Thermodynamic Calculation of Structure Stabilities of Au-Pd-M (M=Mo, Y, Zr)

According to the first-principle based on density functional theory, the stability of the alloy phases of Au-Pd-M(M=Mo, Y, Zr) alloy systems was calculated. The results show that addition of 1% Mo to Au-Pd solid solution produces the most stable phase structure. YPd3 is the most stable structure among all the intermetallic compounds formed in Au-Pd-Y, whereas among all the intermetallic compounds formed in Au-Pd-Zr, PdZr2 is the most stable structure, followed by AuZr3.