The atomic-scale finite-element modelling of single-walled carbon nanotubes

2007 ◽  
Vol 221 (5) ◽  
pp. 613-617 ◽  
Author(s):  
H Ding ◽  
S-J Chen ◽  
K Cheng
Keyword(s):  
Carbon Nanotubes ◽  
Finite Element ◽  
Young’S Modulus ◽  
Wall Thickness ◽  
Young's Modulus ◽  
Single Walled Carbon Nanotubes ◽  
Atomic Scale ◽  
Single Walled Carbon ◽  
Beam Elements ◽  
Walled Carbon Nanotubes

In this paper, an atomic-scale finite-element (AFE) model is proposed for single-walled carbon nanotubes (SWCNTs), which are considered to behave like space-frame structures when subjected to loadings. To create the AFE models, three-dimensional beam elements are used to model the bonds between carbon atoms as loading-carrying elements, while the nodes are placed at the locations of carbon atoms to connect the loading-carrying elements. The material properties of beam elements can be determined by using a linkage between molecular and continuum mechanics. In order to evaluate the AFE model and its performance, the influence of tube wall thickness on Young's modulus of SWCNTs is investigated. It is found that the selection of wall thickness significantly affects the magnitude of the Young's modulus. For the values of wall thickness used in this study, the obtained values of Young's modulus agree well with the corresponding theoretical results. Furthermore, the results also illustrate that Young's modulus is inversely proportional to the wall thickness. The presented results demonstrate that the proposed AFE model can be used as a valuable tool for studying the mechanical behaviour of 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.

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