常压到高压Al纳米微粒的分子动力学研究  

Molecular dynamics study of Al nanoparticles at atmospheric pressure to high pressure

作　　者：李书森[1] 刘锦超[1,2] 李勇[1] 郭艳峰[1] 宋剑[1] 

机构地区：[1]四川大学原子与分子物理研究所,四川成都610065 [2]成都金博士科技有限公司,四川成都610065

出　　处：《西南民族大学学报（自然科学版）》2010年第5期810-817,共8页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(No.504010100)

摘　　要：采用分子动力学紧束缚势方法研究了原子数为108-4000范围Al纳米微粒的尺寸效应,且分析了原子数n=1372的Al纳米微粒的径向分布函数随温度和压强的变化,发现高压对纳米微粒的构型基本没有影响;用势能温度函数法测得不同原子数Al纳米微粒的熔点,并对不同高压下对Al纳米微粒熔点的变化进行了模拟,得出高压下纳米微粒熔点随压强增大而变化;最后将本文模拟出的结合能与理论模拟的计算值的比较,从图中可以看出模拟值比理论值基本符合,且随着纳米微粒尺寸的增大两者的差值不断减小.Size effect of Al nanoparticles with atomic number 108~4000 is studied by molecular dynamics tight-binding potential method,and the fact is also analyzed that radial distribution function of Al nanoparticles with atom numbers n=1372 changes with temperature.We find that high pressure does not affect the configuration of nano-particles.Then we obtain the melting point of Al nanoparticles which has different atoms from the potential energy-temperature method,then simulate the changes in the melting point of Al nanoparticles under different high pressure,and obtain melting point of nanoparticles increasing with the increase of pressure.Finally,we compare this simulated value and the calculated value of theoretical model.It is seen that the former is generally consistent with the latter from the figure,and the difference will reduce while the nanoparticles size increases.

关 键 词：分子动力学 紧束缚势 尺寸效应 熔点 

分 类 号：O56[理学—原子与分子物理]