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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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Published in: | Molecular simulation 2020, Vol.46 (12), p.879-888 |
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Main Authors: | , , |
Format: | Article |
Language: | English |
Subjects: | |
Online Access: | Get full text |
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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. |
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ISSN: | 0892-7022 1029-0435 |
DOI: | 10.1080/08927022.2020.1786085 |