Residual strain in graphene: Study of temperature and crack effect

Document Type : Article

Authors

1 Faculty of Engineering, University of Shahreza, Isfahan, P.O. Box 86149-56841, Iran.

2 Faculty of Basic Sciences, University of Shahreza, Isfahan, P.O. Box 86149-56841, Iran.

Abstract

Graphene is a thin sheet with special properties and complicated mechanical behavior. It’s important to study graphene experimentally and theoretically. Stone–Wales defects, cracks and atom vacancy are popular defects in carbon allotropes especially in graphene. In this paper, residual strain in graphene was discussed. At first, stress-strain curve of non-defected graphene sheet was obtained using molecular dynamics simulation and effect of temperature on mechanical properties of graphene was obtained. Then, four different cracks were considered in center of graphene sheets. Stress-strain curves of defected graphene sheets with different tension strain rates were plotted. The results showed that cracks lead to the graphene to fracture sooner. Also, increasing temperature lead to the Young’s modulus of graphene decreases and graphene fractured at lower strain. On the other hand, residual strain of non-defected and cracked graphene increased by increasing temperature from 200 K to 1200 K. It means that graphene had more plasticity behavior by increasing temperature.

Keywords

Main Subjects


1. Xin, G., Yao, T., Sun, H., et al. Highly thermally conductive and mechanically strong graphene _bers", Science, 349, pp. 1083-1087 (2015). 2. Kianpour, B., Salehi, Z., and Fatemi, S. Highly enhanced loading quality of curcumin onto carboxylated folate graphene oxide", Scientia Iranica, In Press, (2018). 3. Xiang, R., Hu, K., Grant, A.M., et al. Ultrarobust transparent cellulose nanocrystal-graphene membranes with high electrical conductivity", Advanced Materials, 28, pp. 1501-1509 (2016). 4. Rezania, H., Goli, S., and Jazideh, A. Electrical conductivity of doped armchair graphene nanoribbon in the presence of gap parameter", Scientia Iranica, 25(3), pp. 1808-1814 (2018). 5. Mohammadzadeh Honarvar, F., Pourabbas, B., Salami Hosseini, M., Kharazi, M., and Erfan-Niya, H. Molecular dynamics simulation: The e_ect of graphene on the mechanical properties of epoxy based photoresist: SU8", Scientia Iranica, 25(3), pp. 1879-1890 (2018). 6. Lee, C., Wei, X., Kysar, J.W., and Hone J. Measurement of the elastic properties and intrinsic strength of monolayer graphene", Science, 321, pp. 385-388 (2008). 7. Shuaiwei, W. and Baocheng. Y. Large-scale molecular simulations on the mechanical response and failure behavior of a defective Graphene: Cases of 5-8-5 defects", Scienti_c Reports, 5, 14957 (2015). 8. Iinchun, H., Siusiu, G., and Jincheng, L. The e_ect of stone-thrower-Wales defects on mechanical properties of graphene sheets - A molecular dynamics study", Carbon, 75, pp. 124-132 (2014). 9. Rajasekaran, G., Prarthana, N., and Avinash, P. E_ect of point and line defects on mechanical and thermal properties of graphene: A review", Critical Reviews in Solid State and Materials Sciences, 41, pp. 47-71 (2016). 10. Liu, L., Qing, M., and Wang, Y. Defects in graphene: Generation, healing, and their e_ects on the properties of graphene: A review", Journal of Materials Science & Technology, 31, pp. 599-606 (2015). 11. Yoon, K., Ostadhossein, A., and Van Duin, A. Atomistic-scale simulations of the chemomechanical behavior of graphene under nanoprojectile impact", Carbon, 99, pp. 58-64 (2016). 12. Jiang, Z., Lin, R., Yu, P., and Liu, Y. The chiralitydependent fracture properties of single-layer graphene sheets: Molecular dynamics simulations and _nite element method", Journal of Applied Physics, 122, 025110 (2017). 13. Lea, M. and Batra, R.C. Single-edge crack growth in graphene sheets under tension", Computational Materials Science, 69, pp. 381-388 (2013). 14. Fan, N., Ren, Z., and Jing, G. Numerical investigation of the fracture mechanism of defective graphene sheets", Materials, 10(2), p. 164 (2017). 15. Theodosiou, T.C. and Saravanous, D.A. Numerical simulation of graphene fracture using molecular mechanics based nonlinear _nite elements", Computational Materials Science, 82, pp. 56-65 (2014). 16. Tuleubekov, K. and Volokh, K.Y. Strength of graphene in biaxial tension", European Journal of Mechanics A/Solids, 39, pp. 291-297 (2013). 17. Wang, M.C., Yan, C., and Ma, L. E_ect of defects on fracture strength of graphene sheets", Computational Materials Science, 54, pp. 236-239 (2012). 18. Jia-Lin, T., Shi-Hua, T., and Yu-Jen, T. Characterizing the fracture parameters of a graphene sheet using atomistic simulation and continuum mechanics", M. Motamedi and A. Esfandiarpour/Scientia Iranica, Transactions F: Nanotechnology 26 (2019) 1973{1979 1979 International Journal of Solids and Structures, 47, pp. 503-509 (2010). 19. Yong, G., Hong-Xiang, S., Yi-Jun, G., and Gan-He, Z. Finite temperature e_ect on mechanical properties of graphene sheets with various grain boundaries", Chin. Phys. B., 25(6), p. 066104 (2016). 20. Li, C. and Chou, T.W. A structural mechanics approach for the analysis of carbon nanotube", Int. J. Solids Struct., 40, pp. 2487-2499 (2003). 21. Dewapriya, M., Srikantha Phani, A., and Rajapakse, R. Inuence of temperature and free edges on the mechanical properties of graphene", Modelling Simul. Mater. Sci. Eng., 21, p. 065017 (2013). 22. Stuart, S.J., Tutein, A.B., and Harrison, J.A. A reactive potential for hydrocarbons with intermolecular interactions", J. Chem. Phys., 112, pp. 6472-6486 (2000). 23. Zhao, H., Min, K., and Aluru N. Size and chirality dependent elastic properties of graphene nanoribbons under uniaxial tension", Nano Lett., 9(8), pp. 3012- 3015 (2009). 24. Shenderova, O.A. and Brenner, D.W Atomistic modeling of the fracture of polycrystalline diamond", Phys. B., 61(6), pp. 3877-3888 (2000). 25. Daniel Cooper, R. Experimental review of graphene", Condensed Matter Physics, p. 501686 (2012). 26. Kelly, B.T. Physics of graphite", Applied Science, 1st Edn., Springer, London, UK, pp. 321-377 (1981). 27. Reddy, C.D., Rajendran, S., and Liew, K.M. Equilibrium con_guration and continuum elastic properties of _nite sized graphene", Nanotechnology, 17, pp. 864- 870 (2006). 28. Shokrieh, M.M. and Ra_ee, R. Prediction of Young's modulus of graphene sheets and carbon nanotubes using nanoscale continuum mechanics approach", Mater. Des., 31, pp. 790-795 (2010). 29. Arroyo, M. and Belytschko, T. Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy- Born rule", Phys. Rev. B, 69, p. 115415 (2004). 30. Kudin, K.N. and Scuseria, G.E. C2F, BN, and C nanoshell elasticity from ab initio computations", Phys. Rev. B., 64, p. 235406 (2001). 31. Lier, G.V., et al. Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene", Chem. Phys. Lett., 326, pp. 181-185 (2000). 32. Liu, F., Ming, P., and Li, J. Ab initio calculation of ideal strength and phonon instability of graphene under tension", Phys. Rev. B, 76, ID. 064120 (2007). 33. Gao, Y. and Hao, P. Mechanical properties of monolayer graphene under tensile and compressive loading", Physica E, 41, pp. 1561-1566 (2009). 34. Yanovsky, Y.G. et al. Quantum mechanics study of the mechanism of deformation and fracture of graphene", Phys. Mesomech., 12(5-6), pp. 254-262 (2009). 35. Ni, Z. and Bu, H. Anisotropic mechanical properties of graphene sheets from molecular dynamics", Physica B., 405, pp. 1301-1306 (2010). 36. Tsai, J.L. and Tu, J.F. Characterizing mechanical properties of graphite using molecular dynamics simulation", Mater. Des., 31, pp. 194-199 (2010). 37. Georgantzinos, S.K., Giannopoulos, G.I., and Anifantis, N.K. Numerical investigation of elastic mechanical properties of graphene structures", Mater. Des., 31, pp. 4646-4654 (2010). 38. Zhang, Y. and Pan, C. Measurements of mechanical properties and number of layers of graphene from nanoindentation", Diamond & Related Materials, 24, pp. 1-5 (2012). 39. Zhang, Y.Y. and Gu, Y.T. Mechanical properties of graphene: E_ects of layer number, temperature and isotope", Computational Materials Science, 71, pp. 197-200 (2013).