层间添加碳原子对双壁碳纳米管导热的影响  

Heat Conduction Simulation in Double-walled Carbon Nanotubes With Intertube Additional Atoms

作　　者：檀鹏[1] 冯妍卉[1,2] 崔柳[1] 张欣欣[1,2] 

机构地区：[1]北京科技大学机械工程学院,北京100083 [2]北京科技大学冶金工业节能减排北京市重点实验室,北京100083

出　　处：《工程热物理学报》2016年第3期648-652,共5页Journal of Engineering Thermophysics

基　　金：国家自然科学基金项目(No.50876010;No.51176011)

摘　　要：采用非平衡分子动力学的方法,基于AIREBO势函数描述碳-碳原子间的相互作用,对双壁碳纳米管管间添加碳原子的导热特性进行了模拟,与空碳管进行对比,并开展声子谱分析。模拟结果表明:1)在双壁碳管内外管间添加碳原子,会导致双壁碳管热导率降低。2)随着添加碳原子数目的增加,碳管的热导率进一步下降;相较于沿管长均匀添加碳原子,集中在截面上添加碳原子使得热导率下降更多。Heat conduction of double-walled carbon nanotubes（DWCNTs） with interstitial additional carbon atoms was investigated using molecular dynamics（MD） simulation method.The interaction between carbon atoms was described by the Adaptive Intermolecular Reactive Empirical Bond Order（AIREBO） Potential.The related phonon density of states（DOS） was analyzed to help explain the heat conduction mechanism.Finally,the orthogonal test was designed to identify the most important factor that influences the thermal conductivity of DWCNT with interstitial carbon atoms.It is indicated that：1） interstitial additional atoms of DWCNT will weaken the heat conduction along the tube axis.2）With the increasing number of additional atoms,the thermal conductivity of DWCNTs drops more sharply with atoms added at several cross sections than added evenly along the tube axis.

关 键 词：双壁碳纳米管 分子动力学 声子谱 正交试验 热导率 

分 类 号：TK124[动力工程及工程热物理—工程热物理]