Molecular dynamics study of mechanical properties and fracture behavior of carbon and silicon carbide nanotubes under chemical adsorption of atoms

2021 ◽  
pp. 108764
Author(s):  
M. Eghbalian ◽  
R. Ansari ◽  
S. Haghighi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Fracture Behavior ◽  
Chemical Adsorption ◽  
Silicon Carbide Nanotubes

A molecular dynamics study of the effect of the substrate on the thermodynamic properties of bound Pt–Cu bimetallic nanoclusters

2016 ◽  
Vol 18 (31) ◽  
pp. 21730-21736 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Amir Nasser Shamkhali ◽  
Mohsen Abbaspour ◽  
Sirous Salemi ◽  
Zeinab Attaran
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Thermodynamic Properties ◽  
Dynamics Simulation ◽  
Single Walled Carbon ◽  
Bimetallic Nanoclusters ◽  
Silicon Carbide Nanotubes

In this work confinement of the Pt708Cu707 bimetallic nanocluster in single-walled carbon, boron nitride, and silicon carbide nanotubes was investigated using molecular dynamics simulation.

MECHANICAL PROPERTIES OF CHIRAL SILICON CARBIDE NANOTUBES UNDER HYDROGEN ADSORPTION: A MOLECULAR MECHANICS APPROACH

NANO ◽  
2014 ◽  
Vol 09 (04) ◽  
pp. 1450043 ◽  
Author(s):  
R. ANSARI ◽  
M. MIRNEZHAD ◽  
H. ROUHI
Keyword(s):  
Mechanical Properties ◽  
Silicon Carbide ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Stable State ◽  
Future Research ◽  
Hydrogen Atoms ◽  
Hydrogenated Silicon ◽  
Silicon Carbide Nanotubes

This paper investigates the mechanical properties of hydrogenated silicon carbide nanotubes ( H - SiCNTs ) using a molecular mechanics model in conjunction with the density functional theory (DFT). Analytical expressions presented in this study can be employed for nanotubes with different chiralities. Four different positions of adsorptions are considered in this paper and it is shown that the most stable state happens when hydrogen atoms are adsorbed on silicon and carbon atoms at the two opposite sides of hexagonal phase of silicon carbide. This paper will contribute to future research on similar studies of H - SiCNTs in the specific area as the force constants used in the molecular mechanics models regarding the hydrogen adsorption are proposed. Also, the mechanical properties and atomic structure of hydrogenated silicon carbide ( H - SiC ) sheet for different states of adsorption are determined using the DFT. The results for bending stiffness of H - SiC sheets indicate the isotropic behavior of these materials.

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