Abstract
Graphene has been researched intensively due to its outstanding mechanical and electrical properties. However, understanding of its behavior in atomic scale is still lacking because of difficulties in experimental methods at this small scale. In this study, molecular dynamics simulation was conducted to evaluate the mechanical behavior and properties of graphene by indenting a spherical rigid tip onto circular graphene flakes. Circular graphene flakes with a diameter of 17 nm were modeled and its elastic modulus was examined with respect to the number of graphene layers. As a result, it was found that the elastic modulus of graphene ranged from 0.92 to 1.08 TPa. In addition, fracture of graphene appeared at a lower indentation depth for the multi-layer graphene compared to that of a single-layer graphene.
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Mak, K. F., Sfeir, M. Y., Wu, Y., Lui, C. H., Misewich, J. A., and Heinz, T. F., “Measurement of the Optical Conductivity of Graphene,” Physical Review Letters, Vol. 101, No. 19, Paper No. 196405, 2008.
Mattevi, C., Eda, G., Agnoli, S., Miller, S., Mkhoyan, K. A., et al., “Evolution of Electrical, Chemical, and Structural Properties of Transparent and Conducting Chemically Derived Graphene Thin Films,” Advanced Functional Materials, Vol. 19, No. 16, pp. 2577–2583, 2009.
Balandin, A. A., “Thermal Properties of Graphene and Nanostructured Carbon Materials,” Nature Materials, Vol. 10, No. 8, pp. 569–581, 2011.
Lin, L.-Y., Kim, D.-E., Kim, W.-K., and Jun, S.-C., “Friction and Wear Characteristics of Multi-Layer Graphene Films Investigated by Atomic Force Microscopy,” Surface and Coatings Technology, Vol. 205, No. 20, pp. 4864–4869, 2011.
Thangavel, E., Ramasundaram, S., Pitchaimuthu, S., Hong, S. W., Lee, S. Y., et al., “Structural and Tribological Characteristics of Poly (Vinylidene Fluoride)/Functionalized Graphene Oxide Nanocomposite Thin Films,” Composites Science and Technology, Vol. 90, pp. 187–192, 2014.
Kim, H.-J., Yoo, S.-S., and Kim, D.-E., “Nano-Scale Wear: A Review,” Int. J. Precis. Eng. Manuf., Vol. 13, No. 9, pp. 1709–1718, 2012.
Penkov, O., Kim, H.-J., Kim, H.-J., and Kim, D.-E., “Tribology of Graphene: A Review,” Int. J. Precis. Eng. Manuf., Vol. 15, No. 3, pp. 577–585, 2014.
Bae, S., Kim, H., Lee, Y., Xu, X., Park, J.-S., et al., “Roll-to-Roll Production of 30-Inch Graphene Films for Transparent Electrodes,” Nature Nanotechnology, Vol. 5, No. 8, pp. 574–578, 2010.
Miao, X., Tongay, S., Petterson, M. K., Berke, K., Rinzler, A. G., et al., “High Efficiency Graphene Solar Cells by Chemical Do**,” Nano Letters, Vol. 12, No. 6, pp. 2745–2750, 2012.
Su, F.-Y., You, C., He, Y.-B., Lv, W., Cui, W., et al., “Flexible and Planar Graphene Conductive Additives for Lithium-Ion Batteries,” Journal of Materials Chemistry, Vol. 20, No. 43, pp. 9644–9650, 2010.
Kuilla, T., Bhadra, S., Yao, D., Kim, N. H., Bose, S., and Lee, J. H., “Recent Advances in Graphene based Polymer Composites,” Progress in Polymer Science, Vol. 35, No. 11, pp. 1350–1375, 2010.
Jeon, C.-H., Jeong, Y.-H., Seo, J.-J., Tien, H. N., Hong, S.-T., et al., “Material Properties of Graphene/Aluminum Metal Matrix Composites Fabricated by Friction Stir Processing,” Int. J. Precis. Eng. Manuf., Vol. 15, No. 6, pp. 1235–1239, 2014.
Gong, H. H., Park, S. H., Lee, S.-S., and Hong, S. C., “Facile and Scalable Fabrication of Transparent and High Performance Pt/Reduced Graphene Oxide Hybrid Counter Electrode for Dye-Sensitized Solar Cells,” Int. J. Precis. Eng. Manuf., Vol. 15, No. 6, pp. 1193–1199, 2014.
Kim, J.-H., Shim, B. S., Kim, H. S., Lee, Y.-J., Min, S.-K., et al., “Review of Nanocellulose for Sustainable Future Materials,” Int. J. Precis. Eng. Manuf.-Green Tech., Vol. 2, No. 2, pp. 197–213, 2015.
Jo, K., Lee, S., Kim, S.-M., In, J. B., Lee, S.-M., et al., “Stacked Bilayer Graphene and Redox-Active Interlayer for Transparent and Flexible High-Performance Supercapacitors,” Chemistry of Materials, Vol. 27, No. 10, pp. 3621–3627, 2015.
Kim, M., Lee, C., and Jang, J., “Fabrication of Highly Flexible, Scalable, and High-Performance Supercapacitors using Polyaniline/ Reduced Graphene Oxide Film with Enhanced Electrical Conductivity and Crystallinity,” Advanced Functional Materials, Vol. 24, No. 17, pp. 2489–2499, 2014.
Fang, M., Wang, K., Lu, H., Yang, Y., and Nutt, S., “Covalent Polymer Functionalization of Graphene Nanosheets and Mechanical Properties of Composites,” Journal of Materials Chemistry, Vol. 19, No. 38, pp. 7098–7105, 2009.
Zhao, X., Zhang, Q., Chen, D., and Lu, P., “Enhanced Mechanical Properties of Graphene-based Poly (Vinyl Alcohol) Composites,” Macromolecules, Vol. 43, No. 5, pp. 2357–2363, 2010.
Lee, C., Wei, X., Kysar, J. W., and Hone, J., “Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene,” Science, Vol. 321, No. 5887, pp. 385–388, 2008.
Poot, M. and van der Zant, H. S., “Nanomechanical Properties of Few-Layer Graphene Membranes,” Applied Physics Letters, Vol. 92, No. 6, Paper No. 063111, 2008.
Gao, Y. and Hao, P., “Mechanical Properties of Monolayer Graphene Under Tensile and Compressive Loading,” Physica E: Low-Dimensional Systems and Nanostructures, Vol. 41, No. 8, pp. 1561–1566, 2009.
Sakhaee-Pour, A., “Elastic Properties of Single-Layered Graphene Sheet,” Solid State Communications, Vol. 149, No. 1, pp. 91–95, 2009.
Zhang, Y. Y. and Gu, Y. T., “Mechanical Properties of Graphene: Effects of Layer Number, Temperature and Isotope,” Computational Materials Science, Vol. 71, pp. 197–200, 2013.
Pham, A. T., Barisik, M., and Kim, B., “Molecular Dynamics Simulations of Kapitza Length for Argon-Silicon and Water-Silicon Interfaces,” Int. J. Precis. Eng. Manuf., Vol. 15, No. 2, pp. 323–329, 2014.
Wu, Z.-W., Liu, G.-F., Song, S.-X., and Pan, S.-B., “Regeneration and Recycling of Waste Thermosetting Plastics based on Mechanical Thermal Coupling Fields,” Int. J. Precis. Eng. Manuf., Vol. 15, No. 12, pp. 2639–2647, 2014.
Choi, J., Chung, H., Yun, J.-H., and Cho, M., “Photo-Isomerization Effect of the Azobenzene Chain on the Opto-Mechanical Behavior of Nematic Polymer: A Molecular Dynamics Study,” Applied Physics Letters, Vol. 105, No. 22, Paper No. 221906, 2014.
Sung, I.-H., Han, H.-G., and Kong, H., “Nanomechanical Characteristics at an Ultra-Small Particle-Surface Contact Interface,” Journal of Mechanical Science and Technology, Vol. 24, No. 1, pp. 107–110, 2010.
Brenner, D. W., Shenderova, O. A., Harrison, J. A., Stuart, S. J., Ni, B., and Sinnott, S. B., “A Second-Generation Reactive Empirical Bond Order (REBO) Potential Energy Expression for Hydrocarbons,” Journal of Physics: Condensed Matter, Vol. 14, No. 4, pp. 783–802, 2002.
Neek-Amal, M., Asgari, R., and Tabar, M. R., “The Formation of Atomic Nanoclusters on Graphene Sheets,” Nanotechnology, Vol. 20, No. 13, Paper No. 135602, 2009.
Sung, I.-H. and Kim, D.-E., “Molecular Dynamics Simulation Study of the Nano-Wear Characteristics of Alkanethiol Self-Assembled Monolayers,” Applied Physics A, Vol. 81, No. 1, pp. 109–114, 2005.
Proffen, T., Page, K. L., McLain, S. E., Clausen, B., Darling, T. W., et al., “Atomic Pair Distribution Function analysis of Materials Containing Crystalline and Amorphous Phases,” Zeitschrift für Kristallographie-Crystalline Materials, Vol. 220, No. 12, pp. 1002–1008, 2005.
Thibert, S., Ghis, A., and Delaunay, M., “Mechanical Characterization of Ultrathin DLC Suspended Membranes for CMUT Applications,” Physics Procedia, Vol. 70, pp. 974–977, 2015.
Timoshenko, S. P. and Woinowsky-Krieger, S., “Theory of Plates and Shells,” McGraw-Hill, 2nd Ed., pp. 412–415, 1959.
Kalpakjian, S. and Schmid, S. R., “Manufacturing Processes for Engineering Materials,” Pearson Prentice Hall, 5th Ed., pp. 353–354, 2008.
Chang, S.-W., Nair, A. K., and Buehler, M. J., “Geometry and Temperature Effects of the Interfacial Thermal Conductance in Copperand Nickel-Graphene Nanocomposites,” Journal of Physics: Condensed Matter, Vol. 24, No. 24, Paper No. 245301, 2012.
Rafiee, J., Mi, X., Gullapalli, H., Thomas, A. V., Yavari, F., et al., “Wetting Transparency of Graphene,” Nature Materials, Vol. 11, No. 3, pp. 217–222, 2012.
Jiang, J.-W., Wang, J.-S., and Li, B., “Young’s Modulus of Graphene: A Molecular Dynamics Study,” Physical Review B, Vol. 80, No. 11, Paper No. 113405, 2009.
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Kim, HJ., Seo, KJ. & Kim, DE. Investigation of mechanical behavior of single- and multi-layer graphene by using molecular dynamics simulation. Int. J. Precis. Eng. Manuf. 17, 1693–1701 (2016). https://doi.org/10.1007/s12541-016-0196-4
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DOI: https://doi.org/10.1007/s12541-016-0196-4