Stone-Wales transformation: Precursor of fracture in carbon nanotubes

J. Song; H. Jiang; D. L. Shi; X. Q. Feng; Y. Huang; M. F. Yu; K. C. Hwang

doi:10.1016/j.ijmecsci.2006.03.019

Stone-Wales transformation: Precursor of fracture in carbon nanotubes

J. Song, H. Jiang, D. L. Shi, X. Q. Feng, Y. Huang^*, M. F. Yu, K. C. Hwang

^*Corresponding author for this work

Civil and Environmental Engineering

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

34 Scopus citations

Abstract

The fracture strain of carbon nanotubes (CNTs) obtained by molecular dynamics is about 30%, which is much higher than the experimental results (10-13%). The present study shows that this difference results mainly from defects in CNTs. As the tensile strain reaches a few percent, defects are nucleated in the form of Stone-Wales transformation (90° rotation of a bond). A bond in the vicinity of rotated bond breaks as the tensile strain reaches about 13%, which agrees well with the experimental results. Therefore, the Stone-Wales transformation is the precursor of CNT fracture.

Original language	English (US)
Pages (from-to)	1464-1470
Number of pages	7
Journal	International Journal of Mechanical Sciences
Volume	48
Issue number	12
DOIs	https://doi.org/10.1016/j.ijmecsci.2006.03.019
State	Published - Dec 2006

Funding

YH acknowledges the support from NSF (Grants 00-99909, 01-03257, and 03-28162 via the Nano-CEMMS Center at UIUC), Office of Naval Research (Grant N00014-01-1-0205, Program Manager Dr. Y.D.S. Rajapakse), and NSFC. KCH. and XQF acknowledge support from NSFC and the Ministry of Education, China.

Keywords

Bond breakage
Carbon nanotube
Fracture
Stone-Wales transformation

ASJC Scopus subject areas

Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Aerospace Engineering
Ocean Engineering
Applied Mathematics
General Materials Science
Civil and Structural Engineering

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10.1016/j.ijmecsci.2006.03.019

Cite this

@article{5615ed80fda249da9ded653b39b931ee,

title = "Stone-Wales transformation: Precursor of fracture in carbon nanotubes",

abstract = "The fracture strain of carbon nanotubes (CNTs) obtained by molecular dynamics is about 30%, which is much higher than the experimental results (10-13%). The present study shows that this difference results mainly from defects in CNTs. As the tensile strain reaches a few percent, defects are nucleated in the form of Stone-Wales transformation (90° rotation of a bond). A bond in the vicinity of rotated bond breaks as the tensile strain reaches about 13%, which agrees well with the experimental results. Therefore, the Stone-Wales transformation is the precursor of CNT fracture.",

keywords = "Bond breakage, Carbon nanotube, Fracture, Stone-Wales transformation",

author = "J. Song and H. Jiang and Shi, {D. L.} and Feng, {X. Q.} and Y. Huang and Yu, {M. F.} and Hwang, {K. C.}",

note = "Funding Information: YH acknowledges the support from NSF (Grants 00-99909, 01-03257, and 03-28162 via the Nano-CEMMS Center at UIUC), Office of Naval Research (Grant N00014-01-1-0205, Program Manager Dr. Y.D.S. Rajapakse), and NSFC. KCH. and XQF acknowledge support from NSFC and the Ministry of Education, China.",

year = "2006",

month = dec,

doi = "10.1016/j.ijmecsci.2006.03.019",

language = "English (US)",

volume = "48",

pages = "1464--1470",

journal = "International Journal of Mechanical Sciences",

issn = "0020-7403",

publisher = "Elsevier Ltd",

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}

TY - JOUR

T1 - Stone-Wales transformation

T2 - Precursor of fracture in carbon nanotubes

AU - Song, J.

AU - Jiang, H.

AU - Shi, D. L.

AU - Feng, X. Q.

AU - Huang, Y.

AU - Yu, M. F.

AU - Hwang, K. C.

N1 - Funding Information: YH acknowledges the support from NSF (Grants 00-99909, 01-03257, and 03-28162 via the Nano-CEMMS Center at UIUC), Office of Naval Research (Grant N00014-01-1-0205, Program Manager Dr. Y.D.S. Rajapakse), and NSFC. KCH. and XQF acknowledge support from NSFC and the Ministry of Education, China.

PY - 2006/12

Y1 - 2006/12

N2 - The fracture strain of carbon nanotubes (CNTs) obtained by molecular dynamics is about 30%, which is much higher than the experimental results (10-13%). The present study shows that this difference results mainly from defects in CNTs. As the tensile strain reaches a few percent, defects are nucleated in the form of Stone-Wales transformation (90° rotation of a bond). A bond in the vicinity of rotated bond breaks as the tensile strain reaches about 13%, which agrees well with the experimental results. Therefore, the Stone-Wales transformation is the precursor of CNT fracture.

AB - The fracture strain of carbon nanotubes (CNTs) obtained by molecular dynamics is about 30%, which is much higher than the experimental results (10-13%). The present study shows that this difference results mainly from defects in CNTs. As the tensile strain reaches a few percent, defects are nucleated in the form of Stone-Wales transformation (90° rotation of a bond). A bond in the vicinity of rotated bond breaks as the tensile strain reaches about 13%, which agrees well with the experimental results. Therefore, the Stone-Wales transformation is the precursor of CNT fracture.

KW - Bond breakage

KW - Carbon nanotube

KW - Fracture

KW - Stone-Wales transformation

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U2 - 10.1016/j.ijmecsci.2006.03.019

DO - 10.1016/j.ijmecsci.2006.03.019

M3 - Article

AN - SCOPUS:33749249181

SN - 0020-7403

VL - 48

SP - 1464

EP - 1470

JO - International Journal of Mechanical Sciences

JF - International Journal of Mechanical Sciences

IS - 12

ER -

Stone-Wales transformation: Precursor of fracture in carbon nanotubes

Abstract

Funding

Keywords

ASJC Scopus subject areas

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