Torsional properties of hexagonal boron nitride nanotubes, carbon nanotubes and their hybrid structures: A molecular dynamics study

The torsional mechanical properties of hexagonal single-walled boron nitride nanotubes (SWBNNTs), single-walled carbon nanotubes (SWCNTs), and their hybrid structures (SWBN-CNTs) are investigated using molecular dynamics (MD) simulation. Two approaches - force approach and energy approach, are adopt...

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Bibliographic Details
Published inAIP advances Vol. 5; no. 10; pp. 107215 - 107215-12
Main Authors Xiong, Qi-lin, Tian, Xiao Geng
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 01.10.2015
AIP Publishing LLC
Subjects
BOND ANGLE
Boron nitride
BORON NITRIDES
CARBON NANOTUBES
CHEMICAL BONDS
COMPARATIVE EVALUATIONS
Computer simulation
COMPUTERIZED SIMULATION
Dependence
Dynamic mechanical properties
Dynamic structural analysis
HEXAGONAL CONFIGURATION
Hybrid structures
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Mechanical properties
Molecular dynamics
MOLECULAR DYNAMICS METHOD
NANOSCIENCE AND NANOTECHNOLOGY
Nanotubes
Shear modulus
SHEAR PROPERTIES
Single wall carbon nanotubes
Torque
Torsion
Twisting
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Summary:The torsional mechanical properties of hexagonal single-walled boron nitride nanotubes (SWBNNTs), single-walled carbon nanotubes (SWCNTs), and their hybrid structures (SWBN-CNTs) are investigated using molecular dynamics (MD) simulation. Two approaches - force approach and energy approach, are adopted to calculate the shear moduli of SWBNNTs and SWCNTs, the discrepancy between two approaches is analyzed. The results show that the shear moduli of single-walled nanotubes (SWNTs), including SWBNNTs and SWCNTs are dependent on the diameter, especially for armchair SWNTs. The armchair SWNTs show the better ability of resistance the twisting comparable to the zigzag SWNTs. The effects of diameter and length on the critical values of torque of SWNTs are obtained by comparing the torsional behaviors of SWNTs with different diameters and different lengths. It is observed that the MD results of the effect of diameter and length on the critical values of torque agrees well with the prediction of continuum shell model. The shear modulus of SWBN-CNT has a significant dependence on the percentages of SWCNT and the hybrid style has also an influence on shear modulus. The critical values of torque of SWBN-CNTs increase with the increase of the percentages of SWCNT. This phenomenon can be interpreted by the function relationship between the torque of different bonds (B-N-X, C-C-X, C-B-X, C-N-X) and the angles of bonds.
ISSN:2158-3226
2158-3226
DOI:10.1063/1.4934526