Molecular Dynamics Simulation of the Buckling Behavior of Boron Nitride Nanotubes under Uniaxial Compressive Loading

2010 ◽  
Vol 297-301 ◽  
pp. 984-989 ◽  
Author(s):  
S. Ebrahimi-Nejad ◽  
Ali Shokuhfar ◽  
A. Zare-Shahabadi
Keyword(s):  
Boron Nitride ◽  
Compressive Loading ◽  
Pair Potential ◽  
Md Simulations ◽  
Boron Nitride Nanotubes ◽  
Dynamics Simulation ◽  
Buckling Loads ◽  
Buckling Behavior ◽  
Bond Stretching ◽  
Different Diameters

Boron Nitride nanotubes (BNNTs) together with carbon nanotubes (CNTs) have attracted the wide attention of the scientific community and have been considered as promising materials due to their unique structural and physical properties. In this paper, the behavior of BNNTs of different diameters under compressive loading has been studied through molecular dynamic (MD) simulations. We have used a Lennard-Jones pair potential to characterize the interactions between non-bonded atoms and harmonic potentials for bond stretching and bond angle vibrations. Results of the MD simulations determine the critical buckling loads of the BNNTs of various diameters under uniaxial compression, and indicate that for the simulated BNNTs of length L = 6 nm, the critical buckling loads increase by increasing the nanotube diameters.

Molecular dynamics simulation of C60 encapsulated in boron nitride nanotubes

2004 ◽  
Vol 241 (8) ◽  
pp. 1783-1788 ◽  
Author(s):  
Won Ha Moon ◽  
Myung Sik Son ◽  
Jun Ha Lee ◽  
Ho Jung Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Dynamics Simulation

Electric Field Effects on Buckling Analysis of Boron–Nitride Nanotubes Using Surface Elasticity Theory

2020 ◽  
Vol 20 (12) ◽  
pp. 2050137
Author(s):  
Hamid Zeighampour ◽  
Yaghoub Tadi Beni ◽  
Yaser Kiani
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Electric Field ◽  
Critical Load ◽  
Elasticity Theory ◽  
Surface Elasticity ◽  
Boron Nitride Nanotubes ◽  
Dynamics Simulation ◽  
Applied Theory

In this paper, the axial buckling of boron nitride nanotubes (BNNTs) is investigated by considering the effects of surface and electric field. To achieve this purpose, the surface elasticity theory is exploited and the results are compared with the molecular dynamic simulation in order to validate the accuracy of the applied theory. In the molecular dynamics simulation, the potential between boron and nitride atoms is considered as Tersoff type. The Timoshenko beam theory is adopted to model BNNT. Moreover, two types of zigzag and armchair BNNTs are considered. In this study, the effects of surface, electric field, length, and thickness of BNNT on the critical buckling load are investigated. According to the results, the critical load of zigzag BNNT depends on the electric field. However, the electric field would not affect the critical load of the armchair BNNT. It should be noted that the surface residual tension and surface Lamé’s constants of BNNT have considerable impact on the critical load of BNNT. For lower values of electric field and smaller dimensions of BNNT, the critical load would be more dependent on the surface effect regarding the results. Furthermore, as an efficient non-classical continuum mechanic approach, the surface elasticity theory can fill the potential gap between the classical continuum mechanic and molecular dynamics simulation.

Molecular Dynamics Simulation of Molten Alkali Nitrates

2001 ◽  
Vol 56 (5) ◽  
pp. 337-341 ◽  
Author(s):  
G. Vöhringer ◽  
J. Richter
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Short Range ◽  
Spin Echo ◽  
Isotope Effects ◽  
Pair Potential ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Transport Effects

Abstract Molecular dynamics (MD) simulations have been performed for several pure alkali nitrate melts. Special attention was paid to the examination of the interaction potential: macroscopic quantities like pressure were calculated and compared with real values. To improve the results the commonly used potential for alkali nitrates (Coulomb pair potential and Born-type repulsion) has been extended by a short-range-attraction term to meet the real behaviour of the liquid. With these improved potentials, simulations of pure LiNO3, NaNO3, KNO3, and RbNO3 have been performed with special regard to the influence of size and mass of the cations on the transport effects to show analogies to isotope effects. The calculated self diffusion coefficients (SDC) have been compared to results obtained with the NMR spin echo method.

Mechanical Properties of Bamboo-like Boron Nitride Nanotubes by In Situ TEM and MD Simulations: Strengthening Effect of Interlocked Joint Interfaces

ACS Nano ◽  
2011 ◽  
Vol 5 (9) ◽  
pp. 7362-7368 ◽  
Author(s):  
Dai-Ming Tang ◽  
Cui-Lan Ren ◽  
Xianlong Wei ◽  
Ming-Sheng Wang ◽  
Chang Liu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Boron Nitride ◽  
Md Simulations ◽  
Boron Nitride Nanotubes ◽  
In Situ Tem ◽  
Strengthening Effect

In situ real-time study buckling behavior of boron nitride nanotubes with axial compression by TEM

2019 ◽  
Vol 30 (7) ◽  
pp. 1401-1404 ◽  
Author(s):  
Guoxin Chen ◽  
Huanming Lu ◽  
Junfeng Cui ◽  
Haitao Yu ◽  
Bo Wang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Real Time ◽  
Axial Compression ◽  
Boron Nitride Nanotubes ◽  
Time Study ◽  
Buckling Behavior

Molecular dynamics simulation of C60 encapsulated in boron nitride nanotubes

2004 ◽  
Vol 241 (8) ◽  
pp. 1777-1777
Author(s):  
Won Ha Moon ◽  
Myung Sik Son ◽  
Jun Ha Lee ◽  
Ho Jung Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Dynamics Simulation
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