原子与分子物理学报2013，Vol.30Issue(1)：91-96,6.DOI:10.3969/j.issn.1000-0364.2013.01.014
Al196团簇结构及熔化行为的分子动力学模拟
Molecular dynamical simulations of the structural and melting properties of Al196 cluster
摘要
Abstract
Based on the Gupta-type semi-empirical inter-atomic many-body potential, the melting behaviors of the Al196 cluster are systematically studied by using the molecular dynamics method combined with the annealing and quenching techniques. Our simulation results show that from different initial structures one can observe quite different melting behaviors. From a relatively low-energy stable geometry, two peaks occur clearly in the heat capacity curve; but only one peak dominates the heat capacity curve if starting from the ground-state or its closer low energy structures. Reasons of the different melting properties of the Al196 cluster are explored by analyzing the energy distributions of the simulated quenching structures of Al196 at different temperatures.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
李春丽,买力坦·开来木,段海明..Al196团簇结构及熔化行为的分子动力学模拟[J].原子与分子物理学报,2013,30(1):91-96,6.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）
