【摘要】 采用基于线性响应理论的平衡态分子动力学方法,计算了扶手椅型和锯齿型单壁碳纳米管(SWNTs)的导热系数,并给出其随管长、直径和温度的变化.在此基础上,对2种结构SWNTs的热传导性能进行了比较.模拟结果表明:SWNTs的导热系数在管长较短时随着管长的增加有所浮动但并不收敛,随温度的升高,导热系数将降低;2种结构SWNTs的导热系数均随着直径的减小而升高,且在相同直径时,不同结构碳纳米管的导热系数相差不大,这与输运方程进行理论求解的结果较为一致.更多还原

【Abstract】 Thermal conductivities of armchair and zigzag single-wall carbon nanotubes(SWNTs) are calculated using equilibrium molecular dynamics based on linear response theory.By investigating their dependence on tube length,diameter and temperature,thermal conductivities of SWNTs with different structures are compared with each other.It is demonstrated that thermal conductivities of SWNTs fluctuate with the increase of tube length but are not convergent when the tubes are relatively short,and decrease with the increase of temperature.It is also observed that thermal conductivities of both SWNTs increase with the decrease of the diameter of tubes and there is no obvious difference between them with the same diameter,which is reasonably consistent with results from solution of transport equation.更多还原