BN、SiC、Ge纳米管热学特性的分子动力学研究

MD study on thermal properties of BN,SiC and Ge nanotubes

采用分子动力学方法,分别分析了单壁BN、SiC及Ge纳米管的导热系数与熔化特性;进而根据模拟结果,讨论了直径、温度等因素对几种纳米管导热性的影响,以及几种纳米管之间导热性及熔化特性的差异。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;温度相同时,BN管的导热系数最大,而SiC和Ge管的导热系数相当;BN及SiC纳米管的熔点、比热容以及熔化热均远高于Ge管,但系统能量却要比Ge管低得多。

Thermal conductivity and melting properties of single-wall BN,SiC,Ge,nanotubes are analyzed through the MD（Molecular dynamics） method.According to the obtained results,the differences of several nanotubes in thermal conductivity and melting properties are investigated.The results show that the thermal conductivity of all the nanotubes decreases with the increase of temperature and diameter,at the same temperature the BN nanotubes has higher thermal conductivity,whereas the Ge and SiC tubes have comparable ones,the BN and SiC nanotubes have much higher melting point,specific heat and melting heat than the Ge nanotnbe but much lower energy,which implies that the BN and SiC nanotubes have a much better stability than the Ge nanotube.