An investigation into the mechanical behavior of single-walled carbon nanotubes under uniaxial tension using molecular statics and molecular dynamics simulations

Yeau Ren Jeng, Ping Chi Tsai, Guo Zhe Huang, I. Ling Chang

研究成果: Article

6 引文 (Scopus)

摘要

This study performs a series of Molecular Dynamics (MD) and Molecular Statics (MS) simulations to investigate the mechanical properties of singlewalled 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.

原文English
頁(從 - 到)109-125
頁數17
期刊Computers, Materials and Continua
11
發行號2
出版狀態Published - 2009 十二月 1

指紋

Carbon Nanotubes
Single-walled Carbon Nanotubes
Single-walled carbon nanotubes (SWCN)
Mechanical Behavior
Molecular Dynamics Simulation
Tensile Strength
Molecular dynamics
Carbon nanotubes
Nanotubes
Tensile strength
Molecular Dynamics
Computer simulation
Zigzag
Plastic Deformation
Percentage
Plastic deformation
Simulation
Defects
Angle
Tensile strain

All Science Journal Classification (ASJC) codes

  • Biomaterials
  • Modelling and Simulation
  • Mechanics of Materials
  • Computer Science Applications
  • Electrical and Electronic Engineering

引用此文

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abstract = "This study performs a series of Molecular Dynamics (MD) and Molecular Statics (MS) simulations to investigate the mechanical properties of singlewalled 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.",
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T1 - An investigation into the mechanical behavior of single-walled carbon nanotubes under uniaxial tension using molecular statics and molecular dynamics simulations

AU - Jeng, Yeau Ren

AU - Tsai, Ping Chi

AU - Huang, Guo Zhe

AU - Chang, I. Ling

PY - 2009/12/1

Y1 - 2009/12/1

N2 - This study performs a series of Molecular Dynamics (MD) and Molecular Statics (MS) simulations to investigate the mechanical properties of singlewalled 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.

AB - This study performs a series of Molecular Dynamics (MD) and Molecular Statics (MS) simulations to investigate the mechanical properties of singlewalled 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.

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