清华大学团队：互连结构对金刚石/铜复合材料热导率的增强效应

Release date:

2026-01-09

随着电子器件功率密度持续攀升，高效热管理已成为关键挑战。传统金属或陶瓷散热器已难以满足需求，而金刚石/铜（Diamond/Cu）复合材料凭借金刚石极高热导率和铜优良加工性，成为新一代热管理材料的热点。然而，界面热阻一直是限制其性能的瓶颈。

传统金刚石/铜复合材料多采用分散金刚石颗粒增强铜基体方式，但由于金刚石与铜在晶体结构、化学性质和热膨胀系数上的巨大差异，界面处产生严重声子散射，导致整体热导率提升有限。近年来，研究者提出互连网络结构设计，即构建连续金刚石网络作为高效热传输通道，大幅降低界面热阻影响。实验已实现仅4.6 vol%金刚石含量的复合材料热导率达315 W/m·K，远超同等含量分散颗粒结构。

近期，清华大学研究团队发表在《International Journal of Thermal Sciences》的研究文章“Enhanced heat conduction in diamond/copper composites via interconnected structures: Machine learning molecular dynamics simulation”，通过机器学习分子动力学模拟，定量比较两种典型网络结构：金刚石网络/铜填充（DN/Cu）和铜网络/金刚石填充（CuN/D），并深入解析声子传输物理图像。系统揭示了互连网络结构在金刚石/铜复合材料中的热传导增强机制，为高性能热管理材料设计提供了重要理论指导。

核心发现：互连结构显著优于分散设计

模拟结果显示，两种网络结构热导率随金刚石含量变化趋势截然不同：

发现金刚石网络/铜（DN/Cu）结构在30%以上的金刚石体积分数下，热导率（LTC）呈单调增加趋势，表现出明显的热传导优势。而在CuN/D结构中，随着金刚石含量的增加，热导率呈现非单调行为，存在约50%金刚石体积分数时的最小热导率，这种现象源于铜和金刚石之间低频与高频声子贡献的竞争。

温度依赖性方面，DN/Cu结构在200~500 K范围内LTC变化较小，尤其高金刚石含量时几乎恒定，表现出优良温度稳定性；CuN/D则受铜基体低频声子影响，温度敏感性强。这进一步凸显连续金刚石网络在宽温区应用的潜力。

该研究为金刚石/铜复合材料的热传导优化提供了系统的理论支持。通过机器学习分子动力学模拟，不仅揭示了金刚石网络结构相较于传统分散颗粒型结构的显著热导率优势，还深入解析了界面热阻、声子频率竞争及其温度依赖性等关键因素。未来的研究可以基于这些发现，进一步优化复合材料的结构设计，推动高性能热管理材料的应用。
图文导读

图1. 含分散金刚石颗粒（a）与互连金刚石网络（b）的DMC材料中热通道示意图

图2. NEP模型的数据集构建与训练流程。(a) 训练数据集中包含的典型金刚石/铜异质结构配置。界面配置I–III代表金刚石/铜界面处不同的原子排列，源于原子对位关系、界面键合模式及终止结构的变化，而“随机”配置包含随机混合的碳原子和铜原子，以捕捉无序界面区域。(b) 比较NEP模型预测与密度泛函理论（DFT）参考数据的奇偶图，涵盖能量、作用力和熵值。

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