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中国物理学会期刊

多壁碳纳米管外壁高温蒸发的分子动力学模拟

CSTR: 32037.14.aps.59.2672

Molecular dynamics simulation of the evaporation of the surface wall of multi-wall carbon nanotubes at high temperature

CSTR: 32037.14.aps.59.2672
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  • 采用经典分子动力学(MD)方法,使用EDIP(environment-dependent interatomic potential)势描述C纳米管内C原子之间相互作用,对多壁C纳米管由于Stone-Wales缺陷引起外层管高温剥落蒸发现象进行了计算模拟.研究结果表明,高温下多壁C纳米管外层管Stone-Wales缺陷处C原子剧烈振动导致C—C键断裂形成悬键,并逐渐向四周扩散导致外层管剥落蒸发.利用Lindemann指数作为判据,得出多壁C纳米管外层管出现剥落蒸发的温度为2290 K左右,与Huang Jianyu等实验中观测到多壁C纳米管外层管剥落蒸发现象产生的温度2000 ℃基本一致.

     

    We have used molecular dynamics (MD) simulation to investigate the evaporation of the surface wall of multi-wall carbon nanotubes (MWCNTs) at high temperature,using the environment dependent interatomic potential (EDIP) to describe the C—C interaction in carbon nanotube. The simulation results show that the Stone-Wales defect in the surface wall of a multi-wall carbon nanotube vibrates violently,which causes C—C bond breaking and evaporation of atoms along the circumferential directions of the nanotube. The formation of Stone-Wales defect is attributed to the atomic thermal motion or tensile strain. Using the Lindemann index as a criterion,we found that the surface wall of MWCNT evaporates around 2290 K. Our simulation results agree very well with the observation of the surface wall evaporation of the MWCNT at 2000 ℃.

     

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