An atomistic-based continuum theory for carbon nanotubes

Analysis of fracture nucleation

P. Zhang, H. Jiang, Y. Huang*, P. H. Geubelle, K. C. Hwang

*Corresponding author for this work

Research output: Contribution to journalArticle

122 Citations (Scopus)

Abstract

Carbon nanotubes (CNTs) display unique properties and have many potential applications. Prior theoretical studies on CNTs are based on atomistic models such as empirical potential molecular dynamics (MD), tight-binding methods, or first-principles calculations. Here we develop an atomistic-based continuum theory for CNTs. The interatomic potential is directly incorporated into the continuum analysis through constitutive models. Such an approach involves no additional parameter fitting beyond those introduced in the interatomic potential. The atomistic-based continuum theory is then applied to study fracture nucleation in CNTs by modelling it as a bifurcation problem. The results agree well with the MD simulations.

Original languageEnglish (US)
Pages (from-to)977-998
Number of pages22
JournalJournal of the Mechanics and Physics of Solids
Volume52
Issue number5
DOIs
StatePublished - May 1 2004

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Carbon nanotubes
Nucleation
carbon nanotubes
nucleation
continuums
Molecular dynamics
molecular dynamics
Constitutive models
Computer simulation
simulation

Keywords

  • Carbon nanotube
  • Continuum analysis
  • Interatomic potential

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Zhang, P. ; Jiang, H. ; Huang, Y. ; Geubelle, P. H. ; Hwang, K. C. / An atomistic-based continuum theory for carbon nanotubes : Analysis of fracture nucleation. In: Journal of the Mechanics and Physics of Solids. 2004 ; Vol. 52, No. 5. pp. 977-998.
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An atomistic-based continuum theory for carbon nanotubes : Analysis of fracture nucleation. / Zhang, P.; Jiang, H.; Huang, Y.; Geubelle, P. H.; Hwang, K. C.

In: Journal of the Mechanics and Physics of Solids, Vol. 52, No. 5, 01.05.2004, p. 977-998.

Research output: Contribution to journalArticle

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T1 - An atomistic-based continuum theory for carbon nanotubes

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AU - Jiang, H.

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AU - Geubelle, P. H.

AU - Hwang, K. C.

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AB - Carbon nanotubes (CNTs) display unique properties and have many potential applications. Prior theoretical studies on CNTs are based on atomistic models such as empirical potential molecular dynamics (MD), tight-binding methods, or first-principles calculations. Here we develop an atomistic-based continuum theory for CNTs. The interatomic potential is directly incorporated into the continuum analysis through constitutive models. Such an approach involves no additional parameter fitting beyond those introduced in the interatomic potential. The atomistic-based continuum theory is then applied to study fracture nucleation in CNTs by modelling it as a bifurcation problem. The results agree well with the MD simulations.

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