Journal Of Applied and Computational Sciences in Mechanics

Journal Of Applied and Computational Sciences in Mechanics

Investigating the Effect of Geometric Defects and Vacancy in Graphene-Carbon Nitride Hybrid by Molecular Dynamics Simulation Method

Document Type : Original Article

Authors
Mehdi Beynaghi
Ali Dadrasi
Mohsen Taghi Zadeh
Department of Mechanical Engineering, Faculty of Engineering, Hakim Sabzevari University, Sabzevar, Iran
10.22067/jacsm.2025.92540.1323
Abstract
In this paper, the mechanical properties of hybrid structure of graphene-carbon nitride was investigated using molecular dynamics simulations. We studied the impact of vacancies and circular defects of various diameters on these properties. We analyzed circular defects with diameters of 1.8, 10.6, 16.4, and 2.24 Å in both armchair and zigzag directions using the Tersoff potential. The results indicate that the mechanical properties of the hybrid structure are inferior to those of graphene and carbon nitride individually. Additionally, the removal of nitrogen atoms had a more significant impact on mechanical properties. Increasing the diameter of the circular defect reduced the Young’s modulus from 802.23 GPa to 681.34 GPa in the armchair direction. Furthermore, fracture stress decreased by 31.19% and 45.15% in the zigzag and armchair directions, respectively. The results of this study showed that graphene-carbon nitride composite nanosheets can be introduced as a promising structure for mechanical and electrical applications.
Keywords
Graphene
Carbon nitride
Molecular dynamics
Mechanical properties
Nanostructure
Subjects
[1] S. Ajori, A. Eftekhar, “Mechanical properties and fracture analysis of defective penta-graphene under temperature variation: Insight from molecular dynamics,” Diamond & Related Materials, vol. 124, pp. 108956, 2022. https://doi.org/10.1016/j.diamond.2022.108956
[2] A. Kataria, A. Verma, M. Sanjay, S. Siengchin, “Molecular modeling of 2D graphene grain boundaries: Mechanical and fracture aspects,” Materials Today: Proceedings, pp. 2404-2408, 2022. https://doi.org/10.1016/j.diamond.2022.108956
[3] S. Sadeghzadeh, M. Ghojavand, J. Mahmoudi, “Influence of Stone-Wales defects on the mechanical properties of graphene-like polyaniline (PANI) C3N nanosheets,” Diamond & Related Materials, vol. 101, pp. 11-18, 2019. https://doi.org/10.1016/j.diamond.2019.107555
[4] Q. Peng, Z. Huang, Y. Zhang, Z. Hu, “Effect of Strain Rate, Temperature, Vacancy, and Microcracks on Mechanical Properties of 8-16-4 Graphyne,” Nanomaterials, vol. 14, no. 6, pp. 556, 2024. https://doi.org/10.3390/nano14060556
[5] M. Shishir, M. Raja, A. Tabarraei, “Investigation of fracture and mechanical properties of monolayer C3N using molecular dynamic simulations,” Mechanics of Materials, vol. 160, pp. 103895, 2021. https://doi.org/10.1016/j.mechmat.2021.103895
[6] S. Sadeghzadeh, “Effects of vacancies and divacancies on the failure of C3N nanosheets,” Diamond & Related Materials, vol. 89, pp. 257-265, 2018. https://doi.org/10.1016/j.diamond.2018.09.018
[7] J. Singh, R. Kumar, “Effect of the interface on mechanical and fracture properties of lateral graphene/hexagonal boron-nitride heterostructure: A molecular dynamics study,” Diamond & Related Materials, pp. 110001, 2023. https://doi.org/10.1016/j.diamond.2018.09.018
[8] C. Qin, Y. Su, J. Yang, X. Wang, B. Chen, Q. Ouyang, D. Zhang, “Microstructural characteristics and mechanical behavior of SiC (CNT)/Al multiphase interfacial micro zones via molecular dynamics simulations,” Composites Part B, vol. 220, pp. 108996, 2021. https://doi.org/10.1016/j.compositesb.2021.108996
[9] Y. Liu, Y. Pan, L. Lin, X. Qi, J. Yao, “Mechanical properties and thickness-determined fracture mode of hexagonal boron nitride nanosheets under nanoindentation simulations,” Computational Materials Science, vol. 186, pp. 110047, 2021. https://doi.org/10.1016/j.commatsci.2020.110047
[10] S. Lee, A. Esfandiar, A. Rajabpour, “Mechanical behaviors of titanium nitride and carbide MXenes: A molecular dynamics study,” Applied Surface Science, p. 150633, 2021. https://doi.org/10.1016/j.apsusc.2021.150633
[11] A. Dadrasi, S. Fooladpanjeh, A. Albooyeh, A. Salmankhani, M. Saeb, “A theoretical insight into the fracture behavior of the edge-cracked polycrystalline BC3 nanosheets,” Computational Materials Science, vol. 192, p. 110345, 2021. https://doi.org/10.1016/j.commatsci.2021.110345
[12] M. Ahangari, A. Fereidoon, A. Hamed, “Interlayer interaction and mechanical properties in multi-layer graphene, Boron-Nitride, Aluminum-Nitride and Gallium-Nitride graphene-like structure: A quantum mechanical DFT study,” Superlattices and Microstructures, vol. 112, p. 117845, 2017. https://doi.org/10.1016/j.spmi.2017.09.005
[13] A. Ebrahimi, M. Ajri, “Analyzing Mechanical Properties of Aluminum-graphene Nanocomposite with Vacancy and Pin-holed Defects by Molecular Dynamics Method,” Journal of Applied and Computational Sciences in Mechanics, pp. 33-48, 2024. (In Persian)
[14] A. Albooyeh, A. Dadrasi, A. Hamed, “Effect of point defects and low-density carbon-doped on mechanical properties of BNNTs: A molecular dynamics study,” Materials Chemistry and Physics, vol. 239, p. 122107, 2020. https://doi.org/10.1016/j.matchemphys.2019.122107
[15] M. Beynaghi, S. Rahnama, A. Dadrasi, “Analysis of fracture behavior of carbon nitride poly crystalline by genetic algorithm and molecular dynamics methods,” Journal of Applied and Computational Sciences in Mechanics, vol. 36, no.2, pp. 29-46, 2024. (In Persian) https://doi.org/10.22067/jacsm.2023.83323.1192
[16] Z. Cong, S. Lee, “Study of mechanical behavior of BNNT-reinforced aluminum composites using molecular dynamics simulations,” Composite Structures, vol. 194, pp. 80-86, 2018. https://doi.org/10.1016/j.compstruct.2018.03.103
[17] S. Yang, C. Ye, G Ding, Y. Liu, T. Lee, M. Jiang, “2D Materials: C3N-A 2D Crystalline, Hole-Free, Tunable-Narrow-Bandgap Semiconductor with Ferromagnetic Properties,” Advanced Materials, p. 113205, 2017. https://doi.org/10.1002/adma.201605625
[18] B. Mortazavi, “Ultra high stiffness and thermal conductivity of graphene like C3N,” Carbon, vol. 118, pp. 11-20, 2017. https://doi.org/10.1016/j.carbon.2017.03.029
[19] A. Mayelifartash, M. A. Abdol, and S. Sadeghzadeh, “Mechanical properties of intrinsic and defective hybrid polyaniline (C3N)-BC3 nanosheets in the armchair and zigzag configurations: a molecular dynamics study,” Applied Physics A, vol. 126, no. 11, p. 905, 2020. https://doi.org/10.1007/s00339-020-04088-y
[20] C. Ding, Y. Dai, F. Yang, and X. Chu, “A molecular dynamics study of the mechanical properties of the graphene/hexagonal boron nitride planar heterojunction for RRAM,” Materials Today Communications, vol. 26, p. 101653, 2021. https://doi.org/10.1016/j.mtcomm.2020.101653
[21] A. E. Senturk, “Exploring the interfacial thermal resistance and mechanical properties of hybrid C3N–BC3,” Applied Physics A, vol. 128, no. 8, p. 638, 2022. https://doi.org/10.1007/s00339-022-05782-9
[22] A. Albooyeh, A. Dadrasi, and M. Razavikia, “Investigating the effects of geometric defects and temperature changes on the fracture behavior of boron carbide monocrystalline structure by molecular dynamics,” Journal of Applied and Computational Sciences in Mechanics, vol. 34, no. 27, pp. 37–48, 2022. https://dx.doi.org/10.22067/jacsm.2022.74654.1087
[23] J. Tersoff, “Modeling solid-state chemistry: Interatomic potentials for multicomponent systems,” Physical Review B, vol. 39, no. 8, p. 5566, 1989. https://doi.org/10.1103/PhysRevB.39.5566
[24] N. Ameli, M. Vahdati, “The Effect of Interatomic Potential Function on Nanometric Machining of Single Crystal Silicon,” Journal of Applied and Computational Sciences in Mechanics, pp. 17-32, 2019. (In Persian)
[25] A. Shirazi, “Molecular dynamics investigation of mechanical properties of single-layer phagraphene,” Frontiers of Structural and Civil Engineering, vol. 13, pp. 495-503, 2019. https://doi.org/10.1007/s11709-018-0492-4
[26] S. Zhao and J. Xue, “Mechanical properties of hybrid graphene and hexagonal boron nitride sheets as revealed by molecular dynamic simulations,” Journal of Physics D: Applied Physics, vol. 46, no. 13, p. 135303, 2013. https://doi.org/10.1088/0022-3727/46/13/135303
[27] B. Bagheri, M. Z. Dehaghani, M. E. Safa, P. Zarrintaj, A. H. Mashhadzadeh, M. R. Ganjali, and M. R. Saeb, “Fracture fingerprint of polycrystalline C3N nanosheets: theoretical basis,” Journal of Molecular Graphics and Modelling, vol. 106, p. 107899, 2021. https://doi.org/10.1016/j.jmgm.2021.107899
[28] D. T. Nguyen, M. Q. Le, V. T. Nguyen, and T. L. Bui, “Effects of various defects on the mechanical properties of black phosphorene,” Superlattices and Microstructures, vol. 112, pp. 186–199, 2017. https://doi.org/10.1016/j.spmi.2017.09.021
[29] Y. Fu, T. Ragab, and C. Basaran, “The effect of Stone-Wales defects on the mechanical behavior of graphene nano-ribbons,” Computational Materials Science, vol. 124, pp. 142–150, 2016. https://doi.org/10.1016/j.commatsci.2016.07.022
[30] M. G. Ahangari, A. H. Mashhadzadeh, M. Fathalian, A. Dadrasi, Y. Rostamiyan, and A. Mallahi, “Effect of various defects on mechanical and electronic properties of zinc-oxide graphene-like structure: A DFT study,” Vacuum, vol. 165, pp. 26–34, 2019. https://doi.org/10.1016/j.vacuum.2019.04.003
[31] A. Dadrasi, S. Fooladpanjeh, K. E. Eshkalak, S. Sadeghzadeh, and M. R. Saeb, “Crack pathway analysis in graphene-like BC3 nanosheets: Towards a deeper understanding,” Journal of Molecular Graphics and Modelling, vol. 107, p. 107980, 2021. https://doi.org/10.1016/j.jmgm.2021.107980
[32] S. M. Hosseini, “Two-dimensional transient dynamic analysis of decagonal quasicrystals subjected to shock loading using meshless generalized finite difference (GFD) method,” Journal of Applied and Computational Sciences in Mechanics, vol. 30, no. 1, 2019.
[33] S. Sadeghzadeh, L. Badrinezhad, and K. E. Eshkalak, “Mechanical properties of C3N-BN hybrid nanosheets: Insights from molecular dynamics simulations,” Diamond and Related Materials, vol. 147, p. 111323, 2024. https://doi.org/10.1016/j.diamond.2024.111323
[34] A. H. N. Shirazi, R. Abadi, M. Izadifar, N. Alajlan, and T. Rabczuk, “Mechanical responses of pristine and defective C3N nanosheets studied by molecular dynamics simulations,” Computational Materials Science, vol. 147, pp. 316–321, 2018. https://doi.org/10.1016/j.commatsci.2018.01.058
[35] K. E. Eshkalak, S. Sadeghzadeh, and M. Jalaly, “Mechanical properties of defective hybrid graphene-boron nitride nanosheets: A molecular dynamics study,” Computational Materials Science, vol. 149, pp. 170–181, 2018.
[36] S. Sadeghzadeh, L. Badrinezhad, and K. E. Eshkalak, “Mechanical properties of C3N-BN hybrid nanosheets: Insights from molecular dynamics simulations,” Diamond and Related Materials, vol. 147, p. 111323, 2024. https://doi.org/10.1016/j.diamond.2024.111323
[37] H. Gourabi, S. Hadian, “Study and Finite Element Simulation of the Bistability Phenomenon in Cylindrical Fiber-Reinforced Laminated Composites,” Journal of Applied and Computational Sciences in Mechanics, vol. 37, no. 3, pp. 43-58, 2025. https://doi.org/10.22067/jacsm.2024.89435.1284
[38] B. Bagheri, M. Z. Dehaghani, Z. Karami, A. Salmankhani, Y. Rostamiyan, P. Zarrintaj, A. H. Mashhadzadeh, and M. R. Saeb, “Correlation between surface topological defects and fracture mechanism of γ-graphyne-like boron nitride nanosheets,” Computational Materials Science, vol. 188, p. 110152, 2021. https://doi.org/10.1016/j.commatsci.2020.110152
[39] L. Fan, W. Yao, “Effects of vacancy defects on the mechanical properties of graphene/hexagonal BN superlattice nanoribbons,” New Carbon Materials, vol. 35, no. 2, pp. 165-175, 2020. https://doi.org/10.1016/S1872-5805(20)60482-6
 
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