Abstract
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
Published Version
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