Estimation of the Young’s modulus of single-walled carbon nanotubes under electric field using tight-binding method

2013 ◽  
Vol 59 ◽  
pp. 178-186 ◽  
Author(s):  
M.R. Roknabadi ◽  
F. Koohjani ◽  
N. Shahtahmasbi ◽  
M. Modarresi ◽  
M. Ghodrati
Keyword(s):  
Carbon Nanotubes ◽  
Electric Field ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Tight Binding ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Tight Binding Method ◽  
Walled Carbon Nanotubes

Single-walled carbon nanotubes functionalized by a series of dichlorocarbenes: DFT study

2016 ◽  
Vol 30 (08) ◽  
pp. 1650118 ◽  
Author(s):  
Igor K. Petrushenko ◽  
Konstantin B. Petrushenko
Keyword(s):  
Carbon Nanotubes ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Young's Modulus ◽  
Strong Dependence ◽  
Single Walled Carbon Nanotubes ◽  
Binding Energies ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

The structural and elastic properties of neutral and ionized dichlorocarbene (CCl2) functionalized single-walled carbon nanotubes (SWCNTs) were studied using density functional theory (DFT). The Young’s modulus of ionized pristine SWCNTs is found to decrease in comparison to that of neutral models. The interesting effect of increase in Young’s modulus values of ionized functionalized SWCNTs is observed. We ascribe this feature to the concurrent processes of the bond elongation on ionization and the local deformation on cycloaddition. The strong dependence of the elasticity modulus on the number of addends is also observed. However, the CCl2-attached SWCNTs in their neutral and ionized forms remain strong enough to be suitable for the reinforcement of composites. In contrast to the elastic properties, the binding energies do not change significantly, irrespective of CCl2 coverage.

Evaluation of Mechanical Properties of Single-Walled Carbon Nanotubes

2011 ◽  
Vol 694 ◽  
pp. 12-16 ◽  
Author(s):  
Shiuh Chuan Her ◽  
Shou Jan Liu
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Young’S Modulus ◽  
Ultimate Strength ◽  
Young's Modulus ◽  
Single Walled Carbon Nanotubes ◽  
Frame Structure ◽  
Fe Model ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

A micromechanical finite element model incorporated with molecular mechanics is employed to determine the mechanical properties of single-walled carbon nanotubes (SWCNT). The SWCNT is modelled as a space-frame structure. The bonds between the carbon atoms are simulated as beam members to carry the loads, while the carbon atoms are the joints of the members. The modified Morse potential is adopted to characterize the non-linear behavior of C-C bonds. In this work, the mechanical properties of SWCNT such as the Young’s modulus, ultimate strength and strain are investigated. To verify the proposed FE model and evaluate its performance, the effects of diameter and chirality on the mechanical properties of SWCNT are presented. It is found that both the Young’s modulus and ultimate strength of SWCNT increase monotonically with the increase of diameter. The Young’s modulus of armchair is larger than that of zigzag SWCNTs. These results are in good agreement with the existing numerical and experimental results.

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