**Formation and Dynamics of Nanoparticles**

22 Will-be-set-by-IN-TECH

170 Molecular Dynamics – Theoretical Developments and Applications in Nanotechnology and Energy

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**9** 

**Formation and Evolution Characteristics** 

**Systems of 106**

It is well known that the formation and evolution characteristics of clusters and nano-clusters have been studied, both experimentally and theoretically over the years. Many experimental works were carried out by using physical or chemical methods, such as ionic spray, thermal evaporation, chemical action deposition, and so on, to obtain some nice particles or clusters consisted of dozens to hundreds of atoms in special configurations ( Echt et al, 1981; Knight et al, 1984; Harris et al, 1984; Schriver et al, 1990; Robles et al, 2002; Magudoapathy et al, 2001; Spiridis et al, 2001; Liu X H et al, 1998; Yamamoto et al, 2001; Bruhl R et al, 2004; Kostko et al, 2007; Alexander & Moshe, 2001) . The theoretical works were mainly carried out on diversified individual clusters configured by accumulating atoms according to some fixed pattern (Liu C. S. et al, 2001; Solov'yov et al, 2003; Doye & Meyer, 2005; Li H. & Pederiva, 2003; Ikeshoji et al, 1996; Wang L et al, 2002; Haberland et al., 2005; Joshi et al., 2006; Noya et al., 2007; Cabarcos et al., 1999; Orlando & James, 1999; Alfe, 2003). However, it is interesting that the similar clusters or aggregations have been found in some liquid metals during rapid solidification processes in our MD simulations ( Liu R. S. et al., 1992a, 1992b, 1995, 2002, 2005a, 2005b, 2007a, 2007b, 2007c, 2009; Dong K. J. et al., 2003; Liu F. X. et al., 2009; Hou Z. Y. et al., 2009, 2010a, 2010b) and that it is also important for understanding in depth the solidification processes from liquid state to solid state. Furthermore, the formation and evolution characteristics of cluster configurations, especially the nano-cluster configurations, formed during solidification

In this chapter, the main purpose is to further extended our previous MD simulation method (Liu R. S. et al., 2007a, 2007b, 2007c, 2009; Tian et al., 2008, 2009; Zhou et al., 2011) to study the large-sized systems consisting of 106 atoms of liquid metal Al and Na. Using the center-atom method, bond-type index method, and cluster-type index method (we proposed), the results have been analyzed and demonstrated that the larger simulation system can lead to a better understanding of the formation and evolution characteristics of the cluster configurations, especially the nano-clusters during solidification processes.

processes of liquid metals are still not well known up to now.

**1. Introduction** 

 \*

Corresponding Author

**of Nano-Clusters (For Large-Scale** 

 **Liquid Metal Atoms)** 

Li-li Zhou and Qun-yi Zhou

*Hunan University* 

*China* 

Rang-su Liu\*, Hai-rong Liu, Ze-an Tian,
