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Title: 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 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 functionmore » relationship between the torque of different bonds (B-N-X, C-C-X, C-B-X, C-N-X) and the angles of bonds.« less
Authors:
 [1] ;  [2] ;  [3]
  1. Department of Mechanics, Huazhong University of Science & Technology, 1037 Luoyu Road, Wuhan 430074 (China)
  2. (China)
  3. State Key Laboratory for Mechanical Structure Strength and Vibration, Xi’an Jiaotong University, Xi’an 710049 (China)
Publication Date:
OSTI Identifier:
22492153
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 10; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; BOND ANGLE; BORON NITRIDES; CARBON NANOTUBES; CHEMICAL BONDS; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; HEXAGONAL CONFIGURATION; MOLECULAR DYNAMICS METHOD; SHEAR PROPERTIES