Critical factors influencing electron and phonon thermal conductivity in metallic materials using first-principles calculations.

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Journal of Physics: Condensed Matter Pub Date : 2024-11-15 DOI:10.1088/1361-648X/ad8f82
Yonglin Xia, Xinyu Zhang, Ao Wang, Yufei Sheng, Han Xie, Hua Bao
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Abstract

Understanding the thermal transport of various metals is crucial for many energy-transfer applications. However, due to the complex transport mechanisms varying among different metals, current research on metallic thermal transport has been focusing on case studies of specific types of metallic materials. A general understanding of the transport mechanisms across a broad spectrum of metallic materials is still lacking. In this work, we perform first-principles calculations to determine the thermal conductivity of 40 representative metallic materials, within a range of 8-456 W mK-1. Our predicted values of electrical and thermal conductivity are in good agreement with available experimental results. Based on the data of separated electron and phonon thermal conductivity, we employ a statistical approach to examine nine factors derived from previous understandings and identify the critical factors determining these properties. For electrons, although a high electron density of states around the Fermi level implies more conductive electrons, we find it counterintuitively correlates with low electron thermal conductivity. This is attributed to the enlarged electron-phonon scattering channels induced by substantial electrons around the Fermi level. Regarding phonons, we demonstrate that among all the studied factors, Debye temperature plays the most significant role in determining the phonon thermal conductivity, despite the phonon-electron scattering being non-negligible in some transition metals. Correlation analysis suggests that Debye temperature has the highest positive correlation coefficient with phonon thermal conductivity, as it corresponds to a large phonon group velocity. Additionally, Young's modulus is found to be closely correlated with high phonon thermal conductivity and contribution. Our findings of simple factors that closely correlate with the electron and phonon thermal conductivity provide a general understanding of various metallic materials. They may facilitate the discovery of novel materials with extremely high or low thermal conductivity, or be used as descriptors in machine learning to accurately predict the thermal conductivity of metals in the future.

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利用第一原理计算影响金属材料中电子和声子热导率的关键因素。
了解各种金属的热传输对于许多能量传递应用至关重要。然而,由于不同金属之间的传输机制复杂多样,目前有关金属热传输的研究主要集中在特定类型金属材料的个案研究上。目前还缺乏对各种金属材料传输机制的总体了解。在这项工作中,我们通过第一原理计算,确定了 40 种代表性金属材料的热导率,其范围为 8-456 W/mK。我们预测的电导率和热导率值与现有的实验结果十分吻合。根据分离电子和声子热导率的数据,我们采用统计方法检查了根据以往理解得出的九个因素,并确定了决定这些特性的关键因素。就电子而言,虽然费米级附近的电子状态密度高意味着电子导电性更强,但我们发现它与低电子热导率有着反直觉的关联。这归因于费米水平附近大量电子引起的电子-声子散射通道的扩大。关于声子,我们证明,在所有研究因素中,尽管声子-电子散射在某些过渡金属中不可忽略,但德拜温度在决定声子热导率方面发挥着最重要的作用。相关分析表明,德拜温度与声子热导率具有最高的正相关系数,因为它与较大的声子群速度相对应。此外,还发现杨氏模量与高声子热导率和贡献密切相关。我们对与电子和声子热导率密切相关的简单因素的发现,提供了对各种金属材料的一般理解。它们可能有助于发现具有极高或极低热导率的新型材料,或用作机器学习的描述符,以便在未来准确预测金属的热导率。
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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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