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 Scopus citations

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

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

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