怀宇, 陈国良. 金属学报, 2009; 45: 692) [6] Mondal K, Murty B S.  J Non--Crystalline Solids,2006; 352: 5257 [7] Li Y D, Hao Q H, Cao Q L, Liu C S. Phy Rev, 2008; 78B: 174202 [8] Cheng Z N, Luo X C, Ma J P, Shao J, Chen N Y. 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