Density functional theory study of phase stability and electronic properties for L12 X3Ru and XRu3 alloys

B. O. Mnisi (), E. M. Benecha and M. M. Tibane
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B. O. Mnisi: University of South Africa
E. M. Benecha: University of South Africa
M. M. Tibane: University of South Africa

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 5, 1-16

Abstract: Abstract This study employs first-principles density functional theory (DFT) to investigate the structural, mechanical, electronic, and phonon properties of L12-phase X3Ru and XRu3 alloys (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn). Our findings indicate that Sc3Ru, Ti3Ru, V3Ru, Mn3Ru, Zn3Ru as well as Ru3Ti, Ru3V, and Ru3Mn alloys are thermodynamically stable. All the X3Ru and XRu3 alloys exhibit mechanical stability, except for Ti3Ru and Fe3Ru. The density of states results reveal metallic behavior across all the X3Ru and XRu3 alloys, while charge density plots indicate metallic bonding between X and Ru, consistent with the electronic properties. Phonon dispersion curves confirm the dynamic stability in TiRu3, VRu3, CrRu3, MnRu3, FeRu3, CoRu3, CuRu3, ZnRu3 as well as in Cr3Ru, Cu3Ru and Co3Ru alloys. Notably, TiRu3, VRu3, MnRu3 also demonstrate thermodynamic and mechanical stability, along with higher melting temperatures compared to the widely used Ni3Al alloy. These findings lay a theoretical foundation for further experimental investigations of X3Ru and XRu3 alloys, which may be promising candidates for high-temperature structural applications. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00956-9

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