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 language | English |
|---|---|
| Pages (from-to) | 413-420 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 390 |
| Issue number | 4-6 |
| DOIs | |
| Publication status | Published - Jun 1 2004 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
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 journal › Article
}
TY - JOUR
T1 - The role of vacancy defects and holes in the fracture of carbon nanotubes
AU - Mielke, Steven L.
AU - Troya, Diego
AU - Zhang, Sulin
AU - Li, Je Luen
AU - Xiao, Shaoping
AU - Car, Roberto
AU - Ruoff, Rodney S.
AU - Schatz, George C
AU - Belytschko, Ted
PY - 2004/6/1
Y1 - 2004/6/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=2442428458&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=2442428458&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2004.04.054
DO - 10.1016/j.cplett.2004.04.054
M3 - Article
VL - 390
SP - 413
EP - 420
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -