First-principles study on the structural, mechanical and thermodynamic properties of Cu-Cr-Zr alloy

Cu-Cr-Zr alloy is widely recognized as one kind of high-strength and conductivity Cu alloy, understanding the basic properties of compositional phases is crucial for preparing alloys with excellent properties. The structural, mechanical, thermodynamic, and electrical properties of Cu5Zr, CuZr, CuZr2, CuZr3 and ZrCr2 (CCZs) were systematically investigated by first-principles calculation in this paper. The results indicated that all optimized structures are mechanically and dynamically stable, and the hardest structure was confirmed as Cu5Zr in CCZs. Moreover, the overlapped phenomenon of band structures at Fermi energy level revealed these phases all possessed a metallic characteristic with conductor properties. Furthermore, the interaction of d orbit in Cu, Cr and Zr element is dominant in CCZs, and the magnitude of the electron orbital density of states of alloy elements reflects their contribution to the conductivity. The comprehensive results indicate that Cu alloys alloyed with Cr and Zr have excellent mechanical strength, conductivity, and thermal properties, laying the foundation for their applications in electrical, infrastructure, and welding fields.