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首页> 外文期刊>Physica, B. Condensed Matter >Molecular dynamics study of effects of nickel coating on torsional behavior of single-walled carbon nanotube
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Molecular dynamics study of effects of nickel coating on torsional behavior of single-walled carbon nanotube

机译：镍涂层对单壁碳纳米管扭转行为影响的分子动力学研究

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The effects of nickel coating on the torsional behaviors of single-walled carbon nanotubes (SWCNTs) subject to torsion motion are investigated using the molecular dynamics (MD) simulation method. The simulation results show that regardless of chirality, defect or radius, nickel coating can considerably enhance the critical torque of SWCNTs. However, by comparing the critical torsion angle between nickel-coated SWCNTs and corresponding pristine SWCNTs, it is found that nickel coating in small-radius nanotubes does induce a reduction in the critical torsion angle. The results also show that the structural failure of nickel coated imperfect (9,0) SWCNT occurs at an obviously higher critical torque in comparison with uncoated (9,0) SWCNT with a vacancy defect. Furthermore, we also find that the critical torque of a short nickel coated SWCNT is bigger than that of a long one, while the critical torsion angle for a short tube is smaller than that for a long one.
机译：使用分子动力学（MD）模拟方法研究了镀镍对单壁碳纳米管（SWCNTs）扭转运动的扭转行为的影响。仿真结果表明，无论手性，缺陷或半径如何，镀镍都能显着提高SWCNT的临界扭矩。然而，通过比较镍涂覆的SWCNT与相应的原始SWCNT之间的临界扭转角，发现小半径纳米管中的镍涂层确实引起临界扭转角的减小。结果还显示，与具有空位缺陷的未涂层（9,0）SWCNT相比，镍涂层不完全（9,0）SWCNT的结构破坏发生在明显更高的临界扭矩下。此外，我们还发现，一个短的镀镍SWCNT的临界扭矩大于一个长的，而一个短管的临界扭转角小于一个长的管。

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