A density-functional-theory-based finite element model to study the mechanical properties of zigzag phosphorene nanotubes

2017 ◽  
Vol 88 ◽  
pp. 272-278 ◽  
Author(s):  
R. Ansari ◽  
A. Shahnazari ◽  
S. Rouhi
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Finite Element ◽  
Finite Element Model ◽  
Density Functional ◽  
Element Model ◽  
Functional Theory

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.

First-principles study of phase stability, electronic and mechanical properties of plutonium sub-oxides

2019 ◽  
Vol 21 (30) ◽  
pp. 16818-16829 ◽  
Author(s):  
P. S. Ghosh ◽  
A. Arya
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Phase Stability ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study ◽  
Hubbard Parameter ◽  
Formation Energies

Formation energies of PuO2, α-Pu2O3 and sub-oxides PuO2−x (0.0 < x < 0.5) are determined using density functional theory employing generalised gradient approximation corrected with an effective Hubbard parameter.

Sign in / Sign up

Export Citation Format

Share Document