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Validation of the non-local elastic shell model for studying longitudinal waves In single-walled carbon nanotubes

机译:用于研究单壁碳纳米管中纵向波的非局部弹性壳模型的验证

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This study deals with the dispersion of longitudinal waves in a single-walled armchair carbon nanotube, focusing on the effect of the microstructure of the carbon nanotube on the wave dispersion. To reveal the effect analytically, the carbon nanotube is modelled as a non-local elastic cylindrical shell in the study. The dynamic equation of the non-local elastic cylindrical shell is established and the corresponding dispersion relation of longitudinal waves is derived. These analytic results are verified via molecular dynamics simulations, based on the Terroff-Brenner potential, for the propagation of various longitudinal waves in three single-walled armchair carbon nanotubes. The molecular dynamics simulations indicate that the longitudinal wave dispersion predicted by the model of the non-local elastic cylindrical shell shows a good agreement with that of molecular dynamics simulations in a wide frequency range up to the terahertz region. They also show that both the microstructure of the carbon nanotube and the coupling between the longitudinal wave and the radial motion play an important role in the dispersion of longitudinal waves in a single-walled armchair carbon nanotube.
机译:这项研究处理单壁扶手椅碳纳米管中纵向波的分散,重点研究碳纳米管的微观结构对波分散的影响。为了通过分析揭示该影响,在研究中将碳纳米管建模为非局部弹性圆柱壳。建立了非局部弹性圆柱壳的动力学方程,推导了纵波的相应色散关系。这些分析结果通过基于Terroff-Brenner势的分子动力学模拟在三个单壁扶手椅碳纳米管中传播各种纵波进行了验证。分子动力学模拟表明,由非局部弹性圆柱壳模型预测的纵波频散与分子动力学模拟在太赫兹范围内的宽频率范围内显示出良好的一致性。他们还表明,碳纳米管的微观结构以及纵波与径向运动之间的耦合在单壁扶手椅碳纳米管中纵波的分散中都起着重要作用。

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