Critical Buckling Load of SiCNTs: A Molecular Dynamics Study on Gas Sensing

Abstract

Silicon carbide nanotube (SiCNT) come forward in the great variety of nanotubes with higher durability until 1600 oC (in air) while carbon nanotube can stay stable until 600 oC (in air). First five buckling loads of single SiCNT placed between source and drain metal electrodes in nano sized field effect transistors (FET) is investigated using two different molecular dynamics methods. L.A.M.M.P.S. software and Gromacs package is used to perform molecular dynamics analyzes. Armchair structure of SiCNT with chiralities (10,0), (12, 0), (14, 0), (16, 0) were selected with 400, 480, 560, 640 atoms respectively. Results demonstrate clearly that longest nanotube perform lower stability as nanotubes becomes fragile with more atom numbers. Except from (10, 0) armchair SiCNT, first mode occurs at lowest load and rise as the number of mode arise.

Keywords

• SiCNT
• Field Effect Transistors
• LAMMPS
• Gromacs
• MD Simulation.
• SiCNT, Field Effect Transistors, LAMMPS, Gromacs, MD Simulation.

References

1. Krätschmer, W., Lamb, L.D., Fostiropoulos, K., Huffman, D.R., Solid C60: a new form of carbon. Nature, 347(6291), 354-358, 1990.
2. Iijima, S., Helical microtubules of graphitic carbon. nature, 354(6348), 56, 1991.
3. Wu, R.Q., Yang, M., Lu, Y.H., Feng, Y.P., Huang, Z.G., Wu, Q.Y., Silicon Carbide Nanotubes As Potential Gas Sensors for CO and HCN Detection. Journal of Physical Chemistry C, 112(41), 15985-15988, 2008.
4. Wang, X., Liew, K.M., Silicon Carbide Nanotubes Serving as a Highly Sensitive Gas Chemical Sensor for Formaldehyde. Journal of Physical Chemistry C, 115(21), 10388-10393, 2011.
5. Jia, Y.B., Zhuang, G.L., Wang, J.G., Electric field induced silicon carbide nanotubes: a promising gas sensor for detecting SO2. Journal of Physics D-Applied Physics, 45(6), 2012.
6. Wang, J.G., Chen, W.L., Jia, Y.B., Zhuang, G.L., Electric field induced silicon carbide nanotubes: A promising gas sensor for detecting SO2. Abstracts of Papers of the American Chemical Society, 244, 2012.
7. Lin, W.Q., Li, F., Chen, G.H., Xiao, S.T., Wang, L.Y., Wang, Q., A study on the adsorptions of SO2 on pristine and phosphorus-doped silicon carbide nanotubes as potential gas sensors. Ceramics International, 46(16), 2020.
8. Singh, R.S., Sulfur-doped silicon carbide nanotube as a sensor for detecting liquefied petroleum gas at room temperature. Diamond and Related Materials, 124, 2022.

9. Dzunda, R., Fides, M., Hnatko, M., Hvizdos, P., Mudra, E., Medved, D., Kovalcikova, A., Milkovic, O., Mechanical, physical properties and tribological behaviour of silicon carbide composites with addition of carbon nanotubes. International Journal of Refractory Metals & Hard Materials, 81, 272-280, 2019.
10. Shen, Q.L., Song, Q., Li, H.J., Xiao, C.X., Wang, T.Y., Lin, H.J., Li, W., Fatigue strengthening of carbon/carbon composites modified with carbon nanotubes and silicon carbide nanowires. International Journal of Fatigue, 124, 411-421, 2019.
11. Taguchi, T., Yamamoto, S., Ohba, H., Synthesis of novel hybrid carbon nanomaterials inside silicon carbide nanotubes by ion irradiation. Acta Materialia, 173, 153-162, 2019.
12. Tony, V.C.S., Voon, C.H., Lim, B.Y., Al-Douri, Y., Gopinath, S.C.B., Arshad, M.K.M., Ten, S.T., Parmin, N.A., Ruslinda, A.R., Synthesis of silicon carbide nanomaterials by microwave heating: Effect of types of carbon nanotubes. Solid State Sciences, 98, 2019.
13. Uzun, A., Production of aluminium foams reinforced with silicon carbide and carbon nanotubes prepared by powder metallurgy method. Composites Part B-Engineering, 172, 206-217, 2019.
14. Yang, Y.L., Zuo, Y., Feng, L., Hou, X.J., Suo, G.Q., Ye, X.H., Zhang, L., Powerful and lightweight electromagnetic-shielding carbon nanotube/graphene foam/silicon carbide composites. Materials Letters, 256, 2019.
15. Zhang, Y., Hu, K., Zhou, Y.L., Xia, Y.B., Yu, N.F., Wu, G.L., Zhu, Y.S., Wu, Y.P., Huang, H.B., A Facile, One-Step Synthesis of Silicon/Silicon Carbide/Carbon Nanotube Nanocomposite as a Cycling-Stable Anode for Lithium Ion Batteries. Nanomaterials, 9(11), 2019.
16. Wang, Y., Wang, X.X., Ni, X.G., Wu, H.A., Buckling behavior of carbon nanotube under compression. Acta Physica Sinica, 52(12), 3120-3124, 2003.
17. Wang, C.Y., Ru, C.Q., Mioduchowski, A., Elastic buckling of multiwall carbon nanotubes under high pressure. Journal of Nanoscience and Nanotechnology, 3(1-2), 199-208, 2003.
18. Li, C., Guo, W.L., Continuum mechanics simulation of post-buckling of single-walled nanotubes. International Journal of Nonlinear Sciences and Numerical Simulation, 4(4), 387-393, 2003.
19. 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.
20. Fleck, N., Hutchinson, J., Strain gradient plasticity. Advances in applied mechanics, 33, 296-361, 1997.
21. Yang, F., Chong, A., Lam, D.C., Tong, P., Couple stress based strain gradient theory for elasticity. International Journal of Solids and Structures, 39(10), 2731-2743, 2002.
22. Arda, M., Evaluation of optimum length scale parameters in longitudinal wave propagation on nonlocal strain gradient carbon nanotubes by lattice dynamics. Mechanics Based Design of Structures and Machines, 1-24, 2020.
23. Arda, M., Buckling Analysis of Intermediately Supported Nanobeams via Strain Gradient Elasticity Theory. International Journal of Engineering and Applied Sciences, 12(4), 163-172, 2022.
24. Ma, H., Gao, X.-L., Reddy, J., A microstructure-dependent Timoshenko beam model based on a modified couple stress theory. Journal of the Mechanics and Physics of Solids, 56(12), 3379-3391, 2008.
25. Reddy, J., Microstructure-dependent couple stress theories of functionally graded beams. Journal of the Mechanics and Physics of Solids, 59(11), 2382-2399, 2011.
26. Zhou, S., Li, Z., Length scales in the static and dynamic torsion of a circular cylindrical micro-bar. 2001.
27. 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.
28. Eringen, A.C., Nonlocal continuum field theories2002; Springer Science & Business Media,2002.
29. Arda, M., Axial dynamics of functionally graded Rayleigh-Bishop nanorods. Microsystem Technologies-Micro-and Nanosystems-Information Storage and Processing Systems, 27(1), 269-282, 2021.
30. Arda, M., Kısmi yayılı yük etkisindeki nano kirişlerin dinamik analizi. Mühendislik Bilimleri ve Tasarım Dergisi, 8(2), 417-428, 2022.
31. Dingreville, R., Qu, J., Cherkaoui, M., Surface free energy and its effect on the elastic behavior of nano-sized particles, wires and films. Journal of the Mechanics and Physics of Solids, 53(8), 1827-1854, 2005.
32. Mercan, K., Civalek, Ö., Buckling Analysis of Silicon Carbide Nanotubes (SiCNTs). International Journal of Engineering & Applied Sciences (IJEAS), 8(2), 101-108, 2016.
33. Rahmani, O., Asemani, S., Hosseini, S., Study the surface effect on the buckling of nanowires embedded in Winkler–Pasternak elastic medium based on a nonlocal theory. Journal of Nanostructures, 6(1), 90-95, 2016.
34. Sharma, P., Ganti, S., Size-dependent Eshelby’s tensor for embedded nano-inclusions incorporating surface/interface energies. Journal of Applied Mechanics, 71(5), 663-671, 2004.
35. Sharma, P., Ganti, S., Bhate, N., Effect of surfaces on the size-dependent elastic state of nano-inhomogeneities. Applied Physics Letters, 82(4), 535-537, 2003.
36. 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.
37. 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, 2018.
38. 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.
39. 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.
40. 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.
41. 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.
42. 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.
43. 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.
44. 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.
45. 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.
46. 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.
47. 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.
48. Arda, M., Torsional Vibration Analysis of Carbon Nanotubes Using Maxwell and Kelvin-Voigt Type Viscoelastic Material Models. European Mechanical Science, 4(3), 90-95, 2022.
49. Civalek, Ö., Baltacıoglu, A.K., Free vibration analysis of laminated and FGM composite annular sector plates. Composites Part B: Engineering, 157, 182-194, 2019.
50. Civalek, Ö., Geometrically nonlinear dynamic and static analysis of shallow spherical shell resting on two-parameters elastic foundations. International Journal of Pressure Vessels and Piping, 113, 1-9, 2014.
51. Akgöz, B., Civalek, Ö., Vibrational characteristics of embedded microbeams lying on a two-parameter elastic foundation in thermal environment. Composites Part B: Engineering, 150, 68-77, 2018.
52. 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.
53. Mercan, K., Işık, Ç., Akgöz, B., Civalek, O., Coordinate Transformation for Sector and Annular Sector Shaped Graphene Sheets on Silicone Matrix. International Journal of Engineering & Applied Sciences (IJEAS), 7(2), 56-73, 2015.
54. Mercan, K., Demir, Ç., Ersoy, H., Civalek, Ö., The effects of thickness on frequency values for rotating circular shells. International Journal of Engineering & Applied Sciences (IJEAS), 8(1), 26-37, 2016.
55. Mercan, K., Ersoy, H., Civalek, O., Free Vibration of Annular Plates by Discrete Singular Convolution and Differential Quadrature Methods. Journal of Applied and Computational Mechanics, 2(3), 128-133, 2016.
56. Civalek, Ö., Free vibration of carbon nanotubes reinforced (CNTR) and functionally graded shells and plates based on FSDT via discrete singular convolution method. Composites Part B: Engineering, 111, 45-59, 2017.
57. Demir, Ç., Akgöz, B., Erdinç, M.C., Mercan, K., Civalek, Ö., Elastik bir ortamdaki grafen tabakanın titreşim hesabı. Gazi Üniversitesi Mühendislik-Mimarlık Fakültesi Dergisi, 32(2), 2017.
58. 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.
59. Mercan, K., Akgöz, B., Demir, Ç., Civalek, Ö., Frequencies Values of Orthotropic Composite Circular and Annular Plates. International Journal Of Engineering & Applied Sciences, 9(2), 55-65, 2017.
60. Numanoglu, H.M., Mercan, K., Civalek, Ö., Frequency and Mode Shapes of Au Nanowires Using the Continuous Beam Models. International Journal of Engineering & Applied Sciences (IJEAS), 9(1), 55-61, 2017.
61. Ersoy, H., Mercan, K., Civalek, Ö., Frequencies of FGM shells and annular plates by the methods of discrete singular convolution and differential quadrature methods. Composite Structures, 183, 7-20, 2018.
62. Shimizu, T., Ishikawa, Y., Kusunoki, M., Nagano, T., Shibata, N., Creation of highly oriented freestanding carbon nanotube film by sublimating decomposition of silicon carbide film. Japanese Journal of Applied Physics Part 2-Letters, 39(10b), L1057-L1059, 2000.
63. Kusunoki, M., Rokkaku, M., Suzuki, T., Epitaxial carbon nanotube film self-organized by sublimation decomposition of silicon carbide. Applied Physics Letters, 71(18), 2620-2622, 1997.
64. Kusunoki, M., Suzuki, T., Kaneko, K., Ito, M., Formation of self-aligned carbon nanotube films by surface decomposition of silicon carbide. Philosophical Magazine Letters, 79(4), 153-161, 1999.
65. Mercan, K., Numanoglu, H.M., Akgöz, B., Demir, C., Civalek, Ö., Higher-order continuum theories for buckling response of silicon carbide nanowires (SiCNWs) on elastic matrix. Archive of Applied Mechanics, 87(11), 1797-1814, 2017.
66. Fan, J.-Y., Chu, P.K.-H., Separate SiC Nanoparticles, in Silicon Carbide Nanostructures: Fabrication, Structure, and Properties, J. Fan and P.K. Chu, Editors. 2014, Springer International Publishing; Cham, 131-193,2014.
67. Wu, R., Yang, M., Lu, Y., Feng, Y., Huang, Z., Wu, Q., Silicon carbide nanotubes as potential gas sensors for CO and HCN detection. The Journal of Physical Chemistry C, 112(41), 15985-15988, 2008.
68. Huang, J., Wan, Q., Gas sensors based on semiconducting metal oxide one-dimensional nanostructures. Sensors, 9(12), 9903-9924, 2009.
69. Brenner, D.W., Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. Physical Review B, 42(15), 9458-9471, 1990.
70. Mercan, K., Civalek, O., Comparative Stability Analysis of Boron Nitride Nanotube using MD Simulation and Nonlocal Elasticity Theory. International Journal of Engineering and Applied Sciences, 13(4), 189-200, 2022.