Thermal conductivity and mechanical properties of graphene-like BC2, BC(3)and B4C3

AE Senturk and AS Oktem and AES Konukman, MOLECULAR SIMULATION, 46, 879-888 (2020).

DOI: 10.1080/08927022.2020.1786085

Recently, 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.

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