Effect of Stone–Wales defects on the mechanical behavior of boron nitride nanotubes

Choyal, Vijay; Kundalwal, S. I.

doi:10.1007/s00707-020-02748-x

Cited by 23 publications

(12 citation statements)

References 50 publications

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“…The CVFF, Airebo, and Tersoff potentials have been successfully and widely used for the evaluation of mechanical properties of NR polymer, [ 34 ] CNTs, [ 35 ] and BNNTs. [ 36 ] The non‐bonded interactions between CNT, BNNT and NR matrices were represented by Coulomb and vdW interactions, which were calculated, respectively, by using the Ewald method and 12‐6 Lennard‐Jones (LJ) potential with a cutoff distance of 1.25 nm. In addition, the Lorentz‐Berthelot mixing rules were used for calculating the LJ parameters, which were described as

ε_{ij} = \sqrt{ε_{ii} ε_{jj}}

and

σ_{ij} = (σ_{ii} + σ_{jj}) / 2

.…”

Section: Simulation Methods and Modelsmentioning

confidence: 99%

A comparative study on the interfacial characteristics and tensile behaviors of natural rubber composites reinforced by carbon and boron nitride nanotubes

2022

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The reinforcing effect of carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) on the interfacial characteristics and tensile behaviors of natural rubber (NR) composites were comparatively investigated using molecular dynamics simulations. A pull‐out simulation was performed to study the interfacial characteristics between CNTs, BNNTs and NR matrices. The results showed that increases of about 56.63% and 90.14% in the interfacial frictional force and interfacial shear strength were obtained for the composites by the incorporation of BNNTs than those by the incorporation of CNTs. A uniaxial tensile process was fulfilled by using the constant true strain rate method to study the mechanical properties of the NR composites reinforced by CNTs and BNNTs. The results indicated that significant increases of 22.34% and 26.59% in the Young's modulus, 4.34% and 19.28% in the yield stress, and 11.07% and 8.01% in the tensile strength were respectively achieved by the incorporation of CNTs and BNNTs as reinforcements. To deeply reveal the deformation mechanisms of the NR composites, the mean square displacement and root‐mean‐square radius of gyration of the NR chains, the fractional free volume in the NR composites, and the interfacial interaction energy were calculated and discussed accordingly.

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ε_{ij} = \sqrt{ε_{ii} ε_{jj}}

and

σ_{ij} = (σ_{ii} + σ_{jj}) / 2

.…”

Section: Simulation Methods and Modelsmentioning

confidence: 99%

A comparative study on the interfacial characteristics and tensile behaviors of natural rubber composites reinforced by carbon and boron nitride nanotubes

2022

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“…In this study carried out in this paper, armchair and zigzag CNTs and BNNTs with varying diameters were considered to predict and compare the mechanical properties of nanotubes. Figure 3 and choyal et al [24] [25] under tension. The obtained elastic properties of CNTs and BNNTs such as Ultimate strength, failure strain and buckling strain are listed in table 1.…”

Section: Resultsmentioning

confidence: 76%

Molecular Dynamics Simulation of Carbon and Boron Nitride nanotubes: Tensile and Compressive Behavior

Bedi

Sharma

et al. 2022

IOP Conf. Ser.: Mater. Sci. Eng.

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In this paper, the mechanical properties of Carbon nanotubes (CNTs) and Boron Nitride nanotubes (BNNTs) are studied systematically by using molecular dynamics simulations. CNTs are considered semi-metallic, whereas the BNNTs, of the large band gap, are considered to be insulators, regarding the difference in the electrical properties of CNTs and BNNTs; comparing the mechanical properties of both nanotubes offers great scientific significance for their prospective applications. The simulations were carried out with the help of a Large-scale atomic/molecular massively parallel simulator (LAMMPS) and were based on the Airebo and Tersoffs force fields for C-C interaction in CNTs and B-N interaction in BNNTs, respectively. Failure behavior of armchair and zigzag CNTs and BNNTs under tensile and compressive loading has been predicted and observed that for both the nanotubes the armchair nanotubes showed higher tensile and compressive strength as compared to zigzag nanotubes. The maximum tensile and compressive strength for CNTs is 205 GPa and 35.62 GPa respectively and for BNNTs are 159 GPa and 24.81 GPa respectively. CNTs are identified as axially stronger and stiffer than BNNTs for the same diameter under identical loading conditions.

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“…Similar to the CNTs, BNNTs have transversely isotropic elastic stiffness. 30,53,72 Therefore, the other elastic constants such as transverse Young's modulus, in-plane shear modulus, major Poisson's ratio, longitudinal shear modulus can also be affected by the existing SW defects in BNNTs. According to the previous study on the MD simulation of vacancy defected BNNTs, 72 all the transversely isotropic elastic constants and failure strength of BNNTs are readily affected by the vacancy defects.…”

Section: Elastic Modulus Of Bnntmentioning

confidence: 99%

“…Moreover, the SW defect also showed the same degradation in transversely isotropic elastic modulus. 30 For instance, only two SW defects created in a (17,0) and 70 Å…”

Section: Elastic Modulus Of Bnntmentioning

confidence: 99%

“…For a (10,0) BNNT, the formation energy of the SW defect is approximately 5.5 eV. 18 The SW defect degrades the elasticity of BNNTs and h-BNs 28,29 and the degradation in elasticity and failure strength by the SW defect under the transverse loading condition becomes pronounced as the size of BNNTs decreases; 30 therefore, it should be avoided in BNNT or h-BNs synthesis. However, as in CNTs, the SW defect also has some positive aspects.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes

Yang

2023

Dalton Trans.

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Effect of Stone–Wales defects on the mechanical behavior of boron nitride nanotubes

Cited by 23 publications

References 50 publications

A comparative study on the interfacial characteristics and tensile behaviors of natural rubber composites reinforced by carbon and boron nitride nanotubes

A comparative study on the interfacial characteristics and tensile behaviors of natural rubber composites reinforced by carbon and boron nitride nanotubes

Molecular Dynamics Simulation of Carbon and Boron Nitride nanotubes: Tensile and Compressive Behavior

Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes

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