scholarly journals Effects of Wavenumber and Chirality on the Axial Compressive Behavior of Wavy Carbon Nanotubes: A Molecular Mechanics Study

2014 ◽  
Vol 2014 ◽  
pp. 1-7
Author(s):  
Masaki Kawachi ◽  
Yusuke Kinoshita ◽  
Nobutada Ohno
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Mechanics ◽  
Bond Order ◽  
Compressive Behavior ◽  
Buckling Mode ◽  
Long Wavelength ◽  
Bond Order Potential ◽  
Multiple Stone

The effects of wavenumber and chirality on the axial compressive behavior and properties of wavy carbon nanotubes (CNTs) with multiple Stone-Wales defects are investigated using molecular mechanics simulations with the adaptive intermolecular reactive empirical bond-order potential. The wavy CNTs are assumed to be point-symmetric with respect to their axial centers. It is found that the wavy CNT models, respectively, exhibit a buckling point and long wavelength buckling mode regardless of the wavenumbers and chiralities examined. It is also found that the wavy CNTs have nearly the same buckling stresses as their pristine straight counterparts.

BUCKLING BEHAVIOR OF SHORT MULTI-WALLED CARBON NANOTUBES UNDER AXIAL COMPRESSION LOADS

2012 ◽  
Vol 12 (06) ◽  
pp. 1250045 ◽  
Author(s):  
A. H. KORAYEM ◽  
W. H. DUAN ◽  
X. L. ZHAO ◽  
C. M. WANG
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Mechanics ◽  
Axial Compression ◽  
Single Walled Carbon Nanotubes ◽  
Buckling Mode ◽  
Chiral Angle ◽  
Single Walled Carbon ◽  
Buckling Behavior ◽  
Multi Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes

We investigate the buckling behaviors of short multi-walled carbon nanotubes (MWCNTs) under axial compression by using molecular mechanics (MM) simulations. The effects of the number of walls, length and chiral angle of MWCNTs on the buckling behaviors are examined. The results show that the buckling behaviors of short MWCNTs are rather different from single walled carbon nanotubes (SWCNTs) and slender MWCNTs. Moreover, it is observed that the buckling strains of short MWCNTs vary inversely proportional to the number of nanotube walls. For slender MWCNTs, the buckling strains fluctuate as the number of walls increase. It increases for beam-like buckling mode, decreases for shell-like buckling mode and is approximately constant for the shell-beam-like buckling mode. The increase in the length of MWCNT has also led to a significant decrease of the buckling strain for short MWCNTs. However, chirality does not have a significant effect on the buckling strain of MWCNTs nor alter the buckling mode of short MWCNTs.

scholarly journals Studies of fullerenes and carbon nanotubes by an extended bond order potential

1999 ◽  
Vol 10 (3) ◽  
pp. 263-268 ◽  
Author(s):  
Jianwei Che ◽  
Tahir Çagin ◽  
William A Goddard
Keyword(s):  
Carbon Nanotubes ◽  
Bond Order ◽  
Bond Order Potential

Axial buckling and compressive behavior of nickel-encapsulated multiwalled carbon nanotubes

2007 ◽  
Vol 76 (1) ◽  
Author(s):  
Abha Misra ◽  
Pawan K. Tyagi ◽  
Padmnabh Rai ◽  
Dipti Ranjan Mahopatra ◽  
Jay Ghatak ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Multiwalled Carbon Nanotubes ◽  
Compressive Behavior ◽  
Multiwalled Carbon ◽  
Axial Buckling

The largest angle generalization of the rotating bond order potential: Three different atom reactions

1998 ◽  
Vol 108 (10) ◽  
pp. 3886-3896 ◽  
Author(s):  
A. Laganà ◽  
G. Ochoa de Aspuru ◽  
E. Garcia
Keyword(s):  
Bond Order ◽  
Bond Order Potential

Modeling of metal–oxide semiconductor: Analytical bond-order potential for cupric oxide

2014 ◽  
Vol 23 (4) ◽  
pp. 047103
Author(s):  
Kun Li ◽  
Wen Yang ◽  
Ji-Lin Wei ◽  
Shi-Wen Du ◽  
Yong-Tang Li
Keyword(s):  
Metal Oxide ◽  
Bond Order ◽  
Cupric Oxide ◽  
Metal Oxide Semiconductor ◽  
Oxide Semiconductor ◽  
Bond Order Potential

STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOTUBES

2000 ◽  
Vol 11 (01) ◽  
pp. 175-182 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Molecular Mechanics ◽  
Density Of States ◽  
Linear Dependence ◽  
The Other ◽  
Tube Length ◽  
Single Wall Carbon Nanotubes ◽  
Tube Size ◽  
Structural And Electronic Properties

The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Hückel, and AM1–RHF semiempirical molecular orbital methods. It has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a converging characteristics with respect to the number of hexagons forming the tube.

scholarly journals Analytical interatomic bond-order potential for simulations of oxygen defects in iron

2019 ◽  
Vol 31 (21) ◽  
pp. 215401
Author(s):  
J Byggmästar ◽  
M Nagel ◽  
K Albe ◽  
K O E Henriksson ◽  
K Nordlund
Keyword(s):  
Bond Order ◽  
Interatomic Bond ◽  
Oxygen Defects ◽  
Bond Order Potential
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