Dislocation onset and nearly axial glide in carbon nanotubes under torsion

D. B. Zhang; R. D. James; T. Dumitrič

doi:10.1063/1.3081627

Dislocation onset and nearly axial glide in carbon nanotubes under torsion

D. B. Zhang
, R. D. James
, T. Dumitrič

Aerospace Engineering and Mechanics

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

38 Scopus citations

Abstract

The torsional plastic response of single-walled carbon nanotubes is studied with tight-binding objective molecular dynamics. In contrast with plasticity under elongation and bending, a torsionally deformed carbon nanotube can slip along a nearly axial helical path, which introduces a distinct (+1,-1) change in wrapping indexes. The low energy realization occurs without loss in mass via nucleation of a 5-7-7-5 dislocation dipole, followed by glide of 5-7 kinks. The possibility of nearly axial glide is supported by the obtained dependence of the plasticity onset on chirality and handedness and by the presented calculations showing the energetic advantage of the slip path and of the initial glide steps.

Original language	English (US)
Article number	071101
Journal	Journal of Chemical Physics
Volume	130
Issue number	7
DOIs	https://doi.org/10.1063/1.3081627
State	Published - 2009

Bibliographical note

Funding Information:
Work supported by AFOSR (Computational Mathematics, Dr. Fariba Fahroo). D.-B.Z. and T.D. thank NSF CAREER (Grant No. CMMI-0747684) and Donors of the American Chemical Society Petroleum Research Fund for supporting this work. R.D.J. acknowledges support from AFOSR (GameChanger, Grant No. GRT00008581/RF60012388), NSF (Grant No. DMS-0757355), and DOE (Grant No. DE-FG02-05ER25706). Computations were carried out at the Minnesota Supercomputing Institute.

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title = "Dislocation onset and nearly axial glide in carbon nanotubes under torsion",

abstract = "The torsional plastic response of single-walled carbon nanotubes is studied with tight-binding objective molecular dynamics. In contrast with plasticity under elongation and bending, a torsionally deformed carbon nanotube can slip along a nearly axial helical path, which introduces a distinct (+1,-1) change in wrapping indexes. The low energy realization occurs without loss in mass via nucleation of a 5-7-7-5 dislocation dipole, followed by glide of 5-7 kinks. The possibility of nearly axial glide is supported by the obtained dependence of the plasticity onset on chirality and handedness and by the presented calculations showing the energetic advantage of the slip path and of the initial glide steps.",

author = "Zhang, \{D. B.\} and James, \{R. D.\} and T. Dumitri{\v c}",

note = "Funding Information: Work supported by AFOSR (Computational Mathematics, Dr. Fariba Fahroo). D.-B.Z. and T.D. thank NSF CAREER (Grant No. CMMI-0747684) and Donors of the American Chemical Society Petroleum Research Fund for supporting this work. R.D.J. acknowledges support from AFOSR (GameChanger, Grant No. GRT00008581/RF60012388), NSF (Grant No. DMS-0757355), and DOE (Grant No. DE-FG02-05ER25706). Computations were carried out at the Minnesota Supercomputing Institute.",

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doi = "10.1063/1.3081627",

language = "English (US)",

volume = "130",

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AU - Zhang, D. B.

AU - James, R. D.

AU - Dumitrič, T.

N1 - Funding Information: Work supported by AFOSR (Computational Mathematics, Dr. Fariba Fahroo). D.-B.Z. and T.D. thank NSF CAREER (Grant No. CMMI-0747684) and Donors of the American Chemical Society Petroleum Research Fund for supporting this work. R.D.J. acknowledges support from AFOSR (GameChanger, Grant No. GRT00008581/RF60012388), NSF (Grant No. DMS-0757355), and DOE (Grant No. DE-FG02-05ER25706). Computations were carried out at the Minnesota Supercomputing Institute.

PY - 2009

Y1 - 2009

N2 - The torsional plastic response of single-walled carbon nanotubes is studied with tight-binding objective molecular dynamics. In contrast with plasticity under elongation and bending, a torsionally deformed carbon nanotube can slip along a nearly axial helical path, which introduces a distinct (+1,-1) change in wrapping indexes. The low energy realization occurs without loss in mass via nucleation of a 5-7-7-5 dislocation dipole, followed by glide of 5-7 kinks. The possibility of nearly axial glide is supported by the obtained dependence of the plasticity onset on chirality and handedness and by the presented calculations showing the energetic advantage of the slip path and of the initial glide steps.

AB - The torsional plastic response of single-walled carbon nanotubes is studied with tight-binding objective molecular dynamics. In contrast with plasticity under elongation and bending, a torsionally deformed carbon nanotube can slip along a nearly axial helical path, which introduces a distinct (+1,-1) change in wrapping indexes. The low energy realization occurs without loss in mass via nucleation of a 5-7-7-5 dislocation dipole, followed by glide of 5-7 kinks. The possibility of nearly axial glide is supported by the obtained dependence of the plasticity onset on chirality and handedness and by the presented calculations showing the energetic advantage of the slip path and of the initial glide steps.

UR - https://www.scopus.com/pages/publications/60749107213

UR - https://www.scopus.com/pages/publications/60749107213#tab=citedBy

U2 - 10.1063/1.3081627

DO - 10.1063/1.3081627

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AN - SCOPUS:60749107213

SN - 0021-9606

VL - 130

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 7

M1 - 071101

ER -

Dislocation onset and nearly axial glide in carbon nanotubes under torsion

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