Failure Analysis of Graphene Sheets with Multiple Stone-Thrower-Wales Defects Using Molecular-Mechanics Based Nonlinear Finite Element Models

Year 2018, , 19 - 24, 28.03.2018

Cengiz Baykasoglu Ata Mugan

https://doi.org/10.17350/HJSE19030000073

Abstract

Experimental studies show that Stone-Thrower-Wales STW defects generally exist in graphene sheets GSs and these defects considerably affect the fracture strength of GSs. Thus, prediction of failure modes of GSs with STW defects is useful for design of graphene based nanomaterials. In this paper, effects of multiple STW defects on fracture behavior of GSs are investigated by employing molecular mechanics based nonlinear finite element models. The modified Morse potential is used to define the non-linear characteristic of covalent bonds between carbon atoms and geometric nonlinearity effects are considered in models. Different tilting angles of STW defects are considered in simulations. The analysis results showed that the fracture strength of GSs strongly depends on tilting angle of multiple STW defects and the STW defects cause significant strength loss in GSs. The crack initiation and propagation are also studied and brittle failure characteristics are observed for all samples. The results obtained from this study provide some insights into design of GS based-structures with multiple STW defects.

Keywords

Graphene sheet, Stone-Thrower-Wales 5-7-7-5 defects, Fracture, Tilting angle, Molecular mechanic

References

• Lee, G. D., Wang, C. Z., Yoon, E., Hwang, N. M., Kim, D. Y., & Ho, K. M. Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers. Physical review letters 95(20) (2005) 205501.
• Lusk, M. T., & Carr, L. D. Creation of graphene allotropes using patterned defects. Carbon 47(9) (2009) 2226-2232.
• Sun, Y. J., Ma, F., Ma, D. Y., Xu, K. W., & Chu, P. K. Stress- induced annihilation of Stone–Wales defects in graphene nanoribbons. Journal of Physics D: Applied Physics 45(30) (2012) 305303.
• Nardelli, M. B., Yakobson, B. I., & Bernholc, J. Mechanism of strain release in carbon nanotubes. Physical Review B 57(8) (1998) R4277.
• Nardelli, M. B., Yakobson, B. I., & Bernholc, J. Brittle and ductile behavior in carbon nanotubes. Physical review letters 81(21) (1998) 4656.
• Zhang, T., Li, X., & Gao, H. Fracture of graphene: a review. International Journal of Fracture 1-31 (2015).
• Xu, L., Wei, N., & Zheng, Y. Mechanical properties of highly defective graphene: from brittle rupture to ductile fracture. Nanotechnology 24(50) (2013)505703.
• Cao, G. Atomistic studies of mechanical properties of graphene. Polymers 6(9) (2014) 2404-2432.
• Ansari, R., Motevalli, B., Montazeri, A., & Ajori, S. Fracture analysis of monolayer graphene sheets with double vacancy defects via MD simulation. Solid State Communications 151(17) (2011) 1141-1146.
• Yanovsky, Y. G., Nikitina, E. A., Karnet, Y. N., & Nikitin, S. M. Quantum mechanics study of the mechanism of deformation and fracture of graphene. Physical Mesomechanics 12(5) (2009) 254-262.
• Troya, D., Mielke, S. L., & Schatz, G. C. Carbon nanotube fracture–differences between quantum mechanical mechanisms and those of empirical potentials. Chemical Physics Letters 382(1) (2003) 133-141.
• Chandra, N., Namilae, S., & Shet, C. Local elastic properties of carbon nanotubes in the presence of Stone-Wales defects. Physical Review B 69(9) (2004) 094101.
• Mielke, S. L., Troya, D., Zhang, S., Li, J. L., Xiao, S., Car, R., Ruoff, R.S., Schatz, G. C., & Belytschko, T. The role of vacancy defects and holes in the fracture of carbon nanotubes. Chemical Physics Letters 390(4) (2004) 413- 420.
• Belytschko, T., Xiao, S. P., Schatz, G. C., & Ruoff, R. S. Atomistic simulations of nanotube fracture. Physical Review B 65(23) (2002) 235430.
• Wang, M. C., Yan, C., Ma, L., Hu, N., & Chen, M. W. Effect of defects on fracture strength of graphene sheets. Computational Materials Science 54 (2012) 236-239.
• He, L., Guo, S., Lei, J., Sha, Z., & Liu, Z. The effect of Stone–Thrower–Wales defects on mechanical properties of graphene sheets–A molecular dynamics study. Carbon 75 (2014) 124-132.
• Tserpes, K. I., Papanikos, P., & Tsirkas, S. A. A progressive fracture model for carbon nanotubes. Composites Part B: Engineering 37(7) (2006) 662-669.
• Tserpes, K. I., & Papanikos, P. The effect of Stone–Wales defect on the tensile behavior and fracture of single-walled carbon nanotubes. Composite Structures 79(4) (2007) 581- 589.
• Xiao, J. R., Staniszewski, J., & Gillespie, J. W. Fracture and progressive failure of defective graphene sheets and carbon nanotubes. Composite structures 88(4) (2009) 602-609.
• Xiao, J. R., Staniszewski, J., & Gillespie, J. W. Tensile behaviors of graphene sheets and carbon nanotubes with multiple Stone–Wales defects. Materials Science and Engineering: A, 527(3) (2010) 715-723.
• Moshrefzadeh-Sani, H., Saboori, B., & Alizadeh, M. A Continuum Model For Stone-wales Defected Carbon Nanotubes. International Journal of Engineering- Transactions C: Aspects 28(3) (2015) 433.
• Wang, S. P., Guo, J. G., & Zhou, L. J. Influence of Stone– Wales defects on elastic properties of graphene nanofilms. Physica E: Low-dimensional Systems and Nanostructures 48 (2013) 29-35.
• Baykasoglu, C., & Mugan, A. Nonlinear fracture analysis of single-layer graphene sheets. Engineering Fracture Mechanics 96 (2012) 241-250.
• Baykasoglu, C., Kirca, M., & Mugan, A. Nonlinear failure analysis of carbon nanotubes by using molecular-mechanics based models. Composites Part B: Engineering 50 (2013) 150-157.
• Baykasoglu, C., & Mugan, A. Coupled molecular/continuum mechanical modeling of graphene sheets. Physica E: Low- dimensional Systems and Nanostructures 45 (2012) 151- 161.
• Odegard, G. M., Gates, T. S., Nicholson, L. M., & Wise, K. E. Equivalent-continuum modeling of nano-structured materials. Composites Science and Technology 62(14) (2002) 1869-1880.
• Li, C., & Chou, T. W. A structural mechanics approach for the analysis of carbon nanotubes. International Journal of Solids and Structures 40(10) (2003) 2487-2499.
• Baykasoglu, C., & Mugan, A. Dynamic analysis of single- layer graphene sheets. Computational Materials Science 55 (2012) 228-236.
• Liu, G. R., & Quek, S. S. The finite element method: a practical course. Butterworth-Heinemann, 2013.
• Tserpes K I and Papanikos P. Finite element modeling of single-walled carbon nanotubes Composites Part B 36 (2005) 468–477.
• Baykasoglu, C., Icer, E., Celebi, A. T., & Mugan, A. Nonlinear fracture analysis of carbon nanotubes with stone- wales defects, 3rd South-East European Conference on Computational Mechanics, SEECCM 2013; Kos Island; Greece; 12 June 2013, (2013) 446-454.
• Stone, A. J., & Wales, D. J. Theoretical studies of icosahedral C 60 and some related species. Chemical Physics Letters, 128(5) (1986) 501-503.
• Thrower, P.A. The study of defects in graphite by transmission electron microscopy. Chemistry and Physics of Carbon 5 (1969) 217–320.
• Zhang, P., Lammert, P. E., & Crespi, V. H. Plastic deformations of carbon nanotubes. Physical Review Letters, 81(24) (1998) 5346.