反向非平衡分子动力学模拟得出的太阳石墨烯晶格导热率

Isaac de Macêdo Felix, Raphael Matozo Tromer, Leonardo Dantas Machado, Douglas Soares Galvão, Luiz Antônio Ribeiro Jr, Marcelo Lopes Pereira Jr
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引用次数: 0

摘要

二维(2D)材料的热导率是决定其是否适用于从电子到热管理等多种应用的关键。在本研究中,我们利用分子动力学(MD)模拟研究了 8-16-4(Sun)-Graphyne(一种最近提出的二维碳同素异形体)的热导率和声波特性。根据 Muuller-Plathe 方法,利用反向非平衡 MD 模拟估算了热导率,结果表明热导率与系统大小有很大关系。声子色散计算证实了 Sun-GY 的稳定性,同时也表明其热导率比石墨烯显著降低。光谱分析进一步表明,Sun-GY 表现出较低的声子群速度和较高的声子散射,这主要是由于声学和光学模式之间的相互作用。Sun-GY 的本征热导率约为 24.6 W/mK,远低于石墨烯,这使它成为需要降低热传输特性材料的应用领域的理想候选材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this study, we have used Molecular Dynamics (MD) simulations to investigate the thermal conductivity and phononic properties of 8-16-4(Sun)-Graphyne, a recently proposed 2D carbon allotrope. The thermal conductivity was estimated using reverse non-equilibrium MD simulations following the Muuller-Plathe approach, revealing a strong dependence on system size. Phonon dispersion calculations confirm the stability of Sun-GY while also showing a significant decrease in thermal conductivity compared to graphene. This decrease is attributed to acetylenic bonds, which enhance phonon scattering. Spectral analysis further revealed that Sun-GY exhibits lower phonon group velocities and increased phonon scattering, mainly due to interactions between acoustic and optical modes. Sun-GY presents an intrinsic thermal conductivity of approximately 24.6 W/mK, much lower than graphene, making it a promising candidate for applications that require materials with reduced thermal transport properties.
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