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Manuscript ID : JSM-2203-1734 (R1) Visit : 406 Page: 174 - 184

https://doi.org/10.60664/jsm.2023.2031734

20.1001.1.20083505.2023.15.2.4.3

Article Type: Original Research

A Study on Stiffness of a Defective Rippled Graphene Using Molecular Dynamics Simulation

Subject Areas : Mechanical Engineering

Amin Hamzei 1 , Emad Jomehzadeh 2 , M Rezaeizadeh 3 , M Mahmoodi 4

1 - Department of Mechanical Engineering, Graduate University of Advanced Technology, Kerman, Iran
2 - Department of Mechanical Engineering, Graduate University of Advanced Technology, Kerman, Iran
3 - Department of Mechanical Engineering, Graduate University of Advanced Technology, Kerman, Iran
4 - Department of Mechanical Engineering, Shahid Bahonar University, Kerman, Iran

Received: 2023-02-25 Accepted : 2023-04-15 Published : 2023-06-01

Keywords: Mechanical Properties, Rippled Graphene, Molecular Dynamics Modeling, temperature, Defects,

Abstract :

Graphene without defects exhibits extraordinary mechanical properties, while defects such as vacancies and Stone-Wales usually impose a suffering effect on graphene's properties. On the other hand, strictly two-dimensional crystals are expected to be unstable due to the thermodynamic requirement for the existence of out-of-plane bending with interatomic interaction generating a mathematical paradox. This paper researches the fracture strength and the stretching stiffness of a rippled defective graphene that is placed under the loading pressure of uniaxial tensile. With the purpose of replicating a model for carbon atoms’ covalence bonding, a molecular dynamics simulation is carried out. This is sorted according to the adaptive intermolecular reactive bond order potential function. The degree of the temperature of the system throughout the experiment is contained through the Nose-Hoover thermostat. The software package large-scale atomic/molecular massively parallel simulator is utilized for the aim of simulation the desired bond formation in the graphene layer structure. The present study offers a physical insight into the mechanisms of topological mechanical defects of graphene, and we propose static ripples as one of the key elements to accurately understand the thermo-mechanics of graphene. The results revealed that the fracture strength of a rippled graphene is significantly reduced when it contains defects, and fracture stress and strain with different vacancy defects are presented and compared.

References:


  1. Novoselov K.S., Geim A.K., Morozov S.V., Jiang D., 2004, Electric Field Effect in Atomically Thin Carbon Films, Science Magazine.
    2.
  2. Babaei M., Kiarasi F., Tehrani M.S., Hamzei A., Mohtarami E., Asemi K., 2022, Three dimensional free vibration analysis of functionally graded graphene reinforced composite laminated cylindrical panel, Proceedings of The Institution of Mechanical Engineers, Part L, Journal of Materials: Design and Applications 236(8):1501-1514.
    3.
  3. Nouroozi Masir A., Darvizeh A., Zajkani A., 2019, Temperature effect on mechanical properties of top neck mollusk shells nano-composite by molecular dynamics simulations and nano-indentation experiments, Journal of Solid Mechanics 11(4): 902-917.
    4.
  4. Pei Q.X., Zhang Y.W., Shenoy V.B., 2010, A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene, Carbon 48: 898-904.
    5.
  5. Setoodeh A.R., Badjian H., Jahromi H.S., 2017, Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets, Journalof Molecular Modeling 23: 2.
    6.
  6. Li M., Deng T., Zheng B., 2019, Effect of defects on the mechanical and thermal properties of graphene, Nanomaterials 9: 347.
    7.
  7. Podlivaev A.I., Grishakov K.S., Katin, K.P., Maslov M.M., 2021, Stone–Wales bilayer graphene: structure, stability, and interlayer heat transfer, JETP Letters 114: 143-149.
    8.
  8. Pozrikidis C., 2009, Effect of the Stone–Wales defect on the structure and mechanical properties of single-wall carbon nanotubes in axial stretch and twist, Archive of Applied Mechanics 79: 113-123.
    9.
  9. Ghorbanpour Arani A., Jalaei M.H., 2016, Transient behavior of an orthotropic graphene sheet resting on orthotropic visco-Pasternak foundation, International Journal of Engineering Science 103: 97-113.
    10.
  10. Zheng B., Gu G.X., 2020, Machine learning-based detection of graphene defects with atomic precision, Nano-Micro Letters12: 181.
    11.
  11. Shirzadi Jahromi H., Mehdipour F., Firoozi G., 2021, Fracture analysis of vacancy defected nitrogen doped graphene sheets via MD simulations, Mapta Journal of Mechanical and Industrial Engineering 5(1): 18-23.
    12.
  12. Bedi D., Sharma S., Tiwari S.K., 2022, Effect of chirality and defects on tensile behavior of carbon nanotubes and graphene: Insights from molecular dynamics, Diamond and Related Materials 121: 108769.
    13.
  13. Shariati A., Golkarian A., Jabbarzadeh M., 2014, Investigation of vibrational behavior of perfect and defective carbon nanotubes using non–linear mass–spring model,Journal of Solid Mechanics 6(3): 255-264.
    14.
  14. Shi X., He X., Sun L., Liu X., 2022, Influence of defect number, distribution continuity and orientation on tensile strengths of the CNT-based networks: A molecular dynamics study, Nanoscale Research Letters 17: 15.
    15.
  15. Lee C., Wei X., Kysar J.W., 2008, Measurement of the elastic properties and intrinsic strength of monolayer graphene, Science 321: 385-388.
    16.
  16. Aljedani J., Chen M.J., Cox B.J., 2020, Variational model for a rippled graphene sheet, RSC Advances 10: 16016.
    17.
  17. Prabhakar S., Melnik R., 2016, Ripples in graphene sheets and nanoribbons, AST 100: 87-92.
    18.
  18. Friedrich M., Stefanelli U., 2020, Ripples in graphene: A variational approach, Communicationsin Mathematical Physics 379: 915-954.
    19.
  19. Jiang J.W., Wang J.S., Li B., 2009, Young’s modulus of graphene: a molecular dynamics study, Physical Review B 80: 113405.
    20.
  20. Yousefi F., Khoeini F., Rajabpour A., 2020, Thermal conductivity and thermal rectification of nanoporous graphene: A molecular dynamics simulation, International Journal of Heat and Mass Transfer 146: 118884.
    21.
  21. Xiang Y., Shen H., 2015, Shear buckling of rippled graphene by molecular dynamics simulation, Materials Today Communications 3: 149-155.
    22.
  22. Xiao J.R., Staniszewski J., Gillespie J.W., 2010, Tensile behaviors of graphene sheets and carbon nanotubes with multiple StoneWales defects, Materials Scienceand Engineering 527: 715-723.
    23.
  23. Kahara T., Koskinen P., 2020, Rippling of two-dimensional materials by line defects, Physical Review B 102: 075433.
    24.
  24. Rouhi S., 2019, On the mechanical properties of the graphdiyne nanotubes: a molecular dynamics investigation, Brazilian Journal of Physics 49: 654-666.
    25.
  25. Ghorbanpour Arani A., Kolahchi R., Zarei M., 2015, Visco-surface-nonlocal piezoelasticity effects on nonlinear dynamic stability of graphene sheets integrated with ZnO sensors and actuators using refined zigzag theory, Composite Structures 132: 506-526.
    26.
  26. Torabi Rad M., Foroutan M., 2022, Wettability of penta-graphene: A molecular dynamics simulation approach, The Journal of Physical Chemistry C 126(3): 1590-1599.
    27.
  27. Hamzei A., Hajiabadi H., Rad M.T., 2023, Wettability of net C, net W and net Y: a molecular dynamics simulation study, RSC Advances13(4): 2318-2328.
    28.
  28. Fang T.H., Chang W.J., Lin K.P., Shen S.T., 2014, Stability and wrinkling of defective graphene sheets under shear deformation, Current Applied Physics 14(4): 533-537.
    29.
  29. Ghorbanpour Arani A., Ebrahimi F., 2015, Modeling and Control of a Smart Single-Layer Graphene Sheet, Graphene - New Trends and Developments.
    30.
  30. Fasolino A., Los J.H., Katsnelson M.I., 2007, Intrinsic ripples in graphene, Nature Materials 6: 858-861.
    31.
  31. Xiang Y., Shen H., 2015, Shear buckling of rippled graphene by molecular dynamics simulation, Materials Today Communications 3: 149-155.
    32.
  32. Blees M.K., Barnard A.W., Rose P.A., Roberts S.P., McGill K.L., Huang P.Y., Ruyack A.R., Kevek J.W., Kobrin B., Muller D.A., McEuen P.L., 2015, Graphene kirigami, Nature524(7564): 204-207.
    33.
  33. Hamzei A., Jomehzadeh E., Rezaeizadeh M., 2019, Softening effect in stretching stiffness of a rippled graphene: molecular dynamics simulation, Journalof Mechanical Engineering 3(1): 89-94.
    34.
  34. Shenoy V.B., Reddy C.D., Ramasubramania A., Zhang Y.W., 2008, Edge-stress-induced warping of graphene sheets and nanoribbons, Physical Review Letters 101: 245501.
    35.
  35. Ansari R., Ajori S., Motevall B., 2012, Mechanical properties of defective single-layered graphene sheets via molecular dynamics simulation, Superlattices Microstruct 51(2): 274-289.
    36.
  36. Shen L., Shen H.S., Zhang C.L., 2010, Temperature-dependent elastic properties of single-layer graphene sheets, Materials and Design 31: 4445-4449.
    37.
  37. Chen M.Q., Quek S.S., Sha Z.D., Chiu C.H., Pei Q.X., Zhang Y.W., 2015, Effects of grain size, temperature and strain rate on the mechanical properties of polycrystalline graphene, a molecular dynamics study, Carbon 85: 135-146.
    38.
  38. Plimpton S., 1995, Fast parallel algorithms for short-range molecular dynamics, Journal of Computational Physics 117(1): 1-19.
    39.
  39. Stuart S.J., 2000, A reactive potential for hydrocarbons with intermolecular interactions, Journal of Chemical Physics 112: 6472-6486.
    40.
  40. Zhao H., Min K., Aluru N.R., 2009, Size and chirality dependent elastic properties of graphene nanoribbons under uniaxial tension, Nano Letters 9(8): 3012-3015.
    41.
  41. Humphrey W., Dalke A., Schulten K., 1996, Vmd: Visual molecular dynamics, The Journalof Molecular Graphics 14: 33-38.
    42.

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