HU Jieqiong, XIE Ming, CHEN Yongtai, CHEN Song, LI Aikun, WANG Saibei
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Phase structures, formation energies, electronic structures and elastic properties of Au1-xPtxSn2 (x=0, 0.125, 0.25, 0.50, 0.75, 0.875, 1) system are investigated by means of first-principles calculations from CASTEP program based on the density functional theory within the virtual crystal approximation (VCA) for the disordered alloys and the supercell method (SC) for the ordered alloys. Firstly, the stability of phase structure is estimated by formation energy, and then the band structure, total and part density of states, bond characters and elastic properties of these alloys are analyzed. The analyzed results show that SC phase structures are more stable than VCA method structures and all the formation energy of SC structures are negative. And the formation energy of Au1-xPtxSn2 is decreasing with the increasing of Pt content, which indicates that Au1-xPtxSn2 system is more likely to form the C1 structure. It is also found that Au0.125Pt0.875Sn2 has the more stable structure and due to two different d-p hybridization, Au0.5Pt0.5Sn2 has the strongest bonding strength. The calculated elastic properties of Au1-xPtxSn2 (x=0, 0.125, 0.25, 0.50, 0.75, 0.875, 1) system show that Au0.75Pt0.25Sn2 and Au0.5Pt0.5Sn2 are brittle, while AuSn2, Au0.875Pt0.125Sn2, Au0.25Pt0.75Sn2, Au0.125Pt0.875Sn2 and PtSn2 are ductile. Among them, Au0.5Pt0.5Sn2 has the relatively stronger atomic binding forces, which makes the strength of Au0.5Pt0.5Sn2 is quite high.