The role of vacancy defects and holes in the fracture of carbon nanotubes

Steven L. Mielke, Diego Troya, Sulin Zhang, Je Luen Li, Shaoping Xiao, Roberto Car, Rodney S. Ruoff, George C Schatz, Ted Belytschko

Research output: Contribution to journalArticle

313 Citations (Scopus)

Abstract

We present quantum mechanical calculations using density functional theory and semiempirical methods, and molecular mechanics (MM) calculations with a Tersoff-Brenner potential that explore the role of vacancy defects in the fracture of carbon nanotubes under axial tension. These methods show reasonable agreement, although the MM scheme systematically underestimates fracture strengths. One- and two-atom vacancy defects are observed to reduce failure stresses by as much as ∼26% and markedly reduce failure strains. Large holes - such as might be introduced via oxidative purification processes - greatly reduce strength, and this provides an explanation for the extant theoretical-experimental discrepancies.

Original languageEnglish
Pages (from-to)413-420
Number of pages8
JournalChemical Physics Letters
Volume390
Issue number4-6
DOIs
Publication statusPublished - Jun 1 2004

Fingerprint

Carbon Nanotubes
Molecular mechanics
Vacancies
carbon nanotubes
Atoms
Defects
defects
fracture strength
purification
Purification
Density functional theory
atoms
Fracture toughness
density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Mielke, S. L., Troya, D., Zhang, S., Li, J. L., Xiao, S., Car, R., ... Belytschko, T. (2004). The role of vacancy defects and holes in the fracture of carbon nanotubes. Chemical Physics Letters, 390(4-6), 413-420. https://doi.org/10.1016/j.cplett.2004.04.054

The role of vacancy defects and holes in the fracture of carbon nanotubes. / Mielke, Steven L.; Troya, Diego; Zhang, Sulin; Li, Je Luen; Xiao, Shaoping; Car, Roberto; Ruoff, Rodney S.; Schatz, George C; Belytschko, Ted.

In: Chemical Physics Letters, Vol. 390, No. 4-6, 01.06.2004, p. 413-420.

Research output: Contribution to journalArticle

Mielke, SL, Troya, D, Zhang, S, Li, JL, Xiao, S, Car, R, Ruoff, RS, Schatz, GC & Belytschko, T 2004, 'The role of vacancy defects and holes in the fracture of carbon nanotubes', Chemical Physics Letters, vol. 390, no. 4-6, pp. 413-420. https://doi.org/10.1016/j.cplett.2004.04.054
Mielke, Steven L. ; Troya, Diego ; Zhang, Sulin ; Li, Je Luen ; Xiao, Shaoping ; Car, Roberto ; Ruoff, Rodney S. ; Schatz, George C ; Belytschko, Ted. / The role of vacancy defects and holes in the fracture of carbon nanotubes. In: Chemical Physics Letters. 2004 ; Vol. 390, No. 4-6. pp. 413-420.
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