The effects of substitution of Au for Cu on the elastic, thermodynamic, and electronic properties of hexagonal η-Cu6Sn5 intermetallic compound (IMC) are investigated by first-principles calculations. The results show that Au atoms preferentially occupy Cu4 or Cu3 site to form η-Cu5Au1Sn5 or η-Cu4Au2Sn5 IMC, respectively. Doping Au in η-Cu6Sn5 IMC forms a more stable thermodynamic structure than pure phase. The ductility of η-Cu6Sn5 IMC increases after substitution of Au for Cu. However, doping Au weakens the Young’s modulus, shear modulus, hardness, and Debye temperature of η-Cu6Sn5 IMC. The results for the charge density difference, total density of states, and partial density of states show that doping Au atoms can stabilize the structure of η-Cu6Sn5 IMC.
1.Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Department of Applied Physics, Institute of Advanced Materials Physics, Faculty of ScienceTianjin UniversityTianjinPeople’s Republic of China
2.Institute of Electronic EngineeringChina Academy of Engineering PhysicsMianyangPeople’s Republic of China
3.Department of Applied PhysicsTianjin University of CommerceTianjinPeople’s Republic of China
4.National Supercomputer Center in TianjinTianjinPeople’s Republic of China