A molecular mechanics approach for analyzing tensile nonlinear deformation behavior of single-walled carbon nanotubes

Yu Wang, Daining Fang, Ai Kah Soh, Bin Liu

Research output: Contribution to journalArticleResearchpeer-review

5 Citations (Scopus)


In this paper, by capturing the atomic information and reflecting the behaviour governed by the nonlinear potential function, an analytical molecular mechanics approach is proposed. A constitutive relation for single-walled carbon nanotubes (SWCNT's) is established to describe the nonlinear stress-strain curve of SWCNT's and to predict both the elastic properties and breaking strain of SWCNT's during tensile deformation. An analysis based on the virtual internal bond (VIB) model proposed by P. Zhang et al. is also presented for comparison. The results indicate that the proposed molecular mechanics approach is indeed an acceptable analytical method for analyzing the mechanical behavior of SWCNT's.

Original languageEnglish
Pages (from-to)663-671
Number of pages9
JournalActa Mechanica Sinica/Lixue Xuebao
Issue number6
Publication statusPublished - Dec 2007
Externally publishedYes


  • Carbon nanotube
  • Constitutive relation
  • Molecular mechanics approach
  • Young's modulus

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