nach oben

Acta Mechanica

Erschienen in:

04.07.2020 | Original Paper

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

verfasst von: Vijay Choyal, S. I. Kundalwal

Erschienen in: Acta Mechanica | Ausgabe 10/2020

Einloggen, um Zugang zu erhalten

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config

KI-gestützte Suche

Aus

Abstract

The transversely isotropic response of pristine as well as defective boron nitride nanotubes (BNNTs) containing Stone–Wales (SW) defects was comprehensively studied via molecular dynamic simulations with a three-body Tersoff force field. The elastic properties and the failure behavior of BNNTs were studied under the transversely isotropic loading conditions, namely uniaxial tension, twisting moment, in-plane shear and in-plane biaxial tension. The effect of chirality, diameter and SW defect density was taken into consideration. The failure mechanism of BNNTs under each loading condition was explained in detail. Our study reveals that the elastic moduli of zigzag BNNTs are higher than for armchair tubes and decrease as the diameter of the tube increases. The effect of SW defects is found to be higher on the elastic properties of smaller diameter BNNTs than for larger diameter tubes, regardless of chirality. The higher defect density reduces the axial Young’s modulus, shear, plane strain bulk and in-plane shear moduli by 11%, 18%, 9% and 7%, respectively. The SW defects affect the (1) longitudinal shear moduli of BNNTs more profoundly irrespective of chirality and (2) the mechanical behavior of zigzag BNNTs stronger compared to armchair ones. It is also found that the mechanical properties of BNNTs are functions of chirality and diameter, especially for small diameter tubes.

Vorheriger Artikel Sensitivity analysis of statistical energy analysis models based on interval perturbation approach

Nächster Artikel Well-posed nonlocal elasticity model for finite domains and its application to the mechanical behavior of nanorods

Rubio, A., Corkill, J.L., Cohen, M.L.: Theory of graphitic boron nitride nanotubes. Phys. Rev. B. 49, 5081–5084 (1994)

Chen, Y., Zou, J., Campbell, S.J., Caer, G.Le: Boron nitride nanotubes: pronounced resistance to oxidation. Appl. Phys. Lett. 84, 2430–2432 (2004)

Blase, X., Rubio, A., Louie, S.G., Cohen, M.L.: Stability and band gap constancy of boron nitride nanotubes. EPL 28, 335–340 (1994)

Choyal, V., Choyal, V.K., Kundalwal, S.I.: Effect of atom vacancies on elastic and electronic properties of transversely isotropic boron nitride nanotubes: a comprehensive computational study. Comput. Mater. Sci. 156, 332–345 (2019)

Verma, V., Jindal, V.K., Dharamvir, K.: Elastic moduli of a boron nitride nanotube. Nanotechnology 18, 435711 (2007)

Mortazavi, B., Rémond, Y.: Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations. Phys. E Low Dimens. Syst. Nanostruct. 44, 1846–1852 (2012)

Alian, A.R., Kundalwal, S.I., Meguid, S.A.: Multiscale modeling of carbon nanotube epoxy composites. Polymer (Guildf) 70, 149–160 (2015)

Qi, J., Qian, X., Qi, L., Feng, J., Shi, D., Li, J.: Strain-engineering of band gaps in piezoelectric boron nitride nanoribbons. Nano Lett. 12, 1224–1228 (2012)

Zobelli, A., Ewels, C.P., Gloter, A., Seifert, G., Stephan, O., Csillag, S., Colliex, C.: Defective structure of BN nanotubes: from single vacancies to dislocation lines. Nano Lett. 6, 1955–1960 (2006)

10.

Dumitrica, T., Yakobson, B.I.: Rate theory of yield in boron nitride nanotubes. Phys. Rev. B Condens. Matter Mater. Phys. 72, 1–5 (2005)

11.

Schmidt, T.M., Baierle, R.J., Piquini, P., Fazzio, A.: Theoretical study of native defects in BN nanotubes. Phys. Rev. B 67, 1–4 (2003)

12.

Song, J., Jiang, H., Wu, J., Huang, Y., Hwang, K.C.: Stone–Wales transformation in boron nitride nanotubes. Scr. Mater. 57, 571–574 (2007)

13.

Tian, Y., Xu, B., Yu, D., Ma, Y., Wang, Y., Jiang, Y., Hu, W., Tang, C., Gao, Y., Luo, K., Zhao, Z., Wang, L.M., Wen, B., He, J., Liu, Z.: Ultrahard nanotwinned cubic boron nitride. Nature 493, 385–388 (2013)

14.

Huang, Q., Yu, D., Xu, B., Hu, W., Ma, Y., Wang, Y., Zhao, Z., Wen, B., He, J., Liu, Z., Tian, Y.: Nanotwinned diamond with unprecedented hardness and stability. Nature 510, 250–253 (2014)

15.

Kundalwal, S.I., Meguid, S.A., Weng, G.J.: Strain gradient polarization in graphene. Carbon N. Y. 117, 462–472 (2017)

16.

Parvaneh, V., Shariati, M.: Effect of defects and loading on prediction of Young’s modulus of SWCNTs. Acta Mech. 216, 281–289 (2011)MATH

17.

Kundalwal, S.I., Choyal, V.: Transversely isotropic elastic properties of carbon nanotubes containing vacancy defects using MD. Acta Mech. 229, 2571–2584 (2018)

18.

Kothari, R., Kundalwal, S.I., Sahu, S.K.: Transversely isotropic thermal properties of carbon nanotubes containing vacancies. Acta Mech. 229, 2787–2800 (2018)

19.

Lu, K., Lu, L., Suresh, S.: Strengthening materials by engineering coherent internal boundaries at the nanoscale. Science (2009). https://doi.org/10.1126/science.1159610CrossRef

20.

Song, X., Hu, J., Zeng, H.: Two-dimensional semiconductors: recent progress and future perspectives. J. Mater. Chem. C 1, 2952–2969 (2013)

21.

Wu, X., Yang, J., Hou, J.G., Zhu, Q.: Defects-enhanced dissociation of \(\text{ H}_{2}\) on boron nitride nanotubes. J. Chem. Phys. 124, 0–5 (2006)

22.

Li, Y., Zhou, Z., Golberg, D., Bando, Y., Rague, P.Von: Stone–Wales defects in single-walled boron nitride nanotubes : formation energies, electronic structures, and reactivity. J. Phys. Chem. C 112, 1365–1370 (2008)

23.

Lehtinen, O., Dumur, E., Kotakoski, J., Krasheninnikov, A.V., Nordlund, K., Keinonen, J.: Production of defects in hexagonal boron nitride monolayer under ion irradiation. Nucl. Instrum. Methods Phys. Res. Sect. B Beam Interact. Mater. Atoms 269, 1327–1331 (2011)

24.

Griebel, M., Hamaekers, J., Heber, F.: A molecular dynamics study on the impact of defects and functionalization on the Young modulus of boron-nitride nanotubes. Comput. Mater. Sci. 45, 1097–1103 (2009)

25.

Ebrahimi-Nejad, S., Shokuhfar, A., Hosseini-Sadegh, A., Zare-Shahabadi, A.: Effects of structural defects on the compressive buckling of boron nitride nanotubes. Phys. E Low Dimens. Syst. Nanostruct. 48, 53–60 (2013)

26.

Sarma, J.V.N., Group, M., Chowdhury, R., Jayaganthan, R., Scarpa, F.: Atomistic studies on tensile mechanics of BN nanotubes in the presence of defects. Int J Nanosci 13, 1–9 (2014)

27.

Anoop Krishnan, N.M., Ghosh, D.: Defect induced plasticity and failure mechanism of boron nitride nanotubes under tension. J. Appl. Phys. 116, 044313 (2014)

28.

Roohi, H., Jahantab, M., Yakta, M.: Effect of the Stone–Wales (SW) defect on the response of BNNT to axial tension and compression: a quantum chemical study. Struct. Chem. 26, 11–22 (2015)

29.

Zeighampour, H., Tadi Beni, Y.: Buckling analysis of boron nitride nanotube with and without defect using molecular dynamic simulation. Mol. Simul. 46, 1–10 (2019)

30.

Aliofkhazraei, M., Ali, N., Milne, W.I., William, I., Ozkan, C.S., Mitura, S., Gervasoni, J.L.: Graphene Science Handbook. Mechanical and Chemical Properties, vol. 297. CRC Press, Boca Raton (2016)

31.

Azevedo, S., Rosas, A., MacHado, M., Kaschny, J.R., Chacham, H.: Effects of deformation on the electronic properties of B-C-N nanotubes. J. Solid State Chem. 197, 254–260 (2013)

32.

Kudin, K.N., Scuseria, G.E., Yakobson, B.I.: BN, and C nanoshell elasticity from ab initio computations. Phys. Rev. B Condens. Matter Mater. Phys. 64, 1–10 (2001)

33.

Bettinger, H.F., Dumitrică, T., Scuseria, G.E., Yakobson, B.I.: Mechanically induced defects and strength of BN nanotubes. Phys. Rev. B Condens. Matter Mater. Phys. 65, 1–4 (2002)

34.

Song, J., Wu, J., Huang, Y., Hwang, K.C.: Continuum modeling of boron nitride nanotubes. Nanotechnology 19, 445705 (2008)

35.

Ansari, R., Mirnezhad, M., Sahmani, S.: Prediction of chirality- and size-dependent elastic properties of single-walled boron nitride nanotubes based on an accurate molecular mechanics model. Superlattices Microstruct. 80, 196–205 (2015)

36.

Li, C., Chou, T.-W.: Static and dynamic properties of single-walled boron nitride nanotubes. J. Nanosci. Nanotechnol. 6, 54–60 (2006)

37.

Santosh, M., Maiti, P., Sood, A.K.: Elastic properties of boron nitride nanotubes and their comparison with carbon nanotubes. J. Nanosci. Nanotechnol. 9, 5425–5430 (2009)

38.

Choyal, V., Choyal, V.K., Kundalwal, S.I.: Transversely isotropic elastic properties of vacancy defected boron nitride nanotubes using molecular dynamics simulations. In: 2018 IEEE 13th Nanotechnology Materials and Devices Conference, pp. 1–4 (2018)

39.

Li, L., Chen, Y., Stachurski, Z.H.: Progress in natural science: materials international boron nitride nanotube reinforced polyurethane composites. Prog. Nat. Sci. Mater. Int. 23, 170–173 (2013)

40.

Trivedi, S., Sharma, S.C., Harsha, S.P.: Evaluations of young’ s modulus of boron nitride nanotube reinforced nano-composites. Procedia Mater. Sci. 6, 1899–1905 (2014)

41.

Gao, C., Feng, P., Peng, S., Shuai, C.: Carbon nanotubes, graphene and boron nitride nanotubes reinforced bioactive ceramics for bone repair. Acta Biomater. 61, 1–20 (2017)

42.

Zhang, J., Peng, X.: Superior interfacial mechanical properties of boron nitride-carbon nanotube reinforced nanocomposites: a molecular dynamics study. Mater. Chem. Phys. 198, 250–257 (2017)

43.

Cong, Z., Lee, S.: Study of mechanical behavior of BNNT-reinforced aluminum composites using molecular dynamics simulations. Compos. Struct. 194, 80–86 (2018)

44.

Plimpton, S.J.: Computational Limits of Classical Molecular Dynamics Simulations 1 Introduction 2 Parallel MD. LAMMPS, Sandia Natl. Lab, pp. 1–8 (1995)

45.

Tersoff, J.: New empirical approach for the structure and energy of covalent systems. Phys. Rev. B. 37, 6991–7000 (1988)

46.

Kinaci, A., Haskins, J.B., Sevik, C., ÇagIn, T.: Thermal conductivity of BN-C nanostructures. Phys. Rev. B Condens. Matter Mater. Phys. 86, 1–8 (2012)

47.

Bian, L., Gao, M.: Nanomechanics model for properties of carbon nanotubes. Acta Mech. 229, 4521–4538 (2018)MathSciNet

48.

Shen, L., Li, J.: Transversely isotropic elastic properties of single-walled carbon nanotubes. Phys. Rev. B. 69, 045414 (2004)

49.

Wernik, J.M., Meguid, S.A.: Atomistic-based continuum modeling of the nonlinear behavior of carbon nanotubes. Acta Mech. 212, 167–179 (2010)MATH

50.

Dewapriya, M.A.N., Rajapakse, R.K.N.D.: Molecular dynamics simulations and continuum modeling of temperature and strain rate dependent fracture strength of graphene with vacancy defects. J. Appl. Mech. Trans. ASME 81, 1–9 (2014)

51.

Moon, W.H., Hwang, H.J.: Theoretical study of defects of BN nanotubes: a molecular-mechanics study. Phys. E Low Dimens. Syst. Nanostruct. 28, 419–422 (2005)

52.

Azadi, S., Moradian, R., Shafaee, A.M.: The effect of Stone–Wales defect orientations on the electronic properties of single-walled carbon nanotubes. Comput. Mater. Sci. 49, 699–703 (2010)

53.

Xiao, J.R., Gama, B.A., Gillespie, J.W.: An analytical molecular structural mechanics model for the mechanical properties of carbon nanotubes. Int. J. Solids Struct. 42, 3075–3092 (2005)MATH

54.

Genoese, A., Genoese, A., Salerno, G.: On the nanoscale behaviour of single-wall C, BN and SiC nanotubes. Acta Mech. 230, 1105–1128 (2019)MathSciNetMATH

55.

Kundalwal, S.I.: Review on micromechanics of nano- and micro-fiber reinforced composites. Polym. Compos. 39, 4243–4274 (2017)

56.

Wang, H., Ding, N., Zhao, X., Wu, C.L.: Defective boron nitride nanotubes: mechanical properties, electronic structures and failure behaviors. J. Phys. D Appl. Phys. 51, 125303 (2018)

57.

Nguyen, D.T.: The size effect in mechanics properties of boron nitride nanotube under tension. Vietnam J. Sci. Technol. 55, 475–483 (2017)

Titel: Effect of Stone–Wales defects on the mechanical behavior of boron nitride nanotubes
verfasst von: Vijay Choyal
S. I. Kundalwal
Publikationsdatum: 04.07.2020
Verlag: Springer Vienna
Erschienen in: Acta Mechanica / Ausgabe 10/2020
Print ISSN: 0001-5970
Elektronische ISSN: 1619-6937
DOI: https://doi.org/10.1007/s00707-020-02748-x

Premium Partner

Marktübersichten

Die im Laufe eines Jahres in der „adhäsion“ veröffentlichten Marktübersichten helfen Anwendern verschiedenster Branchen, sich einen gezielten Überblick über Lieferantenangebote zu verschaffen.

Zur Marktübersicht

Springer Professional

Abstract

Bitte loggen Sie sich ein, um Zugang zu Ihrer Lizenz zu erhalten.

Weitere Artikel der Ausgabe 10/2020

Analysis of a thermoelastic Timoshenko beam model

Mechanical design and energy absorption analysis of spherical honeycomb core for soft-landing device buffer shell

Vibrational analysis of Love waves in a viscoelastic composite multilayered structure

Vibration energy flow analysis of periodic nanoplate structures under thermal load using fourth-order strain gradient theory

Effect of the gradient on the deflection of functionally graded microcantilever beams with surface stress

An atomistic-based finite element progressive fracture model for silicene nanosheets

Premium Partner

Marktübersichten