Fullerene nanotubes yield to tension in two basic ways. At high temperature (or in the long time limit) a single bond rotation creates a dislocation-dipole favored thermodynamically under large stress. However, at low temperature (or limited time range) this process remains prohibitively slow until further increase of tension causes direct bond-breaking and brittle crack nucleation. This instability proceeds through the formation of a distinct series of virtual defects that only exist at larger tension and correspond to a set of shallow energy minima. The quantum mechanical computations of the intermediate atomic structures and charge density distributions clearly indicate a certain number of broken bonds.
REFERENCES
1.
R. L. B.
Selinger
, Z.-G.
Wang
, and W.
Gelbart
, J. Chem. Phys.
95
, 9128
(1991
);R. L. B.
Selinger
, Z.-G.
Wang
, W.
Gelbart
, and A.
Ben-Shaul
, Phys. Rev. A
43
, 4396
(1991
).2.
Z.-G.
Wang
, U.
Landman
, R. L. B.
Selinger
, and W. M.
Gelbart
, Phys. Rev. B
44
, 378
(1991
).3.
Carbon Nanotubes, edited by M. S. Dresselhaus, G. Dresselhaus, and Ph. Avouris, Topics Appl. Phys. (Springer Verlag, Berlin, 2001), Vol. 80.
4.
H. D.
Wagner
, O.
Lourie
, Y.
Feldman
, and R.
Tenne
, Appl. Phys. Lett.
72
, 188
(1998
).5.
M. F.
Yu
, B. I.
Yakobson
, and R. S.
Ruoff
, J. Phys. Chem. B
104
, 8764
(2000
).6.
M. F.
Yu
, O.
Lourie
, M. J.
Deyer
, K.
Moloni
, T. F.
Kelly
, and R. S.
Ruoff
, Science (Washington, DC, U.S.)
287
, 637
(2000
);M. F.
Yu
, B. S.
Files
, S.
Arepalli
, and R. S.
Ruoff
, Phys. Rev. Lett.
84
, 5552
(2000
).7.
B.
Vigolo
, A.
Penicaud
, C.
Coulon
, C.
Sauder
, R.
Pailler
, C.
Journet
, P.
Bernier
, and P.
Poulin
, Science (Washington, DC, U.S.)
290
, 1331
(2000
);H. W.
Zhu
, C. L.
Xu
, D. H.
Wu
, B. Q.
Wei
, R.
Vajtai
, and P. M.
Ajayan
, Science (Washington, DC, U.S.)
296
, 884
(2002
);8.
B. G.
Demczyk
, Y. M.
Wang
, J.
Cumings
, M.
Hetman
, W.
Han
, A.
Zettl
, and R. O.
Ritchie
, Mater. Sci. Eng., A
334
, 173
(2002
);D.
Bozovic
, M.
Bockrath
, J. H.
Hafner
, C. M.
Lieber
, H.
Park
, and M.
Tinkham
, Phys. Rev. B
67
, 033407
(2003
).9.
S.
Iijima
, C.
Brabec
, A.
Maiti
, and J.
Bernholc
, J. Chem. Phys.
104
, 2089
(1996
).10.
E.
Hernández
, C.
Goze
, P.
Bernier
, and A.
Rubio
, Phys. Rev. Lett.
80
, 4502
(1998
).11.
12.
M. B.
Nardelli
, B. I.
Yakobson
, and J.
Bernholc
, Phys. Rev. B
57
, R4277
(1998
);M. B.
Nardelli
, B. I.
Yakobson
, and J.
Bernholc
, Phys. Rev. Lett.
81
, 4656
(1998
).13.
P.
Zhang
, P. E.
Lammert
, and V. H.
Crespi
, Phys. Rev. Lett.
81
, 5346
(1998
).14.
15.
D.
Srivastava
, M.
Menon
, and K.
Cho
, Phys. Rev. Lett.
83
, 2973
(1999
).16.
17.
E.
Kaxiras
and K. C.
Pandey
, Phys. Rev. Lett.
61
, 2693
(1988
).18.
B. R.
Eggen
, M. I.
Heggie
, G.
Jungnickel
, C. D.
Latham
, R.
Jones
, and P. R.
Briddon
, Science (Washington, DC, U.S.)
272
, 87
(1996
).19.
Ge. G.
Samsonidze
, G. G.
Samsonidze
, and B. I.
Yakobson
, Phys. Rev. Lett.
88
, 065501
(2002
).20.
21.
For the propagating cracks in silicon, trapped states have been simulated earlier, and notably require quantum description of atomistic bonding, see
J. C. H.
Spence
, Y. M.
Huang
, and O.
Sankey
, Acta Metall. Mater.
47
, 2815
(1993
);22.
23.
J. M. Frisch et al., GAUSSIAN 98, Revision A11.2, Gaussian, Inc., Pittsburgh, PA, 2001.
24.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).25.
The dilatation for states is less than 0.5% which ensures that the present results obtained within the constant-length condition hold also if the constant-stress condition would be employed.
26.
T. Dumitrică, M. Hua, H. F. Bettinger, and B. I. Yakobson. (unpublished).
27.
G.
Zhou
, W.
Duan
, and B.
Gu
, Phys. Rev. Lett.
87
, 095504
(2001
).28.
J.
Liu
, A. G.
Rinzler
, and H.
Dai
et al., Science (Washington, DC, U.S.)
280
, 1253
(1998
).
This content is only available via PDF.
© 2003 American Institute of Physics.
2003
American Institute of Physics
You do not currently have access to this content.