Şentürk, Ahmet EminÖktem, Ahmet SinanKonukman, Alp Er S.2024-07-122024-07-122020Şenturk, A. E., Öktem, A. S. ve Konukman, A. E. S. (2020). Thermal conductivity and mechanical properties of graphene-like BC2, BC(3)and B4C3. Molecular Simulation, 46(12), s. 879-888.1029-043510.1080/08927022.2020.17860852-s2.0-85087610005https://www.tandfonline.com/doi/full/10.1080/08927022.2020.1786085https://doi.prg/10.1080/08927022.2020.1786085https://hdl.handle.net/20.500.12415/7566Recently, carbon-based 2D nanomaterials have received significant attention because of their superior physical properties. In this investigation, the thermal conductivity (TC) and mechanical properties of graphene-like BC2, BC(3)and B(4)C(3)structures are systematically examined, using molecular dynamics (MD) simulations. For graphene-like BC2, BC(3)and B(4)C(3)structures, our MD results predict remarkably high thermal and mechanical properties. Especially, graphene-like BC(3)structure indicates higher mechanical properties than graphene-like BC(2)and B(4)C(3)structures. Also, the mechanical properties of these graphene-like structures are investigated at four various temperatures from 200 to 900 K. Our results indicate that the mechanical properties of graphene-like structures gradually decrease as the temperature rises. In addition, the failure processes of graphene-like BC2, BC(3)and B(4)C(3)structures are examined at room temperature. According to the MD simulations, these graphene-like structures show brittle failure mechanism. In addition, graphene-like BC(3)structure is more stretchable than other structures. Remarkably, non-equilibrium MD simulation results demonstrate ultra high TC values of graphene-like BC2, BC(3)and B(4)C(3)structures and so propose them for thermal management of polymeric materials or in nanoelectronics. Similar to the mechanical properties, graphene-like BC(3)has higher TC value than others.enCC0 1.0 Universalinfo:eu-repo/semantics/openAccessgraphene-like structuresmolecular dynamicsmechanical propertiesthermal conductivityArticle88812Q287946WOS:000547428400001Q3