arXiv:2511.21213cond-mat.mtrl-scics.LG2025-11

发现热电材料性能最优时晶格导热占比约50%,用此指标加速新材料筛选。

Lattice-to-Total Thermal Conductivity Ratio: A Phonon-Glass Electron-Crystal Descriptor for Data-Driven Thermoelectric Design

  • 提出晶格/总热导率比作为热电材料设计的新指标,定量描述玻色子玻璃电子晶体概念。
  • 在10万种无机物中筛选出2522个超低热导率候选材料,同时评估其接近最优比值的程度。
  • 可指导化学掺杂等优化策略,帮助材料向理想热导率比例靠近,适合材料研发人员使用。

热电材料(TEs)的能量转换效率由优值 $ZT$ 衡量。为加速高 $ZT$ 材料的发现,研究聚焦于低热导率 $κ$ 的化合物。基于包含71,913个条目的整理数据集,我们发现高性能材料不仅分布在低 $κ$ 区域,还集中在晶格热导率与总热导率之比 $κ_ ext{L}/κ$ 约为0.5的区域。这一最优比例为著名的声子玻璃-电子晶体(PGEC)设计理念提供了量化描述。在此基础上,我们构建了两个机器学习模型,分别预测晶格和电子部分热导率,联合输出 $κ$ 和 $κ_ ext{L}/κ$,用于材料筛选与优化。将该框架应用于104,567种无机化合物,识别出2,522个超低 $κ$ 候选材料,并同步评估其与理想PGEC状态的接近程度。对化学掺杂的案例研究表明,该框架可定性提供使材料趋向目标 $κ_ ext{L}/κ \approx 0.5$ 的优化策略。通过结合快速筛选与PGEC导向优化,本数据驱动框架在缩小材料发现与性能提升之间的差距上迈出关键一步。

原文摘要 · Abstract (English)

Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, $ZT$. To accelerate the discovery of high-$ZT$ materials, efforts have focused on identifying compounds with low thermal conductivity $κ$. Using a curated dataset of 71,913 entries, we show that high-$ZT$ materials reside not only in the low-$κ$ regime but also cluster near a lattice-to-total thermal conductivity ratio ($κ_\mathrm{L}/κ$) of approximately 0.5. This optimal ratio provides a quantitative descriptor for the well-known phonon-glass electron-crystal (PGEC) design concept. Building on this insight, we construct a framework consisting of two machine learning models for the lattice and electronic components of thermal conductivity that jointly provide both $κ$ and $κ_\mathrm{L}/κ$ for screening and guiding the optimization of TE materials. By applying this framework to 104,567 inorganic compounds, we identify 2,522 ultralow-$κ$ candidates while simultaneously evaluating their proximity to the optimal PGEC regime. A follow-up case study on chemical doping demonstrates how the framework can qualitatively provide optimization strategies that shift pristine materials toward the ideal $κ_\mathrm{L}/κ$ $\approx$ 0.5 target. Ultimately, by integrating rapid screening with PGEC-guided optimization, our data-driven framework takes a critical step towards closing the gap between materials discovery and performance enhancement.

热电材料机器学习热导率材料筛选

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