碳、碳化硅及硅纳米管熔化与压缩特性的分子动力学研究.pdfVIP

材料科学与工程学报 第 24 卷第5 期 总第103期 Vol .24 No . 5 Joumal of Materials Science Engineering Oct • 2006 文激编号:1673.2812(2刷刷05.0679刷刷 碳、碳化硅及硅纳米智熔化与压缩特性的分子动力学研究 沈海草 {南京航空航天大学航空字航学院，江苏南京 210016) [摘 察] 采用 TersofI势的分子动力学方法，模拟了(5 ， 5) 型单壁碳、碳化磁及破纳米智的熔化与输向压缩过 程，得到了不同温度下各纳米管的形态、原子径向分布、能盘变化以及压缩力-应变曲线。进而，根据模拟结果，分 析了它们熔化与压缩特性的盖异。研究表明，碳、碳化硅及硅纳米管的熔点分别为 63ω、 56∞和 2250K 左右，它们 熔化后分别呈现为网状、疏松的不规则球状以及紧密排布的球状形态;碳、碳化硅或磁纳米管的熔点、比热，熔化热 以及承压能力均有碳管〉碳化硅管〉硅管的排序。 {关键诩] 碳纳米管;碳化磁纳米管;磁纳米智;分子动力学;熔化;压缩 文献标识码:A 中图分类号:TB383 MD Studies on the Melting and Cqmpressive Properties of C , SiC and Si Nanotube Sl四N Hai-jun (School of Aeron刷刷ω Astronautiω ， N8l\iing University of Aeronau创ωA况ronautiω ， N8l\iing 21佣16 ， China) [Abstract] By 也TersofI potential based MD (molecular dynamics) method , the melting and compre制ion of the (5 ,5) C , SiC and Si nanotubes are símulated , and the molecular configuratíons , pair correlation function and energy changes of the nanotubes during the heating-up , as well as their compressive force-s位ain curve ，田它 obtained. According to the computed results , the difIerences of their melting and compressive mechanical properties are díscussed. It is found that the melting C , SiC and nanotubes have the net-like , loose sphere-like and compact sphere-like confi职.tration respectively and their melting points are of about 63∞， 5600 and 2250K respectively , and that the C nanotube has the highest melting point , specific heat and melting heat 嗣 well 嗣 the highest load support capability , whereas the Si lube has the lowesl. [Key words]