单壁碳纳米管的扭转:分子动力学研究

Nanodesign, Technology, and Computer Simulations Pub Date : 2006-02-23 DOI:10.1117/12.726715

A. Melker, Kirill I. Zhaldybin

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引用次数: 0

摘要

在这篇文章中，我们报道了一项单壁非手性碳纳米管在扭转下断裂的研究。我们使用了“键荷”分子动力学模型，同时考虑了电子和原子的自由度。观察了单壁碳纳米管在扭转作用下的结构变化，并计算了在100 ~ 1200 K温度范围内的应力应变图。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Torsion of single-wall carbon nanotubes: molecular dynamics study

In this contribution, we report on a study of fracture under torsion of single wall achiral carbon nanotubes. We have used a 'bond-charge' molecular dynamics model taking into account both the electronic and atomic degrees of freedom. We observed structure changes of single wall carbon nanotubes under torsion and calculated also stress-strain diagrams in the temperature range of 100 to 1200 K.

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Nanodesign, Technology, and Computer Simulations

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