原子与分子物理学报Issue(1)：71-78,8.DOI:10.3969/j.issn.1000-0364.2015.01.011
Aln(n﹤10000)团簇熔化行为的分子动力学模拟
Molecular dynamical simulations of melting properties of Al n (n < 10000) clusters
摘要
Abstract
Applying the semi-empirical multi-body Gupta potential,combining the molecular dynamic simula-tion method with annealing technique,we have studied the melting behaviors of Aln(n<10000)clusters for three kinds of initial structures:the icosahedron, the truncated octahedron and the structures obtained by annealing technique. Our results showed that:the icosahedral structures have the best stability. Stability of octahedral struc-tures is strongly related with the cluster sizes:clusters in small sizes ( less than 1000 atoms ) are very unstable ( turned into Ih structure before melting) . For medium sizes ( between 1000 and 2000 atoms) ,there is a change in the dynamic stability. Clusters which have big sizes( more than 2000 atoms) are completely stable. Differences in initial structures have no effect on the melting point of aluminum clusters. An approximate linear relationship can be seen from the cluster size dependence of melting point of aluminum clusters and the melting point of cluster in-creases with increasing cluster size.关键词
Gupta势/团簇/分子动力学/熔化Key words
Gupta potential/Cluster/Molecular dynamics/Melting分类
数理科学引用本文复制引用
伊力亚尔·海米提,李春丽,方萌,段海明..Aln(n﹤10000)团簇熔化行为的分子动力学模拟[J].原子与分子物理学报,2015,(1):71-78,8.基金项目
国家自然科学基金(10864005,11164029) （10864005,11164029）
新疆维吾尔自治区自然科学基金(2011211A008) （2011211A008）
