Simulation of Young's modulus of single-walled carbon nanotubes by molecular dynamics

被引：221

作者：

Bao, WX ^{[1
]}

Zhu, CC

Cui, WZ

机构：

[1] Xi An Jiao Tong Univ, Sch Elect & Informat Engn, Inst Vacuum Microelect & Microelectromech Syst, Xian 710049, Peoples R China

[2] Second NW Inst Ethn Minor, Yinchuan 750021, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2004年 / 352卷 / 1-4期

基金：

中国国家自然科学基金;

关键词：

carbon nanotubes; molecular dynamics; Young's modulus; potential function;

D O I：

10.1016/j.physb.2004.07.005

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Based on molecular dynamics (MD) simulation, the Young's moduli of carbon nanotubes are studied. The interatomic short-range interaction and long-range interaction of carbon nanotubes are represented by a second generation reactive empirical bond order (REBO) potential and Lennard-Jones (U) potential, respectively. The obtained potential expression is used to calculate the total potential energies of carbon nanotubes. Three types of single-walled carbon nanotubes (SWCNTs), armchair, zigzag and chiral tubules, are calculated, respectively. The computational results show that the Young's moduli of SWCNTs are in the range of 929.8+/-11.5 GPa. From the simulation, the Young's moduli of SWCNTs are weakly affected by the tube chirality and tube radius. The numeric results are in good agreement with the existing experimental results. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：156 / 163

页数：8

共 30 条

[1]

BLAKSLEE OL, 1970, APPL PHYS, V41, P8

[2] EMPIRICAL POTENTIAL FOR HYDROCARBONS FOR USE IN SIMULATING THE CHEMICAL VAPOR-DEPOSITION OF DIAMOND FILMS [J].

BRENNER, DW .

PHYSICAL REVIEW B, 1990, 42 (15) :9458-9471

[3] A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons [J].

Brenner, DW ;

Shenderova, OA ;

Harrison, JA ;

Stuart, SJ ;

Ni, B ;

Sinnott, SB .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (04) :783-802

[4] Application of the tight-binding method to the elastic modulus of C60 and carbon nanotube [J].

Cai, J ;

Bie, RF ;

Tan, XM ;

Lu, C .

PHYSICA B-CONDENSED MATTER, 2004, 344 (1-4) :99-102

[5] Elastic properties of single-walled carbon nanotubes in compression [J].

Cornwell, CF ;

Wille, LT .

SOLID STATE COMMUNICATIONS, 1997, 101 (08) :555-558

[6] Direct mechanical measurement of the tensile strength and elastic modulus of multiwalled carbon nanotubes [J].

Demczyk, BG ;

Wang, YM ;

Cumings, J ;

Hetman, M ;

Han, W ;

Zettl, A ;

Ritchie, RO .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2002, 334 (1-2) :173-178

[7] PHYSICS OF CARBON NANOTUBES [J].

DRESSELHAUS, MS ;

DRESSELHAUS, G ;

SAITO, R .

CARBON, 1995, 33 (07) :883-891

[8] Carbon nanotubes, buckyballs, ropes, and a universal graphitic potential [J].

Girifalco, LA ;

Hodak, M ;

Lee, RS .

PHYSICAL REVIEW B, 2000, 62 (19) :13104-13110

[9] Elastic properties of C and BxCyNz composite nanotubes [J].

Hernandez, E ;

Goze, C ;

Bernier, P ;

Rubio, A .

PHYSICAL REVIEW LETTERS, 1998, 80 (20) :4502-4505

[10] Deformation of carbon nanotubes by surface van der Waals forces [J].

Hertel, T ;

Walkup, RE ;

Avouris, P .

PHYSICAL REVIEW B, 1998, 58 (20) :13870-13873

← 1 2 3 →