Mechanics of defects in carbon nanotubes

Atomistic and multiscale simulations

Sulin Zhang, Steven L. Mielke, Roopam Khare, Diego Troya, Rodney S. Ruoff, George C Schatz, Ted Belytschko

Research output: Contribution to journalArticle

233 Citations (Scopus)

Abstract

Molecular mechanics (MM) calculations together with coupling methods bridging MM and finite crystal elasticity are employed to simulate the fracture of defected carbon nanotubes (CNTs) and to compare with the available experimental results. The modified second generation Brenner potential (MTB-G2) is adopted in the calculations. Our MM calculations show fair agreement with quantum mechanical (QM) benchmarks, and indicate that one- and two-atom vacancies reduce the fracture strength of CNTs by 20%-33% (whereas the QM calculations predict 14%-27%), but these fracture strengths are still much higher than the experimental data. We then demonstrate that this experimental and theoretical discrepancy can be attributed to the presence of large-scale defects, such as those that may arise from oxidative purification processes. Simulations on multiwalled CNTs and tubes twisted prior to tensile loading show negligible effects on the fracture strength, which indicates that these are not the causes of low experimental values. The effects of chirality and tube diameter on fracture strengths are also investigated.

Original languageEnglish
Article number115403
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number11
DOIs
Publication statusPublished - Mar 15 2005

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Carbon Nanotubes
fracture strength
Molecular mechanics
Fracture toughness
Carbon nanotubes
Mechanics
carbon nanotubes
Defects
defects
simulation
tubes
Atoms
Multiwalled carbon nanotubes (MWCN)
Chirality
chirality
purification
Vacancies
Purification
atoms
Elasticity

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Mechanics of defects in carbon nanotubes : Atomistic and multiscale simulations. / Zhang, Sulin; Mielke, Steven L.; Khare, Roopam; Troya, Diego; Ruoff, Rodney S.; Schatz, George C; Belytschko, Ted.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 71, No. 11, 115403, 15.03.2005.

Research output: Contribution to journalArticle

Zhang, Sulin ; Mielke, Steven L. ; Khare, Roopam ; Troya, Diego ; Ruoff, Rodney S. ; Schatz, George C ; Belytschko, Ted. / Mechanics of defects in carbon nanotubes : Atomistic and multiscale simulations. In: Physical Review B - Condensed Matter and Materials Physics. 2005 ; Vol. 71, No. 11.
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