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

doi:10.1016/j.cplett.2004.04.054

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

369 Scopus citations

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 (US)
Pages (from-to)	413-420
Number of pages	8
Journal	Chemical Physics Letters
Volume	390
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.04.054
State	Published - Jun 1 2004

Bibliographical note

Funding Information:
We thank Andrew Rinzler for helpful discussions. We gratefully acknowledge the grant support from the NASA University Research, Engineering and Technology Institute on Bio Inspired Materials (BIMat) under award No. NCC-1-02037. R.S.R. appreciates additional support from the NSF Grant No. 0200797 (Ken Chong and Oscar Dillon, program managers) and the Office of Naval Research Grant (No. N000140210870).

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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.",

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

note = "Funding Information: We thank Andrew Rinzler for helpful discussions. We gratefully acknowledge the grant support from the NASA University Research, Engineering and Technology Institute on Bio Inspired Materials (BIMat) under award No. NCC-1-02037. R.S.R. appreciates additional support from the NSF Grant No. 0200797 (Ken Chong and Oscar Dillon, program managers) and the Office of Naval Research Grant (No. N000140210870).",

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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

N1 - Funding Information: We thank Andrew Rinzler for helpful discussions. We gratefully acknowledge the grant support from the NASA University Research, Engineering and Technology Institute on Bio Inspired Materials (BIMat) under award No. NCC-1-02037. R.S.R. appreciates additional support from the NSF Grant No. 0200797 (Ken Chong and Oscar Dillon, program managers) and the Office of Naval Research Grant (No. N000140210870).

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.

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JO - Chemical Physics Letters

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

Abstract

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