摘要
The structural phase transformation and electronic properties of Cu6Sn5 with and without Zn addition are analyzed based on the first principles calculations. The results indicate that the energy difference between the η phase and the η＇ phase decreases significantly after Zn addition at finite temperature. This implies that the high temperature η-phase Cu6 （Sn,Zn）5 will be stabilized. Moreover, the bulk modulus is also improved after Zn addition. We attribute the corresponding structurM stabilization to the relatively strong Zn Cu and Zn Sn bonding in the η-Cu6 （Sn,Zn）5.
The structural phase transformation and electronic properties of Cu6Sn5 with and without Zn addition are analyzed based on the first principles calculations. The results indicate that the energy difference between the η phase and the η＇ phase decreases significantly after Zn addition at finite temperature. This implies that the high temperature η-phase Cu6 （Sn,Zn）5 will be stabilized. Moreover, the bulk modulus is also improved after Zn addition. We attribute the corresponding structurM stabilization to the relatively strong Zn Cu and Zn Sn bonding in the η-Cu6 （Sn,Zn）5.
基金
Supported by the National Natural Science Foundation of China under Grant No 11247224.
