First-Principles Study on the Electrical and Thermal Conductivities of Cu–Zn Binary Alloys

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.