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 journalArticlepeer-review

362 Scopus citations


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 (US)
Pages (from-to)413-420
Number of pages8
JournalChemical Physics Letters
Issue number4-6
StatePublished - Jun 1 2004

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


Dive into the research topics of 'The role of vacancy defects and holes in the fracture of carbon nanotubes'. Together they form a unique fingerprint.

Cite this