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

作     者：LIU Rangsu1, LIU Fengxiang1, DONG Kejun1, ZHENG Caixing1, LIU Hairong2, PENG Ping2 & LI Jiyong3 1. Department of Physics, Hunan University, Changsha 410082, China 2. Department of Material Science and Engineering, Hunan University, Changsha 410082, China 3. Department of Chemistry, Hunan University, Changsha 410082, China 

作者机构：Department of Physics Hunan University 

出 版 物：《Science China(Technological Sciences)》 (中国科学（技术科学英文版）)

年 卷 期：2006年第49卷第2期

页      面：172-187页

核心收录：

学科分类：0810[工学-信息与通信工程] 080503[工学-材料加工工程] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0802[工学-机械工程] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 080201[工学-机械制造及其自动化] 

基　　金：This work was supported by the National Natural Science Foundation of China (Grant No. 50271026) 

主　　题：liquid metal, solidification processes, cluster configuration, magic numbers, computer simulation. 

摘      要：A molecular dynamics simulation study has been performed for a large systemconsisting of 100000 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 (12 0 12 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 13(13), 19(21), 26-28(27), 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.