Abstract
Platinum-iridium (Pt-Ir) alloys are promising superalloys and widely used as bond coating in aero-engines due to its high melting point, outstanding oxidation resistance and excellent corrosion resistance. As solid solution alloy, the mechanical properties of disordered Pt-Ir alloys are calculated with the special quasirandom structures and virtual crystal approximation methods based on density functional theory. Phonon spectrum shows that the ordered and disordered Pt-Ir alloys are all dynamically stable phases. The calculated lattice parameters, elastic constants and modulus of Pt-Ir alloys are in good agreement with the experimental values. The results show that the bulk modulus, shear modulus, Young's modulus are increasing with the increase of Ir content, while B/G and Poisson's ratio decrease. Moreover, the model of the elastic properties is built based on the CALPHAD approach as a function of chemical composition. The electronic basic of mechanical properties are probed by electronic density and weighted mean bond population.
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