Molecular Dynamics Simulation of Microstructure Transitions in a Large-Scale Liquid Metal Al System During Rapid Cooling Processes
LIU Rang-Su1, DONG Ke-Jun1,3, LI Ji-Yon2, YU Ai-Bing3, ZOU Rui-Ping3
1Department of Physics, Hu’nan University, Changsha
410082
2Department of Chemistry, Hu’nan University, Changsha 410082
3School of Materials Science and Engineering, The University of New South Wales, Sydney, New South Wales 2052, Australia
Molecular Dynamics Simulation of Microstructure Transitions in a Large-Scale Liquid Metal Al System During Rapid Cooling Processes
LIU Rang-Su1;DONG Ke-Jun1,3;LI Ji-Yon2;YU Ai-Bing3;ZOU Rui-Ping3
1Department of Physics, Hu’nan University, Changsha
410082
2Department of Chemistry, Hu’nan University, Changsha 410082
3School of Materials Science and Engineering, The University of New South Wales, Sydney, New South Wales 2052, Australia
Abstract： We perform a molecular dynamics (MD) simulation of microstructure transitions in a large-scale system consisting of 400000 atoms of liquid metal Al by the Clare supercomputer. A cluster-type index method is proposed to describe the structures of various short-range-order clusters in the liquid system. It is demonstrated that the icosahedron cluster (12 0 12 0) plays the most important role in the microstructure transition and that some larger clusters (containing more than 130 atoms) are formed in the system during the rapid cooling processes. It is obvious that the larger clusters are formed by means of combining some middle clusters, and that the middle clusters are formed with several smaller clusters. However, the larger clusters are not formed to be the multi-shell configuration as shown in the mass spectrum analysis of the cluster configurations of Al obtained by gaseous deposition, ionic spray methods and so on. This result can be used to explain the essential distinction between the cluster configurations of Al formed by two different ways.
LIU Rang-Su;DONG Ke-Jun;LI Ji-Yon;YU Ai-Bing;ZOU Rui-Ping. Molecular Dynamics Simulation of Microstructure Transitions in a Large-Scale Liquid Metal Al System During Rapid Cooling Processes[J]. 中国物理快报, 2002, 19(8): 1144-1147.
LIU Rang-Su, DONG Ke-Jun, LI Ji-Yon, YU Ai-Bing, ZOU Rui-Ping. Molecular Dynamics Simulation of Microstructure Transitions in a Large-Scale Liquid Metal Al System During Rapid Cooling Processes. Chin. Phys. Lett., 2002, 19(8): 1144-1147.
2002, Vol. 19 
