A Precise Model to Predict the Structural and Elastic Properties of Single-Walled Carbon Nanotubes
A Precise Model to Predict the Structural and Elastic Properties of Single-Walled Carbon Nanotubes
复制标题
预测单壁碳纳米管结构和弹性性能的精确模型
DOI：
10.1166/jctn.2010.1398
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发表时间：
2010-03
影响因子：
--
通讯作者：
Liew, K. M.
中科院分区：
文献类型：
--
作者：
Sun, Yuzhou;Liew, K. M.
本文提出了一个连续分析的单壁碳纳米管（SWCNTs）的结构和弹性性能。单壁碳纳米管被看作是一个卷起的石墨片，并适当地写入一组方程的三个几何参数的转换。精确计算了典型单胞中的微观键形变，并利用Brenner势计算了原子能量。单壁碳纳米管的结构特性是通过最小化原子能来确定的，弹性常数是从应变能密度相对于设定的几何参数的二阶导数来计算的。讨论了弹性常数对手性和管半径的依赖关系。本文还研究了Cauchy-Born规则和高阶Cauchy-Born规则的精度，这些规则以前被用来推导单壁碳纳米管的连续本构模型。
This paper presents a continuum analysis for the structural and elastic properties of single-walled carbon nanotubes (SWCNTs). An SWCNT is viewed as a rolled-up graphite sheet, and the transformation is appropriately written into a set of equations with three geometrical parameters. The microscale bond deformation in a representative cell is calculated exactly, and the atomic energy is evaluated with the Brenner potential. The structural properties of SWCNTs are determined by minimizing the atomic energy, and the elastic constants are calculated from the second-order derivatives of the strain energy density with respect to the set geometrical parameters. The dependence of the elastic constants on the chirality and tube radius is discussed. The paper also investigates the precision of the Cauchy-Born rule and the higher-order Cauchy-Born rule, which have previously been used to derive the continuum constitutive model of SWCNTs.