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

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

Research output: Contribution to journalArticlepeer-review

91 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 languageEnglish (US)
Pages (from-to)133-141
Number of pages9
JournalChemical Physics Letters
Volume382
Issue number1-2
DOIs
StatePublished - 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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