几种纳米管导热性的分子动力学模拟

采用平衡态分子动力学方法,计算了不同直径的单壁碳、硅、锗、碳化硅、氮化硼纳米管的导热系数,得到了导热系数随温度、直径变化的曲线;进而根据这些曲线,讨论了直径、温度等因素对几种纳米管导热性的影响,以及不同纳米管之间导热系数的差异。研究结果表明,各单壁纳米管的导热系数均随温度的升高以及直径的增大而降低;在模拟的温度范围(<2200K)内,温度相同时,几种纳米管的导热系数由大到小有如下的排序:碳、氮化硼、硅、锗和碳化硅,其中,锗和碳化硅纳米管的导热性相当。

Molecular Dynamics Simulation on the Thermal Property of Several Nanotubes

Thermal conductivity of single-wall C,Si,Ge,BN,SiC nanotubes,with (5,5),(10,10),(15,15) types respectively,is calculated through the EMD (equilibrium molecular dynamics) method,and the conductivity-temperature curves of the nanotubes are given. According to the obtained curves,the differences in conductivity of several nanotubes are investigated. The results show that the thermal conductivity of all the nanotubes decreases with the increase of temperature and diameter. In addition,it is also found that at t...