On the prediction of graphene’s elastic properties with reactive empirical bond order potentials |
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| Affiliation: | 1. Laboratoire des Composites ThermoStructuraux, Univ. Bordeaux – CNRS – Herakles – CEA, 3 allée de la Boétie, 33600 Pessac, France;2. Institut des Science Moléculaires, Univ. Bordeaux – CNRS, Cours de la libération, 33400 Talence, France;3. MultiScale Material Science for Energy and Environment, CNRS-MIT, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United States;1. Nippon Filcon Co., Ltd., 2220 Ohmaru, Inagi-shi, Tokyo 206-8577, Japan;2. College of Bioscience and Biotechnology, Chubu University, 1200 Matsumoto-cho, Kasugai-shi, Aichi 487-8501, Japan;1. LMSE Laboratory, University of Bachir Ibrahimi, 34265 Bordj-Bou-Arréridj, Algeria;2. Laboratory of Surface and Interface Studies of Solid Materials, Department of Physics, Faculty of Science, Setif University 1, Setif 19000, Algeria;3. Department of Physics, Faculty of Science, University of M''sila, 28000 M''sila, Algeria;4. Department of Physics, Faculty of Arts and Sciences, Dumlupinar University, Kutahya, Turkey;1. Department of Physics, Faculty of Science, National University of Singapore, 2 Science Drive 3, Singapore 117551, Singapore;2. Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore;3. NUS Graduate School for Integrative Sciences and Engineering, National University of Singapore, 28 Medical Drive, Singapore 117456, Singapore;4. Korea Institute for Advanced Study, Seoul 130-722, Republic of Korea;1. SCK•CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400, Belgium;2. Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde, Belgium;3. Department of Experimental Nuclear Physics, Institute of Physics, Nanotechnologies and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya Str., 195251 St. Petersburg, Russia;4. China Institute of Atomic Energy, PO Box 275-51, 102413 Beijing, China |
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| Abstract: | The elastic properties of graphene as described by the reactive empirical bond order potential are studied through uniaxial tensile tests calculations at both zero temperature, with a conjugate gradient approach, and room temperature, with molecular dynamics simulations. A perfect linear elastic behavior is observed at 0 K up to ≈0.1% strain. The Young’s modulus and Poisson’s ratio obtained with this potential are of ≈730 GPa and 0.39, respectively, with little chirality effects. These values differ significantly from former estimations, much closer to experimental values. We show that these former values have certainly been obtained by neglecting the effect of atomic relaxation, leading to a severe inaccuracy. At larger strains, an extended apparent linear domain is observed in the stress–strain curves, which is relevant to Young’s modulus calculations at finite temperature. Our molecular dynamics simulations at 300 K have allowed obtaining the following, chirality dependent, apparent Young’s moduli, 860 and 761 GPa, and Poisson’s ratios, 0.12 and 0.23, for armchair and zigzag loadings, respectively. |
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