摘要
采用非平衡态分子动力学方法模拟了含有掺杂缺陷的碳管的导热系数,分析了不同缺陷原子、缺陷浓度、环境温度、碳管手性以及长度等对导热系数的影响。结果表明,掺杂硼、氮和钾原子导致碳管整体导热系数显著下降;由于掺杂原子的影响,碳管温度在掺杂缺陷处出现间断性跳跃;对于手性不同的碳管,扶手椅型碳管对掺杂缺陷最为敏感,导热系数下降幅度最大;当环境温度增加时,含有掺杂缺陷碳管导热系数先增大后减小;当碳管长度增加或管径减小时,含有掺杂缺陷碳管的导热系数随之增大。
The thermal conductivity of doped carbon nanotubes is investigated by nonequilibrium molecular dynamical simulations.The analysis contains the influencing factors of the atom type, defect density,ambient temperature,the chirality and the length.The results show that the doped boron,nitrogen and potassium atoms leading to the overall thermal conductivity of carbon nanotubes decreased significantly.As the impact of dopant,there is a non intermittent defect jump;Different for chiral carbon nanotubes,the armchair carbon nanotube is the most sensitive and the biggest drop in thermal conductivity;As the ambient temperature increases,thermal conductivity of the doped carbon nanotubes first increases and then decreases;With the diameter decreases or length increases, thermal conductivity of the doped carbon nanotubes increases.
出处
《工程热物理学报》
EI
CAS
CSCD
北大核心
2011年第5期859-862,共4页
Journal of Engineering Thermophysics
基金
国家自然科学基金资助项目(No.50876010)
关键词
碳纳米管
导热系数
掺杂
缺陷效应
分子动力学
carbon nanotube
thermal conductivity
dopant
defect effect
molecular dynamics
