Effect of atom vacancies on elastic and electronic properties of transversely isotropic boron nitride nanotubes: A comprehensive computational study

Choyal, Vijay; Kundalwal, S. I.

doi:10.1016/j.commatsci.2018.10.013

Cited by 47 publications

(29 citation statements)

References 75 publications

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“…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. Moreover, the SW defect also showed the same degradation in transversely isotropic elastic modulus.…”

Section: Elastic Modulus Of Bnntmentioning

confidence: 99%

Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes

Yang

2023

Dalton Trans.

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Section: Elastic Modulus Of Bnntmentioning

confidence: 99%

Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes

Yang

2023

Dalton Trans.

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“…At present, the research on macroscope mechanical behavior such as compressive strength, shear strength, and so on, mainly studied limestone, sandstone, and other ores. − However, in the procession of separation and purification, the minerals need further crushing and grinding for monomeric dissociation (below the micron scale). Choyal et al , investigated the vacancy on the elastic coefficient and Young’s modulus and shear modulus of boron nitride nanotubes (BNNTs) and revealed the critical role played by vacancy defected BNNTs in determining the elastic properties and electronic properties of BNNTs. Kothari et al also indicated that vacancy defects are the main factor affecting the thermal conductivity of carbon nanotubes CNTs.…”

Section: Introductionmentioning

confidence: 99%

New Insight into Elastic Mechanical Properties and Anisotropies of Crystal Defect α-Quartz from DFT Calculation

Zhang,

Jiao,

Qin

et al. 2023

ACS Omega

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To reveal the cleavage mechanism of α-quartz in the grinding process of nonferrous metal ores, mechanical and charge properties of α-quartz crystals are investigated using the density functional theory. Based on the elastic constant matrix, the bulk and shear moduli were calculated before and after the α-quartz with oxygen atom defects. The results show that the ratios of bulk and shear moduli (B/G) were 0.87 and 0.95, respectively, which indicated that at the same stress level, it was easier to fracture without O-vacancy defects than with O-vacancy defects. The mapping surfaces indicated that the O-vacancy defect increased the bulk-, shear-, and Young's moduli, and Poisson ratio while decreasing the hardness. The anisotropy index (A L and A U ) was calculated which illustrated that the O-vacancy can result in an increased anisotropy; meanwhile, the bulk anisotropy index (A B ) increased strongly about two times. The anisotropy analysis shows the dominance crystal cleavage of the (011) plane in the shear stress and the dominance crystal cleavage of the (111) plane in the normal stress. The electron localization function α-quartz show that the O-vacancy defect can decrease the Si−Si length from 3.703 to 2.442 Å, which indicated that the O-vacancy formed the new covalent bonds between silicon atoms. Our work provided a systematic approach containing the mechanical, anisotropic, and electronic properties of mineral crystals to explain the cleavage behavior of crystals.

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“…The use of boron nitride nanotubes (BNNTs) to produce high performance, multifunctional polymer nanocomposites have been gaining more attention. − BNNTs consist of boron and nitrogen atoms in a hexagonal network, which are structurally close analogues of carbon nanotubes. Young’s modulus and tensile strength of individual BNNT are reported as high as 1.3 TPa and 33 GPa, , respectively, which depend on BNNTs’ chirality and purity . Compared to carbon nanotubes and graphene, BNNTs are more thermally and chemically stable, are transparent in the visible range, and have strong neutron absorption and piezoelectricity. ,, For BNNTs reinforced nanocomposites, the orientation and interfacial stress transfer of BNNTs are critical to understand the structure–performance relationship.…”

Section: Introductionmentioning

confidence: 99%

“…Young's modulus and tensile strength of individual BNNT are reported as high as 1.3 TPa and 33 GPa, 6,7 respectively, which depend on BNNTs' chirality and purity. 8 Compared to carbon nanotubes and graphene, BNNTs are more thermally and chemically stable, are transparent in the visible range, and have strong neutron absorption and piezoelectricity. 4,9,10 For BNNTs reinforced nanocomposites, the orientation and interfacial stress transfer of BNNTs are critical to understand the structure−performance relationship.…”

Section: ■ Introductionmentioning

confidence: 99%

Determining the Orientation and Interfacial Stress Transfer of Boron Nitride Nanotube Composite Fibers for Reinforced Polymeric Materials

Chang

Arias‐Monje

et al. 2019

ACS Appl. Nano Mater.

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Boron nitride nanotubes (BNNTs) are promising nanofillers in polymer nanocomposites due to their high strength and high modulus as well as thermal and chemical stability. In BNNTs nanocomposites, the orientation of BNNTs and interfacial stress transfer between BNNTs and the matrix determine the nanocomposite performance. In this study, Raman spectroscopy was used to measure the orientation of BNNTs and interfacial stress transfer of BNNTs in polyacrylonitrile (PAN) fibers. The orientation of BNNTs in the nanocomposite fibers could be tuned by postdrawing fibers, and fibers with higher draw ratios show higher BNNTs orientation. In addition, fibers with higher draw ratios show a higher Raman band shift rate than that of low draw ratio fibers, which indicates enhanced interfacial shear stress between the PAN matrix and BNNTs. This study shows that highly oriented BNNTs are critical to the mechanical properties of the BNNTs reinforced polymer nanocomposites.

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Effect of atom vacancies on elastic and electronic properties of transversely isotropic boron nitride nanotubes: A comprehensive computational study

Cited by 47 publications

References 75 publications

Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes

Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes

New Insight into Elastic Mechanical Properties and Anisotropies of Crystal Defect α-Quartz from DFT Calculation

Determining the Orientation and Interfacial Stress Transfer of Boron Nitride Nanotube Composite Fibers for Reinforced Polymeric Materials

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