Simulation study on the formation and transition properties of cluster structures in liquid metals during rapid cooling processes  

作　　者：郑采星 刘让苏 董科军 彭平 刘海蓉 徐仲榆 卢小勇 

机构地区：[1]Department of Physics, Hunan University, Changsha,410082, China [2]Department of Chemistry, Hunan University, Changsha,410082, China [3]Department of Electrical Engineering, Hunan University, Changsha,410082, China

出　　处：《Science China Mathematics》2002年第2期233-240,共8页中国科学：数学（英文版）

基　　金：This work was supported by the National Natural Science Foundation of China (Grant No. 59871016) .

摘　　要：For the first time, a molecular dynamics simulation study has been performed for a liquid metal system consisting of 50000 atoms to deeply investigate the transitions of microstructure configurations during the rapid cooling processes. Especially, the cluster-type index method has been adopted to analyze the transforming and evolving processes of clusters and cluster configurations from liquid metal atoms. It has been found that the bigger cluster configurations in the system are formed by means of connecting some small clusters (they are combined by several smaller clusters), and not taken on the multi-shells configuration accumulated with an atom as the center and the surrounding atoms arranged according to some fixed pattern. With the decrease in temperature, the probability of repetitive appearance for clusters increases largely, which reveals that clusters are indeed possessing a certain relative stability and continuity ( namely hereditary effect). These results will give us an important enlightenment to understand not only the forming mechanisms and microscopic processes of the short-order sections and disorder sparse seiions in amorphous structures but also the freezing processes of liquid metals.For the first time, a molecular dynamics simulation study has been performed for a liquid metal system consisting of 50000 atoms to deeply investigate the transitions of microstructure configurations dudng the rapid cooling processes. Especially, the cluster-type index method has been adopted to analyze the transforming and evolving processes of clusters and cluster configurations from liquid metal atoms. It has been found that the bigger cluster configurations in the system are formed by means of connecting some small clusters (they are combined by several smaller clusters), and not taken on the multi-shells configuration accumulated with an atom as the center and the surrounding atoms arranged according to some fixed pattern. With the decrease in temperature, the probability of repetitive appearance for clusters increases largely, which reveals that clusters are indeed possessing a certain relative stability and continuity (namely hereditary effect). These results will give us an important enlightenment to understand not only the forming mechanisms and microscopic processes of the short-order sections and disorder sparse sections in amorphous structures but also the freezing processes of liquid metals.

关 键 词：liquid metals  rapid COOLING processes  cluster  COMPUTER simulation and visualization. 

分 类 号：TG156.3[金属学及工艺—热处理]