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.
N1 - Funding Information:
Y.H. acknowledges the support from NSF (grants 00-99909 and 01-03257 and NSF–CEMMS Center at UIUC), Alexander von Humboldt Foundation, Center for Advanced Study at the University of Illinois, Urbana-Champaign, the NCSA/UIUC Faculty Fellow Program, and NSFC. X.Q.F. and K.C.H. acknowledge the support from NSFC.
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
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U2 - 10.1016/j.cma.2003.09.025
DO - 10.1016/j.cma.2003.09.025
M3 - Article
AN - SCOPUS:2942718511
SN - 0045-7825
VL - 193
SP - 3419
EP - 3429
JO - Computer Methods in Applied Mechanics and Engineering
JF - Computer Methods in Applied Mechanics and Engineering
IS - 30-32
ER -