ABSTRACT 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, BC3 and B4C3 structures are systematically examined, using molecular dynamics (MD) simulations. For graphene-like BC2, BC3 and B4C3 structures, our MD results predict remarkably high thermal and mechanical properties. Especially, graphene-like BC3 structure indicates higher mechanical properties than graphene-like BC2 and B4C3 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, BC3 and B4C3 structures are examined at room temperature. According to the MD simulations, these graphene-like structures show brittle failure mechanism. In addition, graphene-like BC3 structure is more stretchable than other structures. Remarkably, non-equilibrium MD simulation results demonstrate ultra high TC values of graphene-like BC2, BC3 and B4C3 structures and so propose them for thermal management of polymeric materials or in nanoelectronics. Similar to the mechanical properties, graphene-like BC3 has higher TC value than others.

中文翻译：

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类石墨烯 BC2、BC3 和 B4C3 的热导率和机械性能

摘要 近年来，碳基二维纳米材料因其优异的物理性能而受到广泛关注。在这项研究中，使用分子动力学 (MD) 模拟系统地检查了类石墨烯 BC2、BC3 和 B4C3 结构的热导率 (TC) 和机械性能。对于类似石墨烯的 BC2、BC3 和 B4C3 结构，我们的 MD 结果预测具有非常高的热性能和机械性能。特别是，类石墨烯 BC3 结构比类石墨烯 BC2 和 B4C3 结构显示出更高的机械性能。此外，在 200 至 900 K 的四种不同温度下研究了这些类石墨烯结构的机械性能。我们的结果表明，随着温度升高，类石墨烯结构的机械性能逐渐降低。此外，在室温下检查类石墨烯 BC2、BC3 和 B4C3 结构的失效过程。根据 MD 模拟，这些类石墨烯结构显示出脆性破坏机制。此外，类石墨烯 BC3 结构比其他结构更具拉伸性。值得注意的是，非平衡 MD 模拟结果表明，类石墨烯 BC2、BC3 和 B4C3 结构具有超高的 TC 值，因此建议将它们用于聚合物材料的热管理或纳米电子学。与机械性能类似，类石墨烯 BC3 具有比其他材料更高的 TC 值。值得注意的是，非平衡 MD 模拟结果表明，类石墨烯 BC2、BC3 和 B4C3 结构具有超高的 TC 值，因此建议将它们用于聚合物材料的热管理或纳米电子学。与机械性能类似，类石墨烯 BC3 具有比其他材料更高的 TC 值。值得注意的是，非平衡 MD 模拟结果表明，类石墨烯 BC2、BC3 和 B4C3 结构具有超高的 TC 值，因此建议将它们用于聚合物材料的热管理或纳米电子学。与机械性能类似，类石墨烯 BC3 具有比其他材料更高的 TC 值。