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Melting Behaviour of Shell-symmetric Aluminum Nanoparticles: Molecular Dynamics Simulation
Kun-jie Li1, Shi-ping Huang*1, Wei-xia Tu1, Ji-qin Zhu2, Hui Liu2
1.Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education,Beijing University of Chemical Technology, Beijing 100029, China;2.State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology,Beijing 100029, China
Abstract:
Molecular dynamics simulations with embedded atom method potential were carried out for Al nanoparticles of 561 atoms in three structures: icosahedron, decahedron, and truncated octahedron. The total potential energy and specfic heat capacity were calculated to estimate the melting temperatures. The melting point is 540±10 K for the icosahedral structure,500±10 K for the decahedral structure, and 520±10 K for the truncated octahedral structure.With the results of mean square displacement, the bond order parameters and radius of gyration are consistent with the variation of total potential energy and specific heat capacity. The relaxation time and stretching parameters in the Kohlraush-William-Watts relaxation law were obtained by fitting the mean square displacement. The results show that the relationship between the relaxation time and the temperatures is in agreement with standard Arrhenius relation in the high temperature range.
Key words:  Al nanoparticle, Shell-symmetric structure, Molecular dynamics simulation
FundProject:
elting Behaviour of Shell-symmetric Aluminum Nanoparticles: Molecular Dynamics Simulation
李昆杰1, 黄世萍*1, 涂伟霞1, 朱吉钦2, 刘辉2
1.北京化工大学化工学院分子与材料模拟实验室,纳米材料先进制备和应用科学教育部重点实验室,北京100029;2.北京化工大学化工资源有效利用国家重点实验室,北京100029
摘要:
用基于镶嵌原子方法势能的分子动力学模拟研究了含有561个原子的铝纳米粒子. 利用总势能和比热来计算铝纳米粒子的熔点:二十面体、十面体、切去顶端的八面体铝纳米粒子的熔点分别是540±10、500±10和520±10 K. 均方位移、键参数和回转半径的变化趋势与势能和比热的变化一致. 通过拟合均方位移得到了Kohlraush-William-Watts弛豫法则中的弛豫时间和伸缩参数,计算表明在高温区域弛豫时间和温度之间遵循标准阿伦尼乌斯关系.
关键词:  金属铝纳米粒子,壳对称结构,分子动力学模拟
DOI:10.1088/1674-0068/22/03/215-222
分类号: