https://doi.org/10.1140/epjb/s10051-025-00956-9
Regular Article - Computational Methods
Density functional theory study of phase stability and electronic properties for L12 X3Ru and XRu3 alloys
1
Department of Physics, University of South Africa, 1709, Johannesburg, South Africa
2
College of Science, Engineering and Technology, University of South Africa, 1709, Johannesburg, South Africa
Received:
6
February
2025
Accepted:
12
May
2025
Published online:
26
May
2025
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.
© The Author(s) 2025
Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
