TY - JOUR
T1 - Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials
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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U2 - 10.1016/j.cplett.2003.10.068
DO - 10.1016/j.cplett.2003.10.068
M3 - Article
AN - SCOPUS:0344851679
VL - 382
SP - 133
EP - 141
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -