Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene |
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| Authors: | Bohayra Mortazavi Said Ahzi |
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| Institution: | 1. Institut de Mécanique des Fluides et des Solides, University of Strasbourg/CNRS, 2 Rue Boussingault, 67000 Strasbourg, France;2. Centre de Recherche Public Henri Tudor, Department of Advanced Materials and Structures, 66, rue de Luxembourg BP 144, L-4002 Esch/Alzette, Luxembourg;1. ICMM, CISC, Instituto de Ciencia de Materiales de Madrid, Sor Juana Ines de la Cruz 3, Cantoblanco, Madrid, 28049, Spain;2. Department of Mechanical Engineering, University of Texas, 1 University Station, C2200, Austin, TX 78712-0292, Texas, USA;3. Solid State Physics Laboratory, Eidgenössische Technische Hochschule Zürich, Zürich, CH 8093, Switzerland;4. Department of Physics, Columbia University, 550 W 120th Street, New York, NY 10027, New York, USA;1. Institute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, D-99423 Weimar, Germany;2. Institute for Materials Science, Max Bergman Center of Biomaterials, TU Dresden, 01062 Dresden, Germany;1. Centre de Recherche Public Henri Tudor, Department of Advanced Materials and Structures, 5 Rue Bommel, L-4940 Hautcharage, Luxembourg;2. ICube laboratory, University of Strasbourg/CNRS, 2 Rue Boussingault, 67000 Strasbourg, France;3. Georgia Institute of Technology, School of Materials Science & Engineering, Atlanta, GA 30332, USA;1. Dept. of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran;2. Center of Nano Research, Ferdowsi University of Mashhad, Iran;1. Department of Aerospace Engineering, Indian Institute of Science, Bangalore 560012, India;2. IMT School for Advanced Studies Lucca, Piazza San Francesco 19, 55100 Lucca, Italy;3. Aeronautical Development Agency, Defence Research and Development Organization, Bangalore 560017, India;4. School of Civil, Environmental and Architectural Engineering, Korea University, 136-701, Republic of Korea;5. Division of Computational Mechanics, Ton Duc Thang University, Ho Chi Minh City, Viet Nam;6. Faculty of Civil Engineering, Ton Duc Thang University, Ho Chi Minh City, Viet Nam |
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| Abstract: | We investigated the effects of boron atoms substitution on the thermal conductivity and mechanical properties of single-layer graphene using the non-equilibrium molecular dynamics (NEMD) simulations. By performing the uniaxial tension simulations, we observed that substituted boron atoms slightly decrease the elastic modulus and tensile strength of graphene. On the other hand, it was observed that only 0.75% concentration of boron atoms in graphene reduces the thermal conductivity of graphene by more than 60% and leads to vanishing chirality effect. |
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