基于反向非平衡分子动力学模拟的Sun-Graphyne晶格热导率研究
Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations
AI总结：
本研究通过反向非平衡分子动力学模拟等方法，探究新型二维碳同素异形体Sun-Graphyne的热导率与声子特性，发现其因炔键增强声子散射，热导率远低于石墨烯，适用于低热传输需求场景。
摘要：
二维（2D）材料的热导率是决定其在电子器件、热管理等诸多领域应用适配性的关键因素。本研究采用分子动力学（MD）模拟，探究了近期提出的二维碳同素异形体8-16-4(Sun)-Graphyne的热导率与声子特性。研究遵循Muuller-Plathe方法，通过反向非平衡MD模拟估算热导率，发现热导率与系统尺寸存在强相关性。声子色散计算证实了Sun-GY的稳定性，同时表明其热导率较石墨烯显著降低，该降低源于炔键增强了声子散射。光谱分析进一步揭示，Sun-GY具有更低的声子群速度与更强的声子散射，这主要由声学模与光学模之间的相互作用导致。Sun-GY的本征热导率约为24.6 W/mK，远低于石墨烯，是低热传输性能需求应用场景的潜在候选材料。
英文摘要：
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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