Molecular mechanics modeling of carbon nanotube fracture

被引：90

作者：

Duan, W. H.

Wang, Q. ^{[1
]}

Liew, K. M.

He, X. Q.

机构：

[1] Univ Manitoba, Dept Mech & Mfg Engn, Winnipeg, MB R3T 5V6, Canada

[2] City Univ Hong Kong, Dept Bldg & Construct, Hong Kong, Hong Kong, Peoples R China

来源：

CARBON | 2007年 / 45卷 / 09期

关键词：

D O I：

10.1016/j.carbon.2007.05.009

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The fracture of carbon nanotubes (CNTs) is studied in this paper. Molecular mechanics models that incorporate the modified Morse potential and reactive empirical bond-order potential are developed to envisage the fracture behavior of perfect CNTs. The tensile strength, fracture strain, and fracture angle under tension are discussed, and special attention is paid to the effects of tube chirality. Explicit expressions for the fracture solutions for achiral carbon nanotubes are presented, but only numerical results are available for chiral carbon nanotubes. The predicted results of the present model are in good agreement with existing data and those of molecular mechanics simulations via the Materials Studio software package, which indicates the effectiveness of the developed models. (c) 2007 Elsevier Ltd. All rights reserved.

引用

页码：1769 / 1776

页数：8

共 38 条

[1] An atomistic-based finite deformation membrane for single layer crystalline films [J].