Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity

Abstract

AbstractIn order to investigate the effect of alloying elements on mechanical properties of η′‐Sn‐Cu alloys, the effect of Zn‐doping on the structural stability, elasticity, electrical and thermodynamic properties of η′‐Cu6Sn5 intermetallic in Sn‐Cu alloys have been calculated by first‐principles calculations. The results show that the Zn‐doped η′‐Cu6Sn5 are thermodynamically and dynamically stable. The doped phase is the most stable when Zn replaces Cu1 site. The bulk modulus and shear modulus of η′‐Cu6Sn5 with Zn‐doped Sn1 site are the highest. When Zn replaces Sn, the stiffness is stronger than that when Zn replaces Cu, and the stiffness order is Zn–Sn > Zn–Cu > η′‐Cu6Sn5. Compared with other doping sites, the 3D surface configurations of elastic modulus of Zn–Sn1 η′‐Cu6Sn5 are the largest. In addition, Zn doping improves the fracture toughness and chemical bond strength of the material. The thermal conductivity and electron thermal conductivity of η′‐Cu6Sn5 also increased.