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Thermal conductivity and mechanical properties of graphene-like BC2, BC3 and B4C3

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 BC 2 , BC 3 and B 4 C 3 structures are systematically examined, using molecular d...

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Bibliographic Details
Published in:Molecular simulation 2020, Vol.46 (12), p.879-888
Main Authors: Senturk, Ahmet Emin, Oktem, Ahmet Sinan, Konukman, Alp Er S.
Format: Article
Language:English
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Summary: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 BC 2 , BC 3 and B 4 C 3 structures are systematically examined, using molecular dynamics (MD) simulations. For graphene-like BC 2 , 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 BC 2 , 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 BC 2 , 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.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927022.2020.1786085