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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 carbon nanotubes containing doping defects was simulated by using non-equilibrium molecular dynamics method. The effects of different defect atoms, defect concentration, ambient temperature, carbon nanotube chirality and length on the thermal conductivity were analyzed. The results show that the overall thermal conductivity of carbon nanotubes decreases with the addition of boron, nitrogen and potassium atoms. Due to the effect of doping atoms, the temperature of carbon nanotubes jumps intermittently at doping defects. For carbon nanotubes with different chirality, armchairs Carbon nanotubes are the most sensitive to doping defects, the largest thermal conductivity decline; when the ambient temperature increases, the thermal conductivity of carbon nanotubes with doping defects first increases and then decreases; when the carbon tube length increases or the diameter decreases, Defective carbon nanotubes thermal conductivity increases.