Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials

Diego Troya; Steven L. Mielke; George C. Schatz

doi:10.1016/j.cplett.2003.10.068

Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials

Diego Troya
, Steven L. Mielke
, George C. Schatz

Chemistry (Twin Cities)

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

102 Scopus citations

Abstract

We present quantum mechanical (QM) studies of carbon nanotube (CNT) fracture using two different semiempirical methods. One proposed mechanism for CNT fracture - based mainly on studies with empirical potentials - involves an aggregation of Stone-Wales defects followed by a ring-opening step whereby a bond between two 5-membered rings is severed. We have performed QM studies which instead predict that this bond is a particularly strong one, and that the failing bonds lie within the pentagons. We also explore why empirical bond-order potentials (in particular, a potential of Brenner and coworkers) predict qualitatively different fracture mechanisms than quantum mechanical calculations do.

Original language	English (US)
Pages (from-to)	133-141
Number of pages	9
Journal	Chemical Physics Letters
Volume	382
Issue number	1-2
DOIs	https://doi.org/10.1016/j.cplett.2003.10.068
State	Published - Nov 28 2003

Bibliographical note

Funding Information:
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.

Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.

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title = "Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials",

abstract = "We present quantum mechanical (QM) studies of carbon nanotube (CNT) fracture using two different semiempirical methods. One proposed mechanism for CNT fracture - based mainly on studies with empirical potentials - involves an aggregation of Stone-Wales defects followed by a ring-opening step whereby a bond between two 5-membered rings is severed. We have performed QM studies which instead predict that this bond is a particularly strong one, and that the failing bonds lie within the pentagons. We also explore why empirical bond-order potentials (in particular, a potential of Brenner and coworkers) predict qualitatively different fracture mechanisms than quantum mechanical calculations do.",

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note = "Funding Information: 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. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.",

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AU - Troya, Diego

AU - Mielke, Steven L.

AU - Schatz, George C.

N1 - Funding Information: 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. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.

PY - 2003/11/28

Y1 - 2003/11/28

N2 - We present quantum mechanical (QM) studies of carbon nanotube (CNT) fracture using two different semiempirical methods. One proposed mechanism for CNT fracture - based mainly on studies with empirical potentials - involves an aggregation of Stone-Wales defects followed by a ring-opening step whereby a bond between two 5-membered rings is severed. We have performed QM studies which instead predict that this bond is a particularly strong one, and that the failing bonds lie within the pentagons. We also explore why empirical bond-order potentials (in particular, a potential of Brenner and coworkers) predict qualitatively different fracture mechanisms than quantum mechanical calculations do.

AB - We present quantum mechanical (QM) studies of carbon nanotube (CNT) fracture using two different semiempirical methods. One proposed mechanism for CNT fracture - based mainly on studies with empirical potentials - involves an aggregation of Stone-Wales defects followed by a ring-opening step whereby a bond between two 5-membered rings is severed. We have performed QM studies which instead predict that this bond is a particularly strong one, and that the failing bonds lie within the pentagons. We also explore why empirical bond-order potentials (in particular, a potential of Brenner and coworkers) predict qualitatively different fracture mechanisms than quantum mechanical calculations do.

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Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials

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