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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003, 远低于晶体熔化的判据01—015 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.We report results of molecular dynamics simulations of melting and premelting of single-walled carbon nanotubes (SWNTs) with different types of point defects, namely, the Stone-Wales defect, vacancy defect, and impurity defect. Using the Lindemann parameter, we found that the melting temperature of perfect SWNTs is around 4800K. We further show that premelting occurs in the regions close to the defects with premelting temperatures of 2600K for the Stone-Wales defect and3200K for the cavity defect. The SWNTs with Si impurity defects are thermally stable up to 3800K.
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Keywords:
- melting /
- premelting /
- defects /
- carbon nanotubes
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