First-principles study on structural, mechanical, and electronic properties of disordered Pt1-xNix alloys

Abstract

Pt-Ni alloys have gained widespread attention due to the excellent properties and wide applications. However, the research on the structural, electronic and mechanical properties of disordered Pt1-xNix solid solutions remain unclear and not enough. In this work, the first-principle calculation is used to investigate the structural, mechanical properties, and electronic structure of Pt1-xNix solid solutions, which will be compared to the reference of PtmNin intermetallic compounds. It is found that the atomic interaction of Pt1-xNix solid solutions being weakened as the increase of Ni content, due to the stronger metallic characteristics. The Pt1-xNix solid solutions show stable structure and high solid solubility. The ductile nature of Pt1-xNix solid solutions is reduced, in compared to pure Pt. It is found the ductile nature of Pt1-xNix solid solutions rebounds with a little degree in the range of Ni content (x) from 0.85 to 1.0. On the other hand, the stiffness is enhanced in the whole x range, in compared to pure Pt. The catalytic ability of Pt1-xNix solid solutions is predicted to be enhanced in the range of 0 <x < 0.8. The investigation on electronic structure of Pt1-xNix solid solutions indicates that the variation of above properties is related to the interaction behavior between Pt-5d states and Ni-3d states. By using the first-principle calculations, the underlying mechanism that causes the variation of properties is clarified in this work. This provides theoretical guidance for the application of Pt1-xNix solid solution as structural materials and catalysts.