位点投影热导率：应用于缺陷、界面及均匀无序材料
Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials
AI总结：
提出位点投影热导率（SPTC）方法，基于Green-Kubo方程定量评估原子尺度热输运贡献，并在非晶石墨烯、非晶硅及硅锗合金晶界中验证其有效性，发现非晶石墨烯热输运的逾渗行为。
摘要：
随着高性能计算与电子技术的快速发展，理解材料中的热导率变得日益重要。本研究提出了一种新方法：位点投影热导率（Site-projected Thermal Conductivity，SPTC），该方法利用Green-Kubo热输运方程定量估计局部（原子尺度）对热输运的贡献。我们在无序及非晶石墨烯、非晶硅以及硅锗合金中的晶界上验证了该方法的有效性。非晶石墨烯揭示了热输运的逾渗行为。结果凸显了我们的方法在提供材料热行为新见解方面的潜力，为材料设计与性能优化提供了一条有前景的途径。
英文摘要：
With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity (SPTC) that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green-Kubo thermal transport equations. We demonstrate the effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon-germanium alloys. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of our method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization.
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