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本文采用分子动力学模拟方法研究了Si表面间单壁水平碳纳米管束SWCNT(10,10)的变形和摩擦特性.系统在弛豫平衡后,首先对碳纳米管束施加压力至碳纳米管或Si表面结构破坏.之后在无压力和高压力两种情况下使上表面沿水平方向做剪切运动以研究碳纳米管束的摩擦特性.结果表明,由于碳纳米管的柔韧性,碳纳米管束在加载过程中出现明显变形,但直至3.8GPa高压下并无结构破坏.系统无压力时SWCNT(10,10)在原地轻微随机滚动,压力为3.8GPa时,碳纳米管束出现了整体的轻微滑动,同时伴随无规律的轻微滚动,两种情况下系统均表现为低摩擦力.低摩擦的原因在于结构完整的碳纳米管表面无悬挂键,与Si表面间仅存在范德华力作用,因此无缺陷的碳纳米管可望作为性能优异的润滑剂或润滑添加剂.
In this paper, the molecular dynamics simulations were used to study the deformation and frictional properties of SWCNTs (10,10) with single-walled carbon nanotube bundles on the Si surface. After the system was relaxed and equilibrated, the carbon nanotube bundles were first pressed to carbon nanotubes or Si The surface structure is destroyed, and then the upper surface is sheared in the horizontal direction under no pressure and high pressure to study the frictional characteristics of the carbon nanotube bundles.The results show that due to the flexibility of the carbon nanotubes, There was no obvious structural deformation until 3.8GPa under high pressure.The SWCNTs (10 and 10) were slightly rolled in place without pressure at the system pressure, the pressure of 3.8GPa, the overall slight slippage of carbon nanotube bundles, at the same time With a slight rolling at random, the system showed low friction in both cases.The reason for the low friction is that there is no dangling bond on the surface of the structured carbon nanotube, and only van der Waals forces exists between the surface of the carbon nanotube and the Si surface. Therefore, Nanotubes are expected to be excellent lubricants or lubricants.