arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 0908.2560cond-mat.mes-hall
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双壁(5,5)@(10,10)碳纳米管的纳米力学性质和相变的从头算研究

Nanomechanical Properties and Phase Transitions in a Double-Walled (5,5)@(10,10) Carbon Nanotube: ab initio Calculations

A. M. Popov, Yu. E. Lozovik, A. S. Sobennikov, A. A. Knizhnik

摘要:

用密度泛函方法计算了(5,5)和(10,10)碳纳米管的结构和弹性性质,以及双壁(5,5)@(10,10)碳纳米管中壁相对转动和沿轴相对滑动的势垒.这些计算的结果是估计以下物理量的基础:剪切强度和扩散系数沿轴的相对滑动和旋转的墙壁,以及频率的相对旋转和平移的墙壁振荡。分析了材料的可熔性-不可熔性相变。的长度的不可逆性缺陷的从头计算的基础上估计。提出将(5,5)@(10,10)双壁碳纳米管用作滑动轴承。讨论了实验验证结果的可能性。

英文摘要:

The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the density functional method. The results of these calculations are the basis for estimating the following physical quantities: shear strengths and diffusion coefficients for relative sliding along the axis and rotation of the walls, as well as frequencies of relative rotational and translational oscillations of the walls. The commensurability-incommensurability phase transition is analyzed. The length of the incommensurability defect is estimated on the basis of ab initio calculations. It is proposed that (5,5)@(10,10) double-walled carbon nanotube be used as a plain bearing. The possibility of experimental verification of the results is discussed.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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