Atomic geometry and energetics of carbon nanotube necking

S. Zhang, T. Zhu

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


Molecular mechanics simulations were performed to probe the incipient plastic deformation in carbon nanotubes (CNTs), which involves nucleation of Stone-Wales (SW) defects and spiral glide of 5/7 dislocation dipoles that lead to quantized necking through a stepwise reduction in tube diameter. Quantification of the strain-dependent energetics of dislocation glide reveals that such dislocation motions are energetically favoured at high tensile strain. Pre-existing dislocations critically affect subsequent nucleation and separation of SW defects, as manifested by the competing deformation modes of symmetric versus asymmetric necking. The results provide a quantitative basis for the dislocation dynamics simulations of superplastically deformed CNTs.

Original languageEnglish (US)
Pages (from-to)567-574
Number of pages8
JournalPhilosophical Magazine Letters
Issue number8
StatePublished - Aug 2007

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics


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