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Chinese Physics, 2007, Vol. 16(12): 3747-3753    DOI: 10.1088/1009-1963/16/12/032

A simulation study of microstructure evolution during solidification process of liquid metal Ni

Liu Hai-Rong(刘海蓉)a), Liu Rang-Su(刘让苏)b), Zhang Ai-Long(张爱龙)a), Hou Zhao-Yang(侯兆阳)b), Wang Xin(王鑫)b), and Tian Ze-An(田泽安)b)
a College of Materials Science and Chemical Engineering, Hunan University, Changsha 410082, China; b Department of Physics, Hunan University, Changsha 410082, China
Abstract  A molecular dynamics simulation study has been performed for the microstructure evolution in a liquid metal Ni system during crystallization process at two cooling rates by adopting the embedded atom method (EAM) model potential. The bond-type index method of Honeycutt--Andersen (HA) and a new cluster-type index method (CTIM-2) have been used to detect and analyse the microstructures in this system. It is demonstrated that the cooling rate plays a critical role in the microstructure evolution: below the crystallization temperature $T_{\rm c}$, the effects of cooling rate are very remarkable and can be fully displayed. At different cooling rates of $2.0\times10^{13}$ K $\cdot$ s$^{-1}$ and $1.0\times10^{12}$ K $\cdot$ s$^{-1}$, two different kinds of crystal structures are obtained in the system. The first one is the coexistence of the hcp (expressed by (12 0 0 0 6 6) in CTIM-2) and the fcc (12 0 0 0 12 0) basic clusters consisting of 1421 and 1422 bond-types, and the hcp basic cluster becomes the dominant one with decreasing temperature, the second one is mainly the fcc (12 0 0 0 12 0) basic clusters consisting of 1421 bond-type, and their crystallization temperatures $T_{\rm c}$ would be 1073 and 1173 K, respectively.
Keywords:  liquid metal Ni      cooling rate      crystallization process      microstructure evolution      molecular dynamics simulation  
Accepted manuscript online: 
PACS:  61.20.Ja (Computer simulation of liquid structure)  
  61.25.Mv (Liquid metals and alloys)  
  64.70.D- (Solid-liquid transitions)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos 50271026 and 50571037).

Cite this article: 

Liu Hai-Rong(刘海蓉), Liu Rang-Su(刘让苏), Zhang Ai-Long(张爱龙), Hou Zhao-Yang(侯兆阳), Wang Xin(王鑫), and Tian Ze-An(田泽安) A simulation study of microstructure evolution during solidification process of liquid metal Ni 2007 Chinese Physics 16 3747

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