Density functional theory investigation of the mechanical properties of single-walled carbon nanotubes

被引：38

作者：

Fereidoon, A. ^{[2
]}

Ahangari, M. Ghorbanzadeh ^{[2
]}

Ganji, M. D. ^{[1
]}

Jahanshahi, M. ^{[3
]}

机构：

[1] Islamic Azad Univ, Qaemshahr Branch, Dept Chem, Qaemshahr, Iran

[2] Semnan Univ, Dept Mech Engn, Semnan, Iran

[3] Babol Univ Technol, Fac Chem Engn, Nanotechnol Res Inst, Babol Sar, Iran

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 53卷 / 01期

关键词：

DFT; Young's modulus; Shear modulus; SWCNTs; Nanocapsules; TIGHT-BINDING METHOD; ELASTIC PROPERTIES; COMPLEX MATERIALS; YOUNGS MODULUS; SIMULATIONS; C60;

D O I：

10.1016/j.commatsci.2011.08.007

中图分类号：

T [工业技术];

学科分类号：

120111 [工业工程];

摘要：

We detail the results of our first-principles study based on density functional theory on the elastic properties of (6,6) single-walled carbon nanotubes (SWCNTs) in both periodic and non-periodic systems. The Young's modulus and the shear modulus of nanotubes were evaluated through applying axial and torsion strains on periodic, H-, and C-capped nanotubes. Based on our first-principles calculations, the Young's modulus of the periodic nanotube tens to increase as the nanotube's length increases, and finally approaches a constant value at long tube lengths. It was found that the Young's modulus characteristic of H- and C-capped nanotubes exhibit contradictory behaviors during compression with the periodic nanotube. Our calculations also predict that the Young's and Shear moduli of C-capped nanotubes are larger than those of other types of nanotubes. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：377 / 381

页数：5

共 30 条

[1]

A comparison of different methods of Young's modulus determination for single-wall carbon nanotubes (SWCNT) using molecular dynamics (MD) simulations [J].