scholarly journals Finite Element approach for Density Functional Theory calculations on locally refined meshes

2007 ◽  
Author(s):  
J Fattebert ◽  
R Hornung ◽  
A Wissink
Keyword(s):  
Density Functional Theory ◽  
Finite Element ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Finite Element Approach ◽  
Refined Meshes ◽  
Element Approach ◽  
Locally Refined Meshes

scholarly journals Mechanical Properties of Group Iv Single-walled Nanotubes: A Finite Element Approach Based on the Density Functional Theory

2021 ◽  
Author(s):  
Mohammad Dastmard ◽  
Reza Ansari ◽  
Saeed Rouhi
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Finite Element ◽  
Density Functional ◽  
Element Model ◽  
Group Iv ◽  
Functional Theory ◽  
Finite Element Approach ◽  
The Density Functional Theory ◽  
Element Approach

Abstract In this article, the density functional theory is applied to investigate the mechanical properties of single-walled nanotubes of group IV of periodic table including 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 the molecular and structural mechanics, a finite element approach is proposed for modeling the 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 18.15 GPa respectively, using the density functional theory. Also, the finite element approach gives the values as 1090, 154.67, 85.2 and 82.6 GPa respectively. It is shown that the finite element model can predict the results of the density functional theory with a good accuracy.

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