| Issue |
EPL
Volume 140, Number 3, November 2022
|
|
|---|---|---|
| Article Number | 36004 | |
| Number of page(s) | 7 | |
| Section | Condensed matter and materials physics | |
| DOI | https://doi.org/10.1209/0295-5075/ac9dbb | |
| Published online | 17 November 2022 | |
An ab initio study on phase stability, elastic and mechanical properties of Zr-doped TiAl2 and α-TiAl3 intermetallics
1 Department of Metallurgical and Materials Engineering, Faculty of Technology, Gazi University 06500 Ankara, Turkey
2 Department of Physics, Faculty of Science, Gazi University - 06500 Ankara, Turkey
3 Department of Mechanical Engineering, Faculty of Engineering, Gazi University - 06570 Ankara, Turkey
(a) E-mail: mermererdem84@gmail.com (corresponding author)
Received: 14 July 2022
Accepted: 26 October 2022
In this study, phase stability, elastic and mechanical properties of Zr-doped TiAl2 and 
intermetallics have been studied by ab initio calculations based on density functional theory. The virtual crystal approximation (VCA) method has been utilized to develop crystal structures. Calculated lattice constants and elastic properties of the unalloyed TiAl2 and intermetallics were given and discussed. In addition, machinability index has been accounted for. Formation enthalpies, Gibbs free energies of Zr-doped compounds are lower than pure TiAl2 and intermetallics. Bulk moduli values have been improved by Zr doping for both alloys. Ductile alloys have been obtained when Zr addition of TiAl2 and was greater than 6.0 wt.%.
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