Abstract
In this article, the density functional theory is applied to characterize the mechanical properties of single-walled nanotubes of group IV of the periodic table. These materials include carbon nanotube, silicon nanotube, germanium nanotube, and stanene nanotube. (10,10) armchair nanotube is selected for the investigation. By establishing a link between potential energy expressions in molecular and structural mechanics, a finite element approach is proposed for modeling nanotubes. In the proposed model, the nanotubes are considered as an assemblage of beam elements. Young's modulus of the nanotubes is computed by the proposed finite element model. Young's modulus of carbon, silicon, germanium, and tin nanotubes are obtained as 1029, 159.82, 83.23, and 83.15GPa, respectively, using the density functional theory. Also, the finite element approach gives the values as 1090, 154.67, 85.2, and 82.6GPa, respectively. It is shown that the finite element model can predict the results of the density functional theory with good accuracy.
Highlights
The discovery of carbon nanotubes led to a breakthrough in science and technology [1]
Setoodeh et al [31] investigated the mechanical properties of Silicon-Germanium nanotubes by molecular dynamics (MD) method
The elastic modulus of beam elements are obtained by linking the potential energies in the molecular mechanics and structural mechanics
Summary
The discovery of carbon nanotubes led to a breakthrough in science and technology [1]. Tuan Hung et al [18] used DFT method to obtain mechanical strength of SWNTs with the diameters in the range of 0.3–0.8 nm Their calculations showed that for the large SWNTs, Young’s modulus does not depend on the CNT diameter and chirality. Verma et al [30] calculated cohesive energy, Young’s and shear moduli and Poisson’s ratio for SiNT with various diameters and chiralities They obtained Young’s modulus of SiNT is in range of 100-200Gpa. Setoodeh et al [31] investigated the mechanical properties of Silicon-Germanium nanotubes by MD method.
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