Huang Lei, Peng Bo, Yue Qinchi, Huang Guojie, Wang Changhao, Wang Ruzhi, Tian Ning
High-Performance Copper Alloy Materials R&D Division, China Nonferrous Metals Innovation Institute (Tianjin) Co., Ltd., Tianjin 300393, China.
State Key Laboratory of Materials Low-Carbon Recycling, College of Material Science and Engineering, Beijing University of Technology, Beijing 100124, China.
Materials (Basel). 2025 May 15;18(10):2310. doi: 10.3390/ma18102310.
Cu-Zn alloys are widely used engineering materials with well-known industrial applications. However, studies on their electrical and thermal conductivities have primarily relied on experimental measurements, while theoretical investigations remain limited. In this work, eight crystal structure models were constructed to represent three phase configurations (α single phase, α + β' dual phase, and β' single phase) of Cu-Zn alloys with Zn concentrations ranging from 0 to 50 at.%. Based on the first-principles calculations combined with the Boltzmann transport equation, the electrical and thermal conductivities of these models were computed, and the electronic structure of the α-phase configurations was further analyzed. The results show that both electrical and thermal conductivities exhibit a non-monotonic trend with increasing Zn content, initially decreasing and then increasing. This trend is in strong agreement with available experimental data. Further analysis of the electronic structure reveals that, in the α-phase region, the density of states near the Fermi level is mainly contributed by Cu d-orbitals. As Zn content increases, the effective DOS near the Fermi level decreases, leading to reduced electron transport capability. For thermal conductivity, both the Wiedemann-Franz law and the first-principles calculations were employed, yielding results consistent with experimental trends. In summary, this study systematically investigates the variation of electrical and thermal conductivities of Cu-Zn binary alloys with Zn content and explores the underlying physical mechanisms from the perspective of electronic structure. The findings provide valuable theoretical support for understanding and optimizing the transport properties of complex alloy systems.
铜锌合金是广泛应用的工程材料，具有众所周知的工业应用。然而，对其电导率和热导率的研究主要依赖于实验测量，而理论研究仍然有限。在这项工作中，构建了八个晶体结构模型，以代表锌浓度范围为0至50原子百分比的铜锌合金的三种相构型（α单相、α + β'双相和β'单相）。基于第一性原理计算并结合玻尔兹曼输运方程，计算了这些模型的电导率和热导率，并进一步分析了α相构型的电子结构。结果表明，电导率和热导率均随锌含量的增加呈现非单调趋势，先降低后升高。这一趋势与现有的实验数据高度吻合。对电子结构的进一步分析表明，在α相区域，费米能级附近的态密度主要由铜的d轨道贡献。随着锌含量的增加，费米能级附近的有效态密度降低，导致电子输运能力下降。对于热导率，同时采用了维德曼-夫兰兹定律和第一性原理计算，得到的结果与实验趋势一致。总之，本研究系统地研究了铜锌二元合金的电导率和热导率随锌含量的变化，并从电子结构的角度探讨了潜在的物理机制。这些发现为理解和优化复杂合金体系的输运性质提供了有价值的理论支持。
