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Size distributions and magic number characteristics of cluster configurations formed during solidification processes of liquid metal Al

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Science China(Technological Sciences) 2006年第2期49卷 172-187页

作者： liu rangsu1. liu fengxiang1. DONG kejun1. zheng caixing1. liu hairong2. peng ping2.& li jiyong3.1. {12. of physics, hunan University, changsha 41.082. China 2. {12. of Material Science and Engineering, hunan University, changsha 41.082. China 3. {12. of Chemistry, hunan University, changsha 41.082. China 1. department of {1. Hunan University Changsha 410082 China 2. {1. of Material Science and Engineering Hunan University Changsha 410082 China 3. department of Chemistry Hunan University Changsha 410082 China

A molecular dynamics simulation study has been performed for a large systemconsisting of 1.0000 liquid metal Al atoms to investigate the formation and magic numbercharacteristics of the cluster configurations formed during the rapid solidification processes. Thecluster-type index method (CTIM) has been adopted to describe various types of clusterconfigurations. The results indicate that the icosahedral clusters (1.2}0 1.2}0) and theircombinations play the most important role in the rnicrostructure transitions during solidificationprocesses; for the cluster configurations of different levels formed by various combinations withdiffering numbers of basic clusters, their size distributions possess obvious magic number sequencewhich is in turn as 1.5}3), 1.(2.), 2.-2.(2.), 32.33(32., 39-40, 43-44, 48..., (those in bracket arethe corresponding value in liquid state); the magic numbers correspond to the peak value positionsof the cluster numbers for corresponding level formed with various combinations by 1. 2. 3, 4, 5, 6,7, ...basic clusters, respectively. This magic number sequence is in good agreement with theexperimental results obtained by Harris et al. At the same time, this simulation study also gives ascientific and reasonable explanation to these experimental results.

关键词： liquid metal, solidification processes, cluster configuration, magic numbers, computer simulation.

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