Effects of Iridium content on the electronic structure, mechanical, and thermodynamic properties of Platinum-Iridium solid solutions: A DFT study

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The effects of Ir content on the properties of Pt-Ir solid solutions remain insufficiently understood. Here, density functional theory calculations were performed for fcc Pt-Ir solid solutions containing 0–55 wt.% Ir. Ir incorporation causes lattice contraction, local lattice distortion, and enhanced Pt-5d/Ir-5d d-electron hybridization. With increasing Ir content, the bulk, shear, and Young’s moduli increase, whereas the Pugh ratio and Poisson’s ratio decrease, indicating enhanced stiffness but reduced ductility. Elastic anisotropy is also strengthened. In addition, Ir incorporation increases the sound velocities, Debye temperature, and isothermal bulk modulus, while reducing the coefficient of thermal expansion. These results clarify the composition-dependent properties of Pt-Ir solid solutions and provide guidance for their high-temperature applications.

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