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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
first_indexed 2025-11-25T16:26:23Z
last_indexed 2026-01-13T05:32:10Z
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spelling 2026-01-12T20:46:55.9371690 v2 70987 2025-11-25 A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials ed2c658b77679a28e4c1dcf95af06bd6 0000-0003-4630-7692 Lijie Li Lijie Li true false 2025-11-25 ACEM 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. Journal Article npj Computational Materials 11 1 Springer Science and Business Media LLC 2057-3960 25 11 2025 2025-11-25 10.1038/s41524-025-01843-8 COLLEGE NANME Aerospace, Civil, Electrical, and Mechanical Engineering COLLEGE CODE ACEM Swansea University Another institution paid the OA fee 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). 2026-01-12T20:46:55.9371690 2025-11-25T16:23:58.6523857 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering Zhanpeng Sun 1 Hutao Shi 2 Yilong Zhu 3 Rui Li 4 Xiang Sun 5 Qijun Wang 6 Zijun Qi 7 Lijie Li 0000-0003-4630-7692 8 Sheng Liu 9 Wei Shen 10 Gai Wu 11 70987__35966__1074b5f98bfc4271babff170863434d3.pdf 70987.VoR.pdf 2026-01-12T20:43:34.3417774 Output 4604495 application/pdf Version of Record true © The Author(s) 2025. This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. true eng http://creativecommons.org/licenses/by-nc-nd/4.0/
title A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials
spellingShingle A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials
Lijie Li
title_short A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials
title_full A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials
title_fullStr A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials
title_full_unstemmed A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials
title_sort A comprehensive exploration of thermal transport at Cu/diamond interfaces via machine learning potentials
author_id_str_mv ed2c658b77679a28e4c1dcf95af06bd6
author_id_fullname_str_mv ed2c658b77679a28e4c1dcf95af06bd6_***_Lijie Li
author Lijie Li
author2 Zhanpeng Sun
Hutao Shi
Yilong Zhu
Rui Li
Xiang Sun
Qijun Wang
Zijun Qi
Lijie Li
Sheng Liu
Wei Shen
Gai Wu
format Journal article
container_title npj Computational Materials
container_volume 11
container_issue 1
publishDate 2025
institution Swansea University
issn 2057-3960
doi_str_mv 10.1038/s41524-025-01843-8
publisher Springer Science and Business Media LLC
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering
document_store_str 1
active_str 0
description 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.
published_date 2025-11-25T05:32:55Z
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score 11.09611

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