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首页> 外文期刊>Proceedings of the institution of mechanical engineers >A first-principles study on the elastic properties of single-walled carbon nanotubes
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A first-principles study on the elastic properties of single-walled carbon nanotubes

机译：单壁碳纳米管弹性特性的第一性原理研究

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A first-principles study is carried out to investigate the effects of structure and size on the elastic properties of single-walled carbon nanotubes (SWNTs). Ten zigzag-type and seven armchair-type SWNTs with diameters between 0.551 and 1.358 nm are systematically studied. The linear elastic behaviour of the SWNTs when subjected to small deformations is studied by four virtual mechanical experiments: uniaxial strain, uniaxial stress, in-plane pure shear, and in-plane biaxial tension tests. Assuming that a SWNT should be transversely isotropic, a strain energy approach is used to calculate the Young's moduli in axial and transverse directions, major Posson's ratio, plain strain bulk, and in-plane shear moduli of the carbon nanotubes. It is found that the elastic constants are insensitive to the tube size, but show a slight dependence on the helicity. The differences in all the elastic moduli between zigzag and armchair nanotubes are within 10 per cent.
机译：进行了第一性原理研究，以研究结构和尺寸对单壁碳纳米管（SWNTs）弹性性能的影响。系统研究了十个之字形和七个扶手椅型直径在0.551和1.358 nm之间的单壁碳纳米管。通过四个虚拟机械实验研究了单壁碳纳米管小变形时的线性弹性行为：单轴应变，单轴应力，面内纯剪切和面内双轴拉伸测试。假设SWNT应该是横向各向同性的，则采用应变能方法来计算碳纳米管在轴向和横向的杨氏模量，主要泊松比，平面应变体和面内剪切模量。已经发现，弹性常数对管的尺寸不敏感，但是对螺旋度显示出轻微的依赖性。之字形和扶手椅状纳米管之间的所有弹性模量差异均在10％之内。

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