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采用分子动力学方法研究了含内热源单壁碳纳米管(5,5)的热导率,并与恒温差法结果进行了比较。研究发现,尽管两种模拟方法所得热导率均随管长增加而增加,但内热源法计算的热导率比恒温差法计算:的热导率小,最大差别可达一倍左右。本文结合声子动力学理论建立了简单一维导热模型,较好地解释了这一现象。
The thermal conductivity of single-walled carbon nanotubes (5,5) with internal heat source was studied by molecular dynamics method and compared with the results of constant temperature difference method. The results show that the thermal conductivity calculated by the internal heat source method is smaller than that of the constant temperature difference method, although the thermal conductivities obtained by the two simulation methods increase with the increase of the tube length, the thermal conductivity is small, and the maximum difference is about double. In this paper, a simple one-dimensional thermal model is established based on the theory of phonon dynamics, which can explain this phenomenon well.