| Issue |
MATEC Web Conf.
Volume 370, 2022
2022 RAPDASA-RobMech-PRASA-CoSAAMI Conference - Digital Technology in Product Development - The 23rd Annual International RAPDASA Conference joined by RobMech, PRASA and CoSAAMI
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|---|---|---|
| Article Number | 09006 | |
| Number of page(s) | 7 | |
| Section | Computational & Data-driven Modelling | |
| DOI | https://doi.org/10.1051/matecconf/202237009006 | |
| Published online | 01 December 2022 | |
Intermetallic studies on the mechanical and dynamical properties of Fe1-xYxAl (Y = Pt and Ru) Alloys
1 Materials Modelling Centre, School of Physical and Mineral Sciences, Department of Physics, University of Limpopo, Private bag X1106, Sovenga 0727, South Africa.
2 Department of Physics, University of Fort Hare, Alice 5700, South Africa nlethole@ufh.ac.za
* Corresponding author: chresimkhonto@gmail.com
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.
Key words: Stability / ductility / hardness / phonon dispersion curve
© The Authors, published by EDP Sciences, 2022
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