Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature

Deguchi, Hirotoshi; Yamaguchi, Yasutaka; Hirahara, Kaori; Nakayama, Yoshikazu

doi:https://doi.org/10.1016/j.cplett.2011.01.023

Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature

Deguchi, Hirotoshi; Yamaguchi, Yasutaka; Hirahara, Kaori et al.

Chemical Physics Letters, 2011, 503(4-6), 272-276

Number of Access:413（2025-08-14 02:10 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/82370

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Title	Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature
Creator	CreatorName Deguchi, Hirotoshi
	NRID 1000030346192 1000030346192 ORCID 0000-0002-8000-8437 0000-0002-8000-8437 researchmap permalink yasutaka_yamaguchi yasutaka_yamaguchi Scopus Author ID 15849815900 15849815900 CreatorName Yamaguchi, Yasutaka
	NRID 1000040422795 1000040422795 ORCID 0000-0002-7776-4493 0000-0002-7776-4493 researchmap permalink hiraharakaori hiraharakaori Scopus Author ID 7006699924 7006699924 CreatorName Hirahara, Kaori
	NRID 1000020128771 1000020128771 CreatorName Nakayama, Yoshikazu
Description	Hirotoshi Deguchi, Yasutaka Yamaguchi, Kaori Hirahara, Yoshikazu Nakayama. Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature. Chemical Physics Letters, Volume 503, Issues 4–6, 2011, Pages 272-276, https://doi.org/10.1016/j.cplett.2011.01.023.
Abstract	Molecular dynamics simulations were carried out on the ductile behavior of single-walled carbon nanotubes (SWNTs) under tensile stress by moving both ends at constant velocity at high temperature. The (10,10) armchair-SWNT resulted in plastic elongation through the sequential Stone-Wales (S-W) transformation, and the chirality changed keeping the two indices equal by alternately taking two dislocation directions with Burgers vectors b→=(1,0) and (0,1) instead of choosing only one of them toward zigzag-chirality with one index equal to zero. The comparison in the activation and formation energies for the two directions revealed that the torsional strain induced by the preceding S-W sequence was the main cause of this alternating choice.
Publisher	Elsevier B.V.
Source Title	Chemical Physics Letters
Volume (Issue)	503(4-6)
Page	272-276
Date of Issued	2011-02-17
Language	English
Handle URL	https://hdl.handle.net/11094/82370
PISSN	00092614
NCID	AA00602122
Relation.isVersionOf	DOI (Publisher Version) https://doi.org/10.1016/j.cplett.2011.01.023
Access Rights	open access
CopyRight	© 2011 Elsevier B.V. This manuscript version is made available under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
oaire:version	Accepted Manuscript
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
DCMI Type	Text
DCTERMS.bibliographicCitation	Chemical Physics Letters. 2011, 503(4-6), p. 272-276
DC.title	Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature
DC.creator	Deguchi, Hirotoshi
	Yamaguchi, Yasutaka
	Hirahara, Kaori
	Nakayama, Yoshikazu
DC.publisher	Elsevier B.V.
DC.language' scheme='DCTERMS.RFC1766	English
DC.type' scheme='DCTERMS.DCMIType	Text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2011-02-17
DC.identifier	https://doi.org/10.1016/j.cplett.2011.01.023
DC.description	Hirotoshi Deguchi, Yasutaka Yamaguchi, Kaori Hirahara, Yoshikazu Nakayama. Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature. Chemical Physics Letters, Volume 503, Issues 4–6, 2011, Pages 272-276, https://doi.org/10.1016/j.cplett.2011.01.023.
DCTERMS.abstract	Molecular dynamics simulations were carried out on the ductile behavior of single-walled carbon nanotubes (SWNTs) under tensile stress by moving both ends at constant velocity at high temperature. The (10,10) armchair-SWNT resulted in plastic elongation through the sequential Stone-Wales (S-W) transformation, and the chirality changed keeping the two indices equal by alternately taking two dislocation directions with Burgers vectors b→=(1,0) and (0,1) instead of choosing only one of them toward zigzag-chirality with one index equal to zero. The comparison in the activation and formation energies for the two directions revealed that the torsional strain induced by the preceding S-W sequence was the main cause of this alternating choice.
DC.rights	© 2011 Elsevier B.V. This manuscript version is made available under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
DC.format	82370
citation_title	Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature
citation_author	Deguchi, Hirotoshi
	Yamaguchi, Yasutaka
	Hirahara, Kaori
	Nakayama, Yoshikazu
citation_publisher	Elsevier B.V.
citation_language	English
citation_date	2011-02-17
citation_journal_title	Chemical Physics Letters
citation_volume	503
citation_issue	4-6
citation_firstpage	272
citation_lastpage	276
citation_doi	https://doi.org/10.1016/j.cplett.2011.01.023
citation_public_url	https://hdl.handle.net/11094/82370

Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature

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