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采用经典分子动力学方法模拟一定直径[111]晶向的硅纳米线填充不同扶手椅型单壁碳纳米管复合结构的加热过程,通过可视化和能量分析的方法判断复合结构中硅纳米线和碳纳米管的热稳定性.通过讨论碳纳米管的空间限制作用和分子间相互作用力的关系,对碳纳米管和硅纳米线的热稳定性变化进行初步解释.研究发现碳纳米管中硅纳米线的热稳定性和碳纳米管的直径关系密切:当管径较小时,硅纳米线的热稳定性有所提高,当管径增大到一定大小时,硅纳米线的热稳定性会突然显著地下降,直到硅纳米线与管壁不存在分子间相互作用力,硅纳米线的热稳定性才会恢复.而硅纳米线填充到碳纳米管中对碳纳米管的热稳定性有着明显的降低作用.
The heating process of different armchair single-walled carbon nanotubes (CNTs) composite structures filled with silicon nanowires with a certain diameter [111] orientation was simulated by classical molecular dynamics method. The visualization and energy analysis of the nanowires and carbon The thermal stability of nanotubes was discussed.The thermal stability of CNTs and silicon nanowires was primarily explained by discussing the relationship between the space constraints of CNTs and the intermolecular interaction force.The results show that the nanotubes The thermal stability of the wire is closely related to the diameter of the carbon nanotube: when the diameter of the wire is small, the thermal stability of the silicon nanowire is increased. When the diameter of the wire increases to a certain size, the thermal stability of the silicon nanowire suddenly abrupt Significantly decreased until the silicon nanowires and the pipe wall does not exist intermolecular interaction, the thermal stability of silicon nanowires will be restored .While silicon nanowires filled into carbon nanotubes on the thermal stability of carbon nanotubes have obvious Reducing effect.