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利用分子动力学模拟研究了具有几种常见缺陷的单壁碳纳米管的熔化与预熔化性质.研究结果表明,类似于纳米颗粒和聚合物,碳纳米管发生熔化时的Lindemann指数为0·03,远低于晶体熔化的判据0·1—0·15·使用Lindemann指数,得出标准碳纳米管的熔化温度为4800K左右,而带缺陷的碳纳米管的熔化总是从缺陷处开始,并且缺陷会影响碳纳米管局部的熔化温度,导致局部预熔化.Stone-Wales缺陷在2600K引起碳纳米管的局部熔化,空位缺陷导致的局部熔化温度在3200K,而具有硅替位缺陷的碳纳米管在3800K以下具有很好的热稳定性.
The melting and pre-melting properties of single-walled carbon nanotubes with several common defects were investigated by molecular dynamics simulations. The results show that the Lindemann index of carbon nanotubes melted, similar to that of nanoparticles and polymers, is 0.03 , Which is much lower than the criterion of melting the crystal 0.1-1-0.15 Using the Lindemann index, it can be concluded that the melting temperature of the standard carbon nanotubes is about 4800K, and the melting of the defective carbon nanotubes always starts from the defect, And the defects affect the local melting temperature of the carbon nanotubes and lead to partial premelting.The local melting of the Stone-Wales defect at 2600K causes localized melting of the carbon nanotubes at 3200K due to vacancy defects, Tube below 3800K has good thermal stability.