IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v98y2025i5d10.1140_epjb_s10051-025-00956-9.html
   My bibliography  Save this article

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

Author

Listed:
  • B. O. Mnisi

    (University of South Africa)

  • E. M. Benecha

    (University of South Africa)

  • M. M. Tibane

    (University of South Africa)

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

Suggested Citation

  • B. O. Mnisi & E. M. Benecha & M. M. Tibane, 2025. "Density functional theory study of phase stability and electronic properties for L12 X3Ru and XRu3 alloys," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(5), pages 1-16, May.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:5:d:10.1140_epjb_s10051-025-00956-9
    DOI: 10.1140/epjb/s10051-025-00956-9
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/s10051-025-00956-9
    File Function: Abstract
    Download Restriction: Access to the full text of the articles in this series is restricted.
    File URL: https://libkey.io/10.1140/epjb/s10051-025-00956-9?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:eurphb:v:98:y:2025:i:5:d:10.1140_epjb_s10051-025-00956-9. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.