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A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials

Zhanpeng Sun, Hutao Shi, Yilong Zhu, Rui Li, Xiang Sun, Qijun Wang, Zijun Qi, Lijie Li Orcid Logo, Sheng Liu, Wei Shen, Gai Wu

npj Computational Materials, Volume: 11, Issue: 1

Swansea University Author: Lijie Li Orcid Logo

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DOI (Published version): 10.1038/s41524-025-01843-8

Abstract

The fundamental thermal limitation of pure copper impedes progress in high-power devices, which is becoming more critical with advances in power electronics. The Cu/diamond composite becomes a promising candidate for thermal management due to its excellent theoretical thermal conductivity and custom...

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Published in: npj Computational Materials
ISSN: 2057-3960
Published: Springer Science and Business Media LLC 2025
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URI: https://cronfa.swan.ac.uk/Record/cronfa70987
Abstract: The fundamental thermal limitation of pure copper impedes progress in high-power devices, which is becoming more critical with advances in power electronics. The Cu/diamond composite becomes a promising candidate for thermal management due to its excellent theoretical thermal conductivity and customizable coefficient of thermal expansion (CTE). Actually, the thermal conductivity of Cu/diamond composite is much lower than its theoretical value, for which a key bottleneck is interfacial thermal transport at the Cu/diamond interface. However, many atomic-level microscopic mechanisms of heat transport at Cu/diamond interfaces remain poorly understood at present. Especially when different interlayer materials are involved, theoretical studies become extremely complex and challenging. In this work, a machine learning potential for comprehensive simulations of thermal transport at Cu/diamond interfaces has been successfully constructed. The effects of key factors, such as interlayer material, temperature, strain, and crystal orientation, on heat transport at Cu/diamond interfaces have been studied. Furthermore, the underlying mechanisms are thoroughly analyzed and discussed. Finally, the insightful strategies are proposed to optimize and enhance the thermal properties of Cu/diamond interfaces. These advancements can lay a foundation and pave the way for further investigations into interfacial thermal transport at Cu/diamond interfaces as well as in other structures containing interlayer materials.
College: Faculty of Science and Engineering
Funders: This work was funded by the National Natural Science Foundation of China (Grant Nos. 92473102, 52202045, 62004141), the Shenzhen Science and Technology Program (Grant No. JCYJ20240813175906008), and the Open Fund of Hubei Key Laboratory of Electronic Manufacturing and Packaging Integration (Wuhan University) (Grant No. EMPI2025007).
Issue: 1

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