Defect nucleation in carbon nanotubes under tension and torsion

Stone-Wales transformation

H. Jiang, X. Q. Feng, Y. Huang*, K. C. Hwang, P. D. Wu

*Corresponding author for this work

Research output: Contribution to journalArticle

68 Citations (Scopus)

Abstract

We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.

Original languageEnglish (US)
Pages (from-to)3419-3429
Number of pages11
JournalComputer Methods in Applied Mechanics and Engineering
Volume193
Issue number30-32
DOIs
StatePublished - Jul 30 2004

Fingerprint

Wales
Torsional stress
torsion
Carbon nanotubes
Nucleation
carbon nanotubes
nucleation
rocks
continuums
Defects
defects
Atoms
Molecular mechanics
Shear strain
Molecular dynamics
shear strain
atoms
molecular dynamics

Keywords

  • Carbon nanotube
  • Defects
  • Hybrid continuum/atomistic model
  • Interatomic potential

ASJC Scopus subject areas

  • Computational Mechanics
  • Mechanics of Materials
  • Mechanical Engineering
  • Physics and Astronomy(all)
  • Computer Science Applications

Cite this

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abstract = "We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95{\%} for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12{\%}.",
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Defect nucleation in carbon nanotubes under tension and torsion : Stone-Wales transformation. / Jiang, H.; Feng, X. Q.; Huang, Y.; Hwang, K. C.; Wu, P. D.

In: Computer Methods in Applied Mechanics and Engineering, Vol. 193, No. 30-32, 30.07.2004, p. 3419-3429.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Defect nucleation in carbon nanotubes under tension and torsion

T2 - Stone-Wales transformation

AU - Jiang, H.

AU - Feng, X. Q.

AU - Huang, Y.

AU - Hwang, K. C.

AU - Wu, P. D.

PY - 2004/7/30

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N2 - We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.

AB - We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.

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KW - Defects

KW - Hybrid continuum/atomistic model

KW - Interatomic potential

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