Comparative Stability Analysis of Boron Nitride Nanotube using MD Simulation and Nonlocal Elasticity Theory

Abstract

Boron Nitride Nanotube (BNNT) is a promising nano sized structure with superior electrical, physical, and mechanical properties comparing to Carbon nanotube. Higher Young’s modulus, oxidation resistance, hardness, corrosion resistance, durability in high temperature, piezoelectric and pyroelectric characteristics are some featured characteristics of BNNT. In this paper the critical buckling load of Boron Nitride Nanotube is investigated. Two different method is used. First Eringen’s nonlocal elasticity theory is employed to obtain size-dependent critical buckling loads. Then, LAMMPS software is used to simulate molecular dynamics and obtain critical buckling loads. Zigzag (5,5) BNNT with 400 atoms is examined into MD simulation analyzes.

Keywords

• BNNT
• Nonlocal Elasticity Theory
• LAMMPS
• MD Simulation.

References

1. Iijima, S., Helical microtubules of graphitic carbon. Nature, 354(6348), 56, 1991.
2. Demir, C., Mercan, K., Numanoglu, H.M., Civalek, O., Bending Response of Nanobeams Resting on Elastic Foundation. Journal of Applied and Computational Mechanics, 4(2), 105-114, 2018.
3. Mercan, K., Civalek, O., DSC method for buckling analysis of boron nitride nanotube (BNNT) surrounded by an elastic matrix. Composite Structures, 143, 300-309, 2016.
4. Mercan, K., Civalek, Ö., Buckling analysis of Silicon carbide nanotubes (SiCNTs) with surface effect and nonlocal elasticity using the method of HDQ. Composites Part B: Engineering, 114, 34-45, 2017.
5. Numanoglu, H.M., Mercan, K., Civalek, O., Finite element model and size-dependent stability analysis of boron nitride and silicon carbide nanowires/nanotubes. Scientia Iranica, 26(4), 2079-2099, 2019.
6. Ferreira, T.H., Faria, J.A.Q.A., Gonzalez, I.J., Outon, L.E.F., Macedo, W.A.A., Gomes, D.A., Sousa, E.M.B., BNNT/Fe3O4 System as an Efficient Tool for Magnetohyperthermia Therapy. Journal of Nanoscience and Nanotechnology, 18(10), 6746-6755, 2018.
7. Khaleghian, M., Azarakhshi, F., Quantum Mechanical Investigation of Geometrical Structure and Dynamic Behavior of h-BNNT (9,9-5) and h-AlNNT (9,9-5)Single-Walled Nanotubes: NBO Analysis. Letters in Organic Chemistry, 16(9), 705-717, 2019.
8. Vedaei, S.S., Nadimi, E., Gas sensing properties of CNT-BNNT-CNT nanostructures: A first principles study. Applied Surface Science, 470, 933-942, 2019.

9. Ashraf, M.A., Liu, Z., Najafi, M., DFT Study of CN Oxidation (CN+1/2O(2) -> OCN) on the Surfaces of Chromium-Doped Nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0)). Russian Journal of Physical Chemistry B, 14(2), 217-221, 2020.
10. Li, Y., Chen, P.J., Zhang, C., Peng, J., Gao, F., Liu, H., Molecular dynamics simulation on the buckling of single-layer MoS2 sheet with defects under uniaxial compression. Computational Materials Science, 162, 116-123, 2019.
11. Yang, B., Li, M.D., Wang, J.Y., Zhang, J.C., Liao, D.M., Yue, Y.N., Critical fracture properties of puckered and buckled arsenenes by molecular dynamics simulations. Physical Chemistry Chemical Physics, 21(23), 12372-12379, 2019.
12. Jiang, S.P., Wu, H.L., Kou, L.Z., Tang, C., Wang, C.Y., Chen, C.F., Buckling of blue phosphorus nanotubes under axial compression: Insights from molecular dynamics simulations. Journal of Applied Physics, 127(1), 2020.
13. Ajori, S., Boroushak, S.H., Hassani, R., Ansari, R., A molecular dynamics study on the buckling behavior of x-graphyne based single- and multi-walled nanotubes. Computational Materials Science, 191, 2021.
14. Zhang, J., Zhou, J.L., Buckling of boron nanotubes under axial compression: Insights from molecular mechanics and continuum mechanics. Physica E-Low-Dimensional Systems & Nanostructures, 127, 2021.
15. Mercan, K., Emsen, E., Civalek, O., Effect of silicon dioxide substrate on buckling behavior of Zinc Oxide nanotubes via size-dependent continuum theories. Composite Structures, 218, 130-141, 2019.
16. Arefi, M., Firouzeh, S., Bidgoli, E.M.R., Civalek, O., Analysis of porous micro -plates reinforced with FG-GNPs based on Reddy plate theory. Composite Structures, 247, 2020.
17. Dastjerdi, S., Akgoz, B., Civalek, O., On the effect of viscoelasticity on behavior of gyroscopes. International Journal of Engineering Science, 149, 2020.
18. Yayli, M.Ö., Torsional vibration analysis of nanorods with elastic torsional restraints using non-local elasticity theory. Micro & Nano Letters, 13(5), 595-599, 2018.
19. Yayli, M.O., Cercevik, A.E., Axial vibration analysis of cracked nanorods with arbitrary boundary conditions. Journal of Vibroengineering, 17(6), 2907-2921, 2015.
20. Civalek, O., Uzun, B., Yayli, M.O., Stability analysis of nanobeams placed in electromagnetic field using a finite element method. Arabian Journal of Geosciences, 13(21), 2020.
21. Uzun, B., Yaylı, M.Ö., Nonlocal vibration analysis of Ti-6Al-4V/ZrO2 functionally graded nanobeam on elastic matrix. Arabian Journal of Geosciences, 13(4), 155, 2020.
22. Uzun, B., Yayli, M.O., Deliktas, B., Free vibration of FG nanobeam using a finite-element method. Micro & Nano Letters, 15(1), 35-40, 2020.
23. Mercan, K., Numanoglu, H.M., Akgoz, B., Demir, C., Civalek, O., Higher-order continuum theories for buckling response of silicon carbide nanowires (SiCNWs) on elastic matrix. Archive of Applied Mechanics, 87(11), 1797-1814, 2017.
24. Civalek, Ö., Kiracioglu, O., Free vibration analysis of Timoshenko beams by DSC method. International Journal for Numerical Methods in Biomedical Engineering, 26(12), 1890-1898, 2010.
25. Demir, C., Mercan, K., Civalek, O., Determination of critical buckling loads of isotropic, FGM and laminated truncated conical panel. Composites Part B-Engineering, 94, 1-10, 2016.
26. Ersoy, H., Mercan, K., Civalek, O., Frequencies of FGM shells and annular plates by the methods of discrete singular convolution and differential quadrature methods. Composite Structures, 183, 7-20, 2018.
27. Mercan, K., Baltacioglu, A.K., Civalek, O., Free vibration of laminated and FGM/CNT composites annular thick plates with shear deformation by discrete singular convolution method. Composite Structures, 186, 139-153, 2018.
28. Mercan, K., Ebrahimi, F., Civalek, O., Vibration of angle-ply laminated composite circular and annular plates. Steel and Composite Structures, 34(1), 141-154, 2020.
29. Mercan, K., Demir, Ç., Civalek, Ö., Vibration analysis of FG cylindrical shells with power-law index using discrete singular convolution technique. Curved and Layered Structures, 3(1), 2016.
30. Hadji, L., Avcar, M., Civalek, Ö., An analytical solution for the free vibration of FG nanoplates. Journal of the Brazilian Society of Mechanical Sciences and Engineering, 43(9), 418, 2021.
31. Civalek, O., Avcar, M., Free vibration and buckling analyses of CNT reinforced laminated non-rectangular plates by discrete singular convolution method. Engineering with Computers, 2020.
32. Avcar, M., Hadji, L., Civalek, Ö., Natural frequency analysis of sigmoid functionally graded sandwich beams in the framework of high order shear deformation theory. Composite Structures, 276, 114564, 2021.
33. Hadji, L., Avcar, M., Nonlocal free vibration analysis of porous FG nanobeams using hyperbolic shear deformation beam theory. Advances in Nano Research, 10(3), 281-293, 2021.
34. Rubio, A., Corkill, J.L., Cohen, M.L., Theory of graphitic boron nitride nanotubes. Physical Review B, 49(7), 5081-5084, 1994.
35. Eringen, A.C., On Differential-Equations of Nonlocal Elasticity and Solutions of Screw Dislocation and Surface-Waves. Journal of Applied Physics, 54(9), 4703-4710, 1983.
36. Asghari, M., Kahrobaiyan, M.H., Ahmadian, M.T., A nonlinear Timoshenko beam formulation based on the modified couple stress theory. International Journal of Engineering Science, 48(12), 1749-1761, 2010.
37. Akbas, S.D., Mercan, K., Civalek, O., Post-buckling analysis of aorta artery under axial compression loads. Advances in Nano Research, 8(3), 255-264, 2020.
38. Uzun, B., Civalek, Ö., Yaylı, M.Ö., Vibration of FG nano-sized beams embedded in Winkler elastic foundation and with various boundary conditions. Mechanics Based Design of Structures and Machines, 1-20, 2020.
39. Demir, C., Akgoz, B., Erdinc, M.C., Mercan, K., Civalek, O., Free vibration analysis of graphene sheets on elastic matrix. Journal of the Faculty of Engineering and Architecture of Gazi University, 32(2), 551-562, 2017.
40. Thompson, A.P., Aktulga, H.M., Berger, R., Bolintineanu, D.S., Brown, W.M., Crozier, P.S., in 't Veld, P.J., Kohlmeyer, A., Moore, S.G., Nguyen, T.D., Shan, R., Stevens, M.J., Tranchida, J., Trott, C., Plimpton, S.J., LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer Physics Communications, 271, 108171, 2022.
41. Sevik, C., Kinaci, A., Haskins, J.B., Cagin, T., Characterization of thermal transport in low-dimensional boron nitride nanostructures. Physical Review B, 84(8), 2011.
42. Tersoff, J., Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. Physical Review B, 39(8), 5566-5568, 1989.
43. Zeighampour, H., Beni, Y., Electromechanical buckling analysis of boron nitride nanotube using molecular dynamic simulation. Chinese Journal of Physics, 67, 212-221, 2020.
44. Zeighampour, H., Beni, Y.T., Buckling analysis of boron nitride nanotube with and without defect using molecular dynamic simulation. Molecular Simulation, 46(4), 279-288, 2020.
45. Mercan, K., Demir, Ç., Akgöz, B., Civalek, Ö., Coordinate Transformation for Sector and Annular Sector Shaped Graphene Sheets on Silicone Matrix, International Journal of Engineering and Applied Sciences, 7(2), 56-73, 2015.
46. Mercan, K. , Civalek, Ö., Buckling Analysis of Silicon Carbide Nanotubes (SiCNTs), International Journal of Engineering and Applied Sciences, 8(2), 101-108, 2016.
47. Emsen, E., Mercan, K., Akgöz, B., Civalek, Ö., Modal analysis of tapered beam-column embedded in winkler elastic foundation, International Journal of Engineering and Applied Sciences, 7(1), 1-11, 2015.
48. Akgöz, B. , Mercan, K. , Demir, Ç., Civalek, Ö., Static Analysis of Beams on Elastic Foundation by the Method of Discrete Singular Convolution, International Journal of Engineering and Applied Sciences, 8(3), 67-73, 2016.
49. Mercan, K., Akgöz, B., Demir, Ç., Civalek, Ö., Frequencies Values of Orthotropic Composite Circular and Annular Plates, International Journal of Engineering and Applied Sciences, 9(2), 55-65, 2017.
50. Numanoglu, H.M. , Mercan, K., Civalek, Ö., Frequency and Mode Shapes of Au Nanowires Using the Continuous Beam Models, International Journal of Engineering and Applied Sciences, 9 (1) , 55-61, 2017.
51. Civalek, O., Numanoglu, H.M., Mercan, K., Finite Element Model and Size Dependent Stability Analysis of Boron Nitride and Silicon Carbide Nanowires/Nanotubes, Scientia Iranica, 26(Issue 4: Special Issue Dedicated to Professor Abolhassan Vafai), 2079-2099. 2019.
52. Mercan, K., A Comparative Buckling Analysis of Silicon Carbide Nanotube and Boron Nitride Nanotube, International Journal of Engineering and Applied Sciences, 8(4) , 99-107, 2016.
53. Mercan, K., Demir, Ç., Ersoy, H., Civalek, Ö., The effects of thickness on frequency values for rotating circular shells, International Journal of Engineering and Applied Sciences, 8(1), 26-37, 2016.
54. Mercan, K., Civalek, Ö., Modal Analysis of Micro and Nanowires Using Finite Element Softwares, International Journal of Engineering and Applied Sciences, 10(4), 291-304, 2019.
55. Mercan, K., Civalek, Ö., Comparison of small scale effect theories for buckling analysis of nanobeams, International Journal of Engineering and Applied Sciences, 9(3) , 87-97, 2017.
56. Mercan, K., Aydoğdu, İ., Civalek, Ö., Discrete Singular Convolution and Differential Quadrature Method for Buckling Analysis of Laminated Composite Plates, International Journal of Engineering and Applied Sciences , 8(4) , 66-74, 2016.