An Atomic-scale Finite Element Method for Single-Walled Carbon Nanotubes

Author(s):  
M. Morandi Cecchi ◽  
V. Rispoli ◽  
M. Venturin
Author(s):  
H Ding ◽  
S-J Chen ◽  
K Cheng

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.


2019 ◽  
Vol 69 (2) ◽  
pp. 7-14
Author(s):  
Bocko Jozef ◽  
Lengvarský Pavol ◽  
Pástor Miroslav

AbstractThe paper deals with estimation of material properties of single-walled carbon nanotubes (SWCNTs). The SWCNTs are simulated as frames, where carbon atoms are replaced by nodes and interatomic interactions are replaced by beams. The tension and torsion loading is applied on SWCNTs for determining the elastic modulus, Poisson’s ratio, shear modulus and membrane stiffness of SWCNTs. The simulations for obtaining elongations and torsion angles of SWCNTs are accomplished by the finite element method.


2012 ◽  
Vol 21 ◽  
pp. 159-164 ◽  
Author(s):  
Ali Ghavamian ◽  
Andreas Öchsner

Two configurations of perfect single walled carbon nanotubes (armchair and zigzag) were simulated based on the finite element method. Then, three most likely defects (Si-doping, carbon vacancy and perturbation) were introduced to the models to represent defective forms of single walled carbon nanotubes (SWCNTs). Finally, the vibrational properties of perfect and defective carbon nanotubes were evaluated and compared. The results showed that SWCNTs have a natural frequency with a rather high value between 18.69 and 24.01 GHz. In the consideration of the natural frequency of the defective SWCNTs, it was also observed that the existence of any type of defects or irregularities leads to a lower value of natural frequency and vibrational stability. Simple mathematical relations which express the change in natural frequency versus the percentage of the defect were also presented. This can be very useful to realistically estimate the influence of defects of different amounts on the vibrational behavior of carbon nanotubes.


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