Abstract
First-principles calculations were performed to determine the effect of Pt and Ru ternary alloying on structural, mechanical and dynamical properties of the binary Pm-3m-FeAl. FeAl based alloys are important for high-temperature applications due to their high oxygen corrosion resistance. Moreover, they are a major driver as a component for better infrastructure, industrial coating, and the improvement of automotive parts. The density functional theory (DFT) method within the generalized gradient approximation (GGA) approach was employed to perform all the calculations. The equilibrium cell parameters of the binary FeAl were predicted to be more than 90% in good agreement with the experimental data, warranting the validity of the approach employed. We found that Pt and Ru ternary alloying on FeAl significantly enhances the mechanical hardness, ductility and dynamical stability.
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