Abstract
We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 3419-3429 |
| Number of pages | 11 |
| Journal | Computer Methods in Applied Mechanics and Engineering |
| Volume | 193 |
| Issue number | 30-32 |
| DOIs | |
| State | Published - Jul 30 2004 |
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Keywords
- Carbon nanotube
- Defects
- Hybrid continuum/atomistic model
- Interatomic potential
ASJC Scopus subject areas
- Computational Mechanics
- Mechanics of Materials
- Mechanical Engineering
- Physics and Astronomy(all)
- Computer Science Applications
Cite this
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Defect nucleation in carbon nanotubes under tension and torsion : Stone-Wales transformation. / Jiang, H.; Feng, X. Q.; Huang, Y.; Hwang, K. C.; Wu, P. D.
In: Computer Methods in Applied Mechanics and Engineering, Vol. 193, No. 30-32, 30.07.2004, p. 3419-3429.Research output: Contribution to journal › Article
TY - JOUR
T1 - Defect nucleation in carbon nanotubes under tension and torsion
T2 - Stone-Wales transformation
AU - Jiang, H.
AU - Feng, X. Q.
AU - Huang, Y.
AU - Hwang, K. C.
AU - Wu, P. D.
PY - 2004/7/30
Y1 - 2004/7/30
N2 - We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.
AB - We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.
KW - Carbon nanotube
KW - Defects
KW - Hybrid continuum/atomistic model
KW - Interatomic potential
UR - http://www.scopus.com/inward/record.url?scp=2942718511&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=2942718511&partnerID=8YFLogxK
U2 - 10.1016/j.cma.2003.09.025
DO - 10.1016/j.cma.2003.09.025
M3 - Article
VL - 193
SP - 3419
EP - 3429
JO - Computer Methods in Applied Mechanics and Engineering
JF - Computer Methods in Applied Mechanics and Engineering
SN - 0374-2830
IS - 30-32
ER -