تحلیل رفتار شکست پلی کریستال نیترید کربن به روش‌های الگوریتم ژنتیک و دینامیک مولکولی

نوع مقاله : مقاله پژوهشی

نویسندگان

1 گروه مکانیک، دانشکده مهندسی، دانشگاه بیرجند، بیرجند، ایران

2 گروه مکانیک، دانشکده مهندسی، دانشگاه حکیم سبزواری، سبزوار

چکیده

کمانش غیرخطی ناشی از مرزدانه‌ها در ساختارهای دو بعدی و عیوب هندسی به عنوان عوامل اثرگذار بر رفتار شکست این ساختارها معرفی می‌شوند. از آنجایی که رفتار مکانیکی نانوساختارهای پلی‌کریستال به خوبی شناخته نشده است، در این مقاله، بررسی رفتار مکانیکی نانوصفحات نیترید کربن به عنوان تابعی از دما و مرزدانه مورد مطالعه قرار گرفت. عملکرد مکانیکی پلی کریستال نیترید کربن در حضور و عدم حضور ترک لبه‌ای و در دماهای 100 تا 900 کلوین مورد آزمایش قرار گرفت. از شبیه سازی دینامیک مولکولی به عنوان یک روش مقرون به صرفه برای مدلسازی صفحات دو بعدی با انتخاب تابع پتانسیل مناسب و شرایط مرزی استفاده شد. نتایج نشان داد که خواص مکانیکی مونوکریستال نیتزید کربن با افزایش دما کاهش یافت و نتایج در راستای زیگزاگ بالاتر از آرمچیر گزارش شد. همین روند برای ساختار پلی کریستال نیز مشاهده شد که با افزایش دما، مدول یانگ، تنش و کرنش شکست کاهش یافت. همچنین، افزایش طول ترک از 5 به 25 آنگستروم نیز سبب کاهش خواص مکانیکی شد. از سویی دیگر، افزایش تعداد ناحیه برای پلی کریستال نیترید کربن موجب کاهش تنش شکست گردید. علاوه بر این، بهینه سازی به روش الگوریتم ژنتیک صورت پذیرفت و نتایج نشان داد که مقدار بهینه‌ی مدول یانگ برای پلی کریستال نیترید کربن با 53 ناحیه در دمای 95/586 کلوین و طول ترک 52/6 آنگستروم، معادل 18/338 گیگاپاسکال است. نتایج بدست آمده از این مطالعه را می‌توان به موارد پیچیده‌تر تعمیم داد تا درک عمیق‌تری از نسل‌های بعدی ساختارهای دو بعدی را پیش بینی نماید.

کلیدواژه‌ها

موضوعات

عنوان مقاله [English]

Analysis of fracture behavior of carbon nitride poly crystalline by genetic algorithm and molecular dynamics methods

نویسندگان [English]

  • Mehdi Beynaghi 1
  • S. Rahnama 1
  • Ali Dadrasi 2
1 University of Birjand
2 Department of Mechanical Engineering, Faculty of Engineering, Hakim Sabzevari University, Sabzevar Iran
چکیده [English]

Nonlinear buckling caused by grain boundaries in two-dimensional structures and geometric defects are introduced as factors affecting the fracture behavior of these structures. Since the mechanical behavior of polycrystalline nanostructures is not well known, in this article, the mechanical behavior of carbon nitride nanosheets was studied as a function of temperature and grain boundaries. The mechanical performance of polycrystalline carbon nitride was tested in the presence and absence of edge cracks and at temperatures from 100 to 900 K. Molecular dynamics simulation was used as a cost-effective method for modeling two-dimensional nanosheets by choosing the appropriate potential function and boundary conditions. The results showed that the mechanical properties of carbon nitride monocrystalline decrease with increasing temperature and the results were reported in zigzag direction higher than armchair. The same trend was observed for the polycrystalline structures. The increase in temperature caused the mechanical features to decrease. Also, increasing the crack length from 5 to 25 angstroms caused a decrease in mechanical properties. On the other hand, increasing the number of regions for carbon nitride polycrystalline decreased the failure stress. In addition, the optimization was carried out by genetic algorithm and the results showed that the optimal value of Young's modulus for carbon nitride polycrystalline with 53 regions at a temperature of 586.95 K and a crack length of 6.52 angstroms is equivalent to 338.18 GPa. The results obtained from this study can be generalized to more complex cases to predict a deeper understanding of the next generations of two-dimensional structures.

کلیدواژه‌ها [English]

  • Carbon nitride
  • Mechanical properties
  • Simulation
  • Polycrystalline
  • Genetic algorithm
  • Molecular dynamics

مراجع

[1] K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, A. A. Firsov, “Electric Field Effect in Atomically Thin Carbon Films,” Medicina Clinica, vol. 146, no. 2, pp. 93–94, (2016).doi: 10.1016/j.medcli.2015.04.005.
[2] A. R. Albooyeh, A. Dadrasi, A. H. Mashhadzadeh, “Effect of point defects and low-density carbon-doped on mechanical properties of BNNTs: A molecular dynamics study,” Materials Chemistry and Physics, vol. 239, pp. 122107, (2020). doi: 10.1016/j.matchemphys.2019.122107.
[3] P. Samadipakchin, H. R. Mortaheb, A. Zolfaghari, “ZnO nanotubes: Preparation and photocatalytic performance evaluation,” Journal of Photochemistry and Photobiology A: Chemistry, vol. 337, pp. 91–99, (2017). doi: 10.1016/j.jphotochem.2017.01.018.
[4] A. Hamed Mashhadzadeh, A. Fereidoon, M. Ghorbanzadeh Ahangari, “Atomistic modeling of interfacial interaction between polyvinyl chloride and polypropylene with Boron-Nitride monolayer sheet: A density functional theory study,” Superlattices and Microstructures, vol. 111, pp. 23–31, (2017). doi: 10.1016/j.spmi.2017.04.038.
[5] A. Hamed Mashhadzadeh, M. Ghorbanzadeh Ahangari, A. Salmankhani, M. Fataliyan, “Density functional theory study of adsorption properties of non-carbon, carbon and functionalized graphene surfaces towards the zinc and lead atoms,” Physica. E: Low-Dimensional Systems and Nanostructures, vol. 104, pp. 275–285, (2018). doi: 10.1016/j.physe.2018.08.010.
[6] M. G. Ahangari, A. H. Mashhadzadeh, M. Fathalian, A. Dadrasi, Y. Rostamiyan, 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). doi: 10.1016/j.vacuum.2019.04.003.
[7] T. Kuila, S. Bose, A. K. Mishra, P. Khanra, N. H. Kim, J. H. Lee, “Chemical functionalization of graphene and its applications,” Progress in Materials Science, vol. 57, no. 7, pp. 1061–1105, (2012).
      doi: 10.1016/j.pmatsci.2012.03.002.
[8] J. Mahmood, E. K. Lee, M. Jung, D. Shin, H.J. Choi, J.M. Seo, S.M. Jung, D. Kim, F. Li, M. S. Lah, N. Park, H.J. Shin, J.H. Oh, J.B. Baek, “Two-dimensional polyaniline (C3N) from carbonized organic single crystals in solid state,” The Proceedings of the National Academy of Sciences, vol. 113, no. 27, pp. 7414–7419, (2016). doi: 10.1073/pnas.1605318113.
[9] K. Belasfar, M. Houmad, M. Boujnah, A. Benyoussef, A. EL Kenz, “First-principles study of BC3 monolayer as anodes for lithium-ion and sodium-ion batteries applications,” Journal of Physics and Chemistry of Solids, vol. 139, no. December 2019, p. 109319, (2020). doi: 10.1016/j.jpcs.2019.109319.
[10] S. Thomas and S. U. Lee, “Atomistic insights into the anisotropic mechanical properties and role of ripples on the thermal expansion of h-BCN monolayers,” RSC Advances, vol. 9, no. 3, pp. 1238–1246, (2019). doi: 10.1039/C8RA08076C.
[11] B. Mortazavi, G. R. Berdiyorov, M. Makaremi, T. Rabczuk, “Mechanical responses of two-dimensional MoTe2; pristine 2H, 1T and 1T′ and 1T′/2H heterostructure,” Extrem Mechanics Letters, vol. 20, pp. 65–72, (2018). doi: 10.1016/j.eml.2018.01.005.
[12] D. Ma, J. Zhang, X. Li, C. He, Z. Lu, Z. Lu, Z. Yang, Y. Wang, “C3N monolayers as promising candidates for NO2 sensors,” Sensors and Actuators B: Chemical, vol. 266, no. 2, pp. 664–673, (2018). doi: 10.1016/j.snb.2018.03.159.
[13] Y. Wang, Z. Jiao, S. Ma, Y. Guo, “Probing C3N/Graphene heterostructures as anode materials for Li-ion batteries,” Journal. Power Sources, vol. 413, no. December 2018, pp. 117–124, (2019). doi: 10.1016/j.jpowsour.2018.12.031.
[14] M. Makaremi, B. Mortazavi, C. V. Singh, “Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C3N,” The Journal of Physical Chemistry C, vol. 121, no. 34, pp. 18575–18583, (2017).  doi:10.1021/acs.jpcc.7b04511.
[15] J. Lin and W. Zhou, “6- Defect in 2D materials beyond graphene,” Defects in Advanced Electronic Materials and Novel Low Dimensional Structures, vol. 11, pp. 161-187, (2018). doi: 10.1016/B978-0-08-102053-1.00006-5.
[16] N. Liu, R. Pidaparti, X. Wang, “Abnormal linear elasticity in polycrystalline phosphorene,” Physical. Chemistry. Chemical. Physics, vol. 20, no. 13, pp. 8668–8675, (2018).  doi: 10.1039/c7cp08540k.
[17] L. Fan, Z. Bian, Z. Huang, F. Song, Y. Xia, J. Xu, “New insight into bonding energy and stress distribution of graphene oxide/hexagonal boron nitride: Functional group and grain boundary effect,” Diamond and Related Materials, vol. 127, pp. 109185, (2022).doi: 10.1016/j.diamond.2022.109185.
[18] H. Zhang, H, Li, X. Cheng, “The effect of temperature, defect and strain rate on the mechanical property of multi-layer graphene: Coarse-grained molecular dynamics study,” Physica E: Low-dimensional Systems and Nanostructures, vol. 85, pp. 97-102, (2017). doi.org/10.1016/j.physe.2016.07.003.
[19] A. Dadrasi, A. Albooyeh, S. Fooladpanjeh, A. Salmankhani, A. Hamed Mashhadzadeh, M. R. Saeb, “Theoretical examination of the fracture behavior of BC3 polycrystalline nanosheets: Effect of crack size and temperature,” Mechanics of Materials, vol. 165, pp. 104158, (2022). doi: 10.1016/j.mechmat.2021.104158.
[20] B. Bagher, M. Z. Dehaghani, M. E. Safa, P. Zarrintaj, A. H. M.ashhadzadeh, M. R. Ganjali, “Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis,” Journal of Molecular Graphics and Modelling, vol. 106, pp. 107899, (2021). doi: 10.1016/j.jmgm.2021.107899.
[21] F. Molaei, M. Z. Dehaghani, A. Salmankhani, S.Fooladpanjeh, S. M.Sajadi, M. Esmaeili Safa, O. Abida, S. Habibzadeh, A. H. Mashhadzadeh, M. R. Saeb, “Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets,” Computational Materials Science., vol. 200, pp. 110770, (2021). doi: 10.1016/j.commatsci.2021.110770.
[22] M. I. R. Shishir, M. S. R. Elapolu, A. Tabarraei, “Investigation of fracture and mechanical properties of monolayer C3N using molecular dynamic simulations,” Mechanics of Materials, vol. 160, (2021). doi: 10.1016/j.mechmat.2021.103895
[23] A. H. N. Shirazi, R. Abadi, M. Izadifar, N. Alajlan, T. Rabczuk, “Mechanical responses of pristine and defective C3N nanosheets studied by molecular dynamics simulations,” Computational Materials Science., vol. 147, pp. 316–321, (2018). doi: 10.1016/j.commatsci.2018.01.058.
[24] S. A. Adcock and J. A. McCammon, “Molecular dynamics: Survey of methods for simulating the activity of proteins,” Chemical Reviews, vol. 106, no. 5, pp. 1589–1615, (2006). doi: 10.1021/cr040426m.
[25] B. S. Lee and S. Park, “Applying Tersoff-potential and bond-softening models in a molecular dynamics study of femtosecond laser processing,” Journal of  Applied Physics, vol. 126, no. 4, (2019). doi: 10.1063/1.5096013.
[26] A. Stukowski, “Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool,” Modelling and Simulation in Materials Science and Engineering, vol. 18, no. 1, (2010). doi: 10.1088/0965-0393/18/1/015012.
[27] F. L. Guo, D. Tan, T. Wu, P. Huang, Y. Q. Li, N. Hu, S. Y. Fu, “Experimental characterization and molecular dynamics simulation of thermal stability, mechanical properties and liquid oxygen compatibility of multiple epoxy systems for cryotank applications,” Extreme Mechanics Letters, vol. 44, pp. 101227, (2021). doi: 10.1016/j.eml.2021.101227.
[28] B. Bagheri. M. Z. Dehaghani, Z. Karami, A. Salmankhani, Y. Rostamiyan, P. Zarrintaj, A. H. Mashhadzadeh, M. R. Saeb, “Correlation between surface topological defects and fracture mechanism of γ-graphyne-like boron nitride nanosheets,” Computational Materials Science., vol. 188, pp. 110152, (2021). doi: 10.1016/j.commatsci.2020.110152.
[29] Z. Ni, H. Bu, M. Zou, H. Yi, K. Bi, Y. Chen, “Anisotropic mechanical properties of graphene sheets from molecular dynamics,” Physica B: Condensed Matter, vol. 405, no. 5, pp. 1301–1306, (2010).     doi: 10.1016/j.physb.2009.11.071.
[30] B. Wang, Y. Puzyrev, and S. T. Pantelides, “Strain enhanced defect reactivity at grain boundaries in polycrystalline graphene,” Carbon, vol. 49, no. 12, pp. 3983–3988, (2011). doi: 10.1016/j.carbon.2011.05.038.
[31] A. Dadrasi, S. Fooladpanjeh, A. Albooyeh, A. Salmankhani, A. H. Mashhadzadeh, M. R. Saeb, “A theoretical insight into the fracture behavior of the edge-cracked polycrystalline BC3 nanosheets,” Computational Materials Science, vol. 192, pp. 110345, (2021). doi: https://doi.org/10.1016/j.commatsci.2021.110345.
[32] A. Dadrasi, S. Fooladpanjeh, K. E. Eshkalak, S. Sadeghzadeh, M. R. Saeb, “Crack pathway analysis in graphene-like BC3 nanosheets: Towards a deeper understanding,” Journal of Molecular Graphics and Modelling, vol. 107, pp. 107980, (2021). doi: 10.1016/j.jmgm.2021.107980.
[33] G. H. Lee, R. C. Cooper, S. J. An, S. Lee, A. V. D. Zande, N. Petrone, A. G. Hammerberg, C. Lee, B. Crawford, W. Oliver, J. W. Kysar , J. Hone, “High-strength chemical-vapor-deposited graphene and grain boundaries,” Science, vol. 340, no. 6136, pp. 1074–1076, (2013). doi: 10.1126/science.1235126.
[34] B. Mortazavi and G. Cuniberti, “Mechanical properties of polycrystalline boron-nitride nanosheets,” RSC Advances, vol. 4, no. 37, pp. 19137–19143, (2014). doi: 10.1039/c4ra01103a.
[35] B. Mortazavi and G. Cuniberti, “Atomistic modeling of mechanical properties of polycrystalline graphene,” Nanotechnology, vol. 25, no. 21, (2014).  doi: 10.1088/0957-4484/25/21/215704.
[36] Y. Wei, H. Wang, X. Lu, X. Fan, H. Wei, “Tensile mechanical properties of c-BN thin layers under tension: A molecular dynamics simulation,” Computational Materials Science, vol. 131, pp. 315–320, (2017). doi: 10.1016/j.commatsci.2017.01.046.
[37] H. Bao, Y. Huang, Z. Yang, Y. Sun, Y. Bai, P. K. Chu, K. Xu, F. Ma “Molecular Dynamics Simulation of Nanocrack Propagation in Single-Layer MoS2 Nanosheets,” The Journal of Physical Chemistry C, vol. 122, no. 2, pp. 1351–1360, (2018). doi: 10.1021/acs.jpcc.7b10094.
[38] R. K. Zahedi, A. H. N. Shirazi, P. Alimouri, N. Alajlan, T. Rabczuk, “Mechanical properties of graphene-like BC3; a molecular dynamics study,” Computational Materials Science, vol. 168, no. May, pp. 1–10, (2019), doi: 10.1016/j.commatsci.2019.05.053.
[39] A. Dadrasi, S. Fooladpanjeh, and A. Alavi Gharahbagh, “Interactions between HA/GO/epoxy resin nanocomposites: optimization, modeling and mechanical performance using central composite design and genetic algorithm,” Journal of the Brazilian Society of Mechanical Sciences and Engineering, vol. 41, no. 2, (2019). doi: 10.1007/s40430-019-1564-7.
[40] A. Dadrasi, A. R. Albooyeh, S. Fooladpanjeh, M. D. Shad, M. Beynaghi, “RSM and ANN modeling of the energy absorption behavior of steel thin-walled columns: a multi-objective optimization using the genetic algorithm,” Journal of the Brazilian Society of Mechanical Sciences and Engineering, vol. 42, no. 11, (2020). doi: 10.1007/s40430-020-02643-5.
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