Article, Strain-Rate-Dependent Tensile Deformation and Fracture of Monolayer Amorphous Graphene: A Reactive Molecular Dynamics Study
Strain-Rate-Dependent Tensile Deformation and Fracture of Monolayer Amorphous Graphene: A Reactive Molecular Dynamics Study
DOI:
https://doi.org/10.65273/hhit.jna.2026.2.3.054Keywords:
Amorphous graphene, ReaxFF, Molecular dynamics, Strain-rate sensitivity, Tensile fracture, Mechanical propertiesAbstract
Amorphous graphene (a-graphene) a 2D carbon network with short-range order but no long-range periodicity holds promise for flexible electronics and nanocoatings, yet its rate-dependent mechanics remain unclear. Reactive molecular dynamics (MD) simulations using the ReaxFF potential investigated the tensile deformation and fracture of monolayer a-graphene at 300 K. The stress–strain behavior exhibits linear elasticity, non-linear yielding, and abrupt fracture. At a baseline strain rate of ε̇ ≈ 10⁹ s⁻¹, the effective Young’s modulus is 345.2 GPa (~1/3 of pristine graphene) due to topological disorder and non-hexagonal (5-7-8) ring defects. Increasing the strain rate 2.5-fold to ε̇ ≈ 2.5 × 10⁹ s⁻¹ elevates the ultimate tensile strength from 138.2 to 158.0 GPa and fracture strain from 0.0933 to 0.1158. Failure initiates via stress concentration at under-coordinated defects, leading to micro-void nucleation, coalescence, and brittle cleavage. This rate sensitivity stems from competition between loading rate and thermal relaxation of strained C–C bonds
Downloads
References
[1] A.C.T. van Duin, S. Dasgupta, F. Lorant, W.A. Goddard, (2001). ReaxFF: a reactive force field for hydrocarbons. J. Phys. Chem. A, 105(41), 9396–9409. https://doi.org/10.1021/jp004368u
[2] A.C. Ferrari, F. Bonaccorso, V. Fal’ko, K.S. Novoselov, S. Roche, P. Bøggild, et al., (2015). Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems. Nanoscale, 7(11), 4598–4810. https://doi.org/10.1039/c4nr01600a
[3] O.C. Compton, S.T. Nguyen, (2010). Graphene oxide, highly reduced graphene oxide, and graphene: Versatile building blocks for carbon-based materials. Small, 6(6), 711–723. https://doi.org/10.1002/smll.200901934
[4] X. Wang, L. Zhi, K. Müllen, (2008). Transparent, conductive graphene electrodes for dye-sensitized solar cells. Nano Lett., 8(1), 323–327. https://doi.org/10.1021/nl072838r
[5] J.B. Wu, H.A. Becerril, Z.N. Bao, Z.F. Liu, Y.S. Cheng, P. Peumans, (2008). Organic solar cells with solution-processed graphene transparent electrodes. Appl. Phys. Lett., 92(26), 263302. https://doi.org/10.1063/1.2924771
[6] Q. Liu, Z.F. Liu, X.Y. Zhang, N. Zhang, L.Y. Yang, S.G. Yin, Y. Chen, (2008). Organic photovoltaic cells based on an acceptor of soluble graphene. Appl. Phys. Lett., 92(22), 223303. https://doi.org/10.1063/1.2938865
[7] W.J. Hong, Y.X. Xu, G.W. Lu, C. Li, G.Q. Shi, (2008). Transparent graphene/PEDOT–PSS composite films as counter electrodes of dye-sensitized solar cells. Electrochem. Commun., 10(10), 1555–1558. https://doi.org/10.1016/j.elecom.2008.08.007
[8] X.L. Li, X.R. Wang, L. Zhang, S.W. Lee, H.J. Dai, (2008). Chemically derived ultrasmooth graphene nanoribbon semiconductors. Science, 319(5867), 1229–1232. https://doi.org/10.1126/science.1150878
[9] L.F. Mao, X.J. Li, Z.O. Wang, J.Y. Wang, (2008). The gate leakage current in graphene field-effect transistor. IEEE Electron Device Lett., 29(9), 1047–1049. https://doi.org/10.1109/LED.2008.2001475
[10] Y.K. Yoon, G.L. Fiori, S.M. Hong, G. Iannaccone, J. Guo, (2008). Performance Comparison of Graphene Nanoribbon FETs With Schottky Contacts and Doped Reservoirs. IEEE Trans. Electron Devices, 55(9), 2314–2323. https://doi-org.dbvista.idm.oclc.org/10.1109/TED.2008.928021
[11] C. Józsa, T. Maassen, M. Popinciuc, P.J. Zomer, A. Veligura, H.T. Jonkman, B.J. van Wees, (2009). Linear scaling between momentum and spin scattering in graphene. Phys. Rev. B, 80(24), 241403(R). https://doi.org/10.1103/PhysRevB.80.241403
[12] V. Ryzhii, M. Ryzhii, A. Satou, T. Otsuji, (2008). Current-voltage characteristics of a graphene nanoribbon field-effect transistor. J. Appl. Phys., 103(9), 094510. https://doi.org/10.1063/1.2917284
[13] Y. Lin, F. Ding, B.I. Yakobson, (2008). Hydrogen storage by spillover on graphene as a phase nucleation process. Phys. Rev. B, 78(4), 041402. https://doi.org/10.1103/PhysRevB.78.041402
[14] N. Park, S. Hong, G. Kim, S.H. Jhi, (2007). Computational study of hydrogen storage characteristics of covalent-bonded graphenes. J. Am. Chem. Soc., 129(29), 8999–9003. https://doi.org/10.1021/ja0703527
[15] M.D. Stoller, S. Park, Y. Zhu, J. An, R.S. Ruoff, (2008). Graphene-based ultracapacitors. Nano Lett., 8(10), 3498–3502. https://doi.org/10.1021/nl802558y
[16] S.R.C. Vivekchand, C.S. Rout, K.S. Subrahmanyam, A. Govindaraj, C.N.R. Rao, (2008). Graphene-based electrochemical supercapacitors. J. Chem. Sci., 120(1), 9–13. https://doi.org/10.1007/s12039-008-0002-7
[17] F. Scarpa, S. Adhikari, A. S. Phani, (2009). Effective elastic mechanical properties of single layer graphene sheets. Nanotechnol., 20(6), 065709. https://doi.org/10.1088/0957-4484/20/6/065709
[18] C. Lee, X. Wei, J.W. Kysar, J. Hone, (2008). Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene. Science, 321(5887), 385–388. https://doi.org/10.1126/science.1157996
[19] H.C. Schniepp, J.L. Li, M.J. McAllister, H. Sai, M. Herrera-Alonso, D.H. Adamson, et al., (2006). Functionalized single graphene sheets derived from splitting graphite oxide. J. Phys. Chem. B, 110(17), 8535–8539. https://doi.org/10.1021/jp060936f
[20] M.J. McAllister, J.L. Li, D.H. Adamson, H.C. Schniepp, A.A. Abdala, J. Liu, et al., (2007). Single sheet functionalized graphene by oxidation and thermal expansion of graphite. Chem. Mater., 19(18), 4396–4404. https://doi.org/10.1021/cm0630800
[21] S. Stankovich, R.D. Piner, S.T. Nguyen, R.S. Ruoff, (2006). Synthesis and exfoliation of isocyanate-treated graphene oxide nanoplatelets. Carbon, 44(15), 3342–3347. https://doi.org/10.1016/j.carbon.2006.06.004
[22] T. Zhang, Q. Xue, S. Zhang, M. Dong, (2012). Theoretical approaches to graphene and graphene-based materials. Nano Today, 7(3), 180–200. https://doi.org/10.1016/j.nantod.2012.04.006
[23] R. Faccio, P.A. Denis, H. Pardo, C. Goyenola, A.W. Mombrú, (2009). Mechanical properties of graphene nanoribbons. J. Phys.: Condens. Matter, 21(28), 285304. https://doi.org/10.1088/0953-8984/21/28/285304
[24] C. Gómez-Navarro, M. Burghard, K. Kern, (2008). Elastic Properties of Chemically Derived Single Graphene Sheets. Nano Lett., 8(7), 2045–2049. https://doi.org/10.1021/nl801384y
[25] K. Min, N.R. Aluru, (2011). Mechanical properties of graphene under shear deformation. Appl. Phys. Lett., 98(1), 013113. https://doi.org/10.1063/1.3534787
[26] S. Zhao, J. Xue, (2013). Mechanical properties of hybrid graphene and hexagonal boron nitride sheets as revealed by molecular dynamic simulations. J. Phys. D: Appl. Phys., 46(13), 135303. https://doi.org/10.1088/0022-3727/46/13/135303
[27] C.D. Reddy, S. Rajendran, K.M. Liew, (2006). Equilibrium configuration and continuum elastic properties of finite sized graphene. Nanotechnol., 17(3), 864–870. https://doi.org/10.1088/0957-4484/17/3/042
[28] Y.Y. Zhang, Y.T. Gu, (2013). Mechanical properties of graphene: Effects of layer number, temperature and isotope. Comput. Mater. Sci., 71, 197–200. https://doi.org/10.1016/j.commatsci.2013.01.032
[29] O.C. Compton, S.W. Cranford, K.W. Putz, Z. An, L.C. Brinson, M.J. Buehler, S.T. Nguyen, (2012). Tuning the mechanical properties of graphene oxide paper and its associated polymer nanocomposites by controlling cooperative intersheet hydrogen bonding. ACS Nano, 6(3), 2008–2019. https://doi.org/10.1021/nn202928w
[30] J.T. Paci, T. Belytschko, G.C. Schatz, (2007). Computational studies of the structure, behavior upon heating and mechanical properties of graphite oxide. J. Phys. Chem. C, 111(49), 18099–18111. https://doi.org/10.1021/jp075799g
[31] P. Nayebi, E. Zaminpayma, (2016). A molecular dynamic simulation study of mechanical properties of graphene–polythiophene composite with Reax force field. Phys. Lett. A, 380(4), 628–633. https://doi.org/10.1016/j.physleta.2015.11.026
[32] I.W. Frank, D.M. Tanenbaum, A.M. van der Zande, P.L. McEuen, (2007). Mechanical properties of suspended graphene sheets. J. Vac. Sci. Technol. B, 25(6), 2558–2561. https://doi.org/10.1116/1.2789446
[33] Y. W. Sun, D. G. Papageorgiou, C. J. Humphreys, D. J. Dunstan, P. Puech, J. E. Proctor, C. Bousige, D. Machon, A. San-Miguel, (2021). Mechanical Properties of Graphene. Appl. Phys. Rev. 8, 021310.
https://doi.org/10.1063/5.0040578
[34] S. Stankovich, D.A. Dikin, G.H.B. Dommett, K. M. Kohlhaas, E.J. Zimney, E.A. Stach, et al., (2006). Graphene-based composite materials. Nat., 442(7100), 282–286. https://doi.org/10.1038/nature04969
[35] T. Ramanathan, A.A. Abdala, S. Stankovich, D.A. Dikin, M. Herrera-Alonso, R.D. Piner, et al., (2008). Functionalized graphene sheets for polymer nanocomposites. Nat. Nanotechnol., 3(6), 327–331. https://doi.org/10.1038/nnano.2008.96
[36] J. Longun, O.J. Iroh, (2012). Nano-graphene/polyimide composites with extremely high rubbery plateau modulus. Carbon, 50(5), 1823–1832. https://doi.org/10.1016/j.carbon.2011.12.032
[37] D. Nguyen-Trong, (2020). Z-AXIS deformation method to investigate the influence of system size, structure phase transition on mechanical properties of bulk nickel. Mater. Chem. Phys., 252, 123275. https://doi.org/10.1016/j.matchemphys.2020.123275
[38] D. Nguyen Trong, V. Cao Long, Ş. Ţălu, (2023). The influence of shape and matrix size on the mechanical properties of the 2D epoxy thin film by Monte Carlo simulation method. AIP Adv., 13(1), 015209. https://doi.org/10.1063/5.0138329
[39] S. Plimpton, (1995). Fast Parallel Algorithms for Short-Range Molecular Dynamics. J. Comput. Phys., 117(1), 1–19. https://doi.org/10.1006/jcph.1995.1039
[40] S. G. Srinivasan, A.C.T. van Duin, P. Ganesh, (2015). Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene. J. Phys. Chem. A, 119(4), 571–580. https://doi.org/10.1021/jp510274e
Downloads
Published
Data Availability Statement
The data that support the findings of this study are available from the corresponding author upon reasonable request
Issue
Section
License
Copyright (c) 2026 Dien Nguyen Dac, Dung Nguyen Trong, Umut Saraç (Author)
This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
1. Grant of License
The Author(s) hereby grant to the Publisher a non-exclusive, perpetual, worldwide, royalty-free, and irrevocable license to publish, reproduce, distribute, and display the Work in all forms and media, whether now known or hereafter developed. This includes but is not limited to print, online, and digital formats. The Publisher may also license the Work to third parties for inclusion in databases, repositories, and other platforms.
2. Author's Warranties
-The Author(s) warrant and represent that:
-The Work is an original creation of the Author(s).
-The Author(s) have the full power and authority to enter into this Agreement and to grant the rights granted herein.
-The Work has not been previously published or licensed for publication in any other journal or book.
-The Work does not infringe upon any copyright, trademark, privacy right, or other proprietary right of any third party.
-All necessary permissions for the use of third-party materials (e.g., figures, tables) have been obtained by the Author(s) and are properly credited in the Work
3. Author's Rights
-The Author(s) retain the following rights:
-The right to use the Work for their own personal, academic, and research purposes, including posting it on their personal website or institutional repository, provided that the published version is not used and the original publication is acknowledged.
-The right to include the Work, in part or in full, in future works of their own (e.g., books, dissertations), provided that proper credit is given to the original publication in this journal.
Journal of Nanomaterials and Applications (JNA)
Add: 14-15A, 7th floor, Charmvit Tower building, 117 Tran Duy Hung, Trung Hoa, Hanoi, 100000, Vietnam
Phone: 084+0904526939 Email: jna.com.vn@gmail.com / jna@jna.com.vn Website: jna.com.vn
