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

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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 (US)
Pages (from-to)413-420
Number of pages8
JournalChemical Physics Letters
Volume390
Issue number4-6
DOIs
StatePublished - Jun 1 2004

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Mielke, S. L., Troya, D., Zhang, S., Li, J. L., Xiao, S., Car, R., Ruoff, R. S., Schatz, G. C., & 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