Theoretical explorations of structure, mechanical properties, fracture toughness, electronic properties, and thermal conductivity of Ag-doped η′-Cu6Sn5

In this work, the phase stability, elasticity, fracture toughness, electronic characteristics and thermal conductivity of Ag-doped eta'-Cu6Sn5 were explored based on the first-principles calculations. Herein, four Cu doping sites and three Sn doping sites were considered based on the crystal structure of eta'-Cu6Sn5. The calculated results show that the doping of Ag can enhance the stability, change the elastic properties, and increase the ductility of eta'-Cu6Sn5. Moreover, Ag doping changes the elastic anisotropy in different directions. Besides, Ag doping improves the fracture toughness and thermal conductivity of eta'-Cu6Sn5, and enhances the strength of covalent bonds in the structure.