Defect nucleation in carbon nanotubes under tension and torsion: Stone-Wales transformation

H. Jiang; X. Q. Feng; Y. Huang; K. C. Hwang; P. D. Wu

doi:10.1016/j.cma.2003.09.025

Defect nucleation in carbon nanotubes under tension and torsion: Stone-Wales transformation

H. Jiang, X. Q. Feng, Y. Huang^*, K. C. Hwang, P. D. Wu

^*Corresponding author for this work

Civil and Environmental Engineering

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

69 Scopus citations

Abstract

We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.

Original language	English (US)
Pages (from-to)	3419-3429
Number of pages	11
Journal	Computer Methods in Applied Mechanics and Engineering
Volume	193
Issue number	30-32
DOIs	https://doi.org/10.1016/j.cma.2003.09.025
State	Published - Jul 30 2004

Keywords

Carbon nanotube
Defects
Hybrid continuum/atomistic model
Interatomic potential

ASJC Scopus subject areas

Computational Mechanics
Mechanics of Materials
Mechanical Engineering
Physics and Astronomy(all)
Computer Science Applications

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title = "Defect nucleation in carbon nanotubes under tension and torsion: Stone-Wales transformation",

abstract = "We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.",

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T2 - Stone-Wales transformation

AU - Jiang, H.

AU - Feng, X. Q.

AU - Huang, Y.

AU - Hwang, K. C.

AU - Wu, P. D.

PY - 2004/7/30

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N2 - We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.

AB - We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.

KW - Carbon nanotube

KW - Defects

KW - Hybrid continuum/atomistic model

KW - Interatomic potential

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