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arXiv · 2606.29747

The substitutional atomic distance model for predicting lattice thermal conductivity in alloys

Zhicheng Zong·Tianhao Li·Shixian Liu·Haisheng Fang·Nuo Yang
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Abstract

Understanding phonon transport in alloys is crucial for the design of high-performance electronic and thermoelectric devices. However, conventional theoretical models fail to provide a clear physical picture of phonon scattering caused by atomic disorder in alloys, and their prediction accuracy is limited. In this work, a new substitutional atomic distance model for alloys is proposed, providing an intuitive physical picture. SiGe and InGaAs alloys are taken as representative systems, and their thermal conductivities are calculated, showing good agreement with previous experimental measurements. The results indicate that alloy scattering plays a dominant role in reducing thermal conductivity. This study provides new insights into phonon transport in alloys and offers guidance for tailoring thermal properties through compositional engineering.

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Zhicheng Zong, Tianhao Li, Shixian Liu, Haisheng Fang, Nuo Yang. 2026-06-29. The substitutional atomic distance model for predicting lattice thermal conductivity in alloys. https://arxiv.org/abs/2606.29747

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