TY  - EJOU
AU  - Jeng, Yeau-Ren 
AU  - Tsai, Ping-Chi 
AU  - Huang, Guo-Zhe 
AU  - Chang, I-Ling 

TI  - An Investigation into the Mechanical Behavior of Single-Walled Carbon Nanotubes under Uniaxial Tension Using Molecular Statics and Molecular Dynamics Simulations
T2  - Computers, Materials \& Continua

PY  - 2009
VL  - 11
IS  - 2
SN  - 1546-2226

AB  - This study performs a series of Molecular Dynamics (MD) and Molecular Statics (MS) simulations to investigate the mechanical properties of single-walled carbon nanotubes (SWCNTs) under a uniaxial tensile strain. The simulations focus specifically on the effects of the nanotube helicity, the nanotube diameter and the percentage of vacancy defects on the bond length, bond angle and tensile strength of zigzag and armchair SWCNTs. In this study, a good agreement is observed between the MD and MS simulation results for the stress-strain response of the SWCNTs in both the elastic and the plastic deformation regimes. The MS simulations reveal that in the plastic deformation regime, the tensile strength of the armchair and zigzag SWCNTs increases with an increasing wrapping angle. In addition, it is shown that the tensile strength reduces significantly at larger values of the nanotube diameter. Moreover, it is observed that the tensile strength of both SWCNTs reduces as the percentage of defects within the nanotube structure increases. Finally, it is found that the results obtained from the molecular statics method are relatively insensitive to instabilities in the atomic structure, particularly in the absence of thermal fluctuations, and are in good agreement with the predictions obtained from the molecular dynamics method.
KW  - Molecular statics
KW  -  molecular dynamics
KW  -  carbon nanotubes
KW  -  mechanical properties
KW  -  wrapping angle
KW  -  vacancy percentage

DO  - 10.3970/cmc.2009.011.109