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Magneto-chemical effects in the elastic properties of Co3 Al-based compounds
Helmholtz Zent Hereon, Inst Mat Phys, Max Planck Str 1, D-21502 Geesthacht, Germany.;Brandenburg Tech Univ Cottbus Senftenberg, Konrad Wachsmann Allee 17, D-03046 Cottbus, Germany..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0000-0002-4041-713X
VTT Tech Res Ctr Finland Ltd, Integrated Computat Mat Engn, Espoo 02044, Finland..ORCID iD: 0000-0001-6482-1404
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0000-0001-7724-8299
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2024 (English)In: Materials Today Communications, ISSN 2352-4928, Vol. 41, article id 110507Article in journal (Refereed) Published
Abstract [en]

The thermodynamic and mechanical properties of the L1(2) Co3Al3 type of compounds are fundamental for understanding and designing Co-based superalloys. In these systems, both compositional and magnetic changes can occur upon service due to the elevated temperature. Here, using first-principle calculations, we study the bulk properties of three families of Co-3 Al-based compounds: Co1-xNix)(3)Al(0 <= x <= 0.5),Co-3(Al1-yWy)(0 <= y <= 1), and(Co0.5Ni0.5)(3)(Al0.5TizTa0.5-z)(0 <= z <= 0.5). The calculated lattice constants, Curie temperatures, and formation energies show good agreement with the limited available theoretical and experimental data. Our results reveal the impact of chemistry and magnetism on the elastic parameters. We find that both chemical composition and magnetic state alter the elastic parameters and the elastic anisotropy, which in turn makes the predictions based on common ductile-brittle criteria challenging. We separate the volume and chemical effects for both ferromagnetic and paramagnetic states and show that in most cases, the chemical effect gives the dominant contribution to the alloying trends in the elastic parameters. The present findings reveal the complex relationship between alloying elements and elastic parameters in the Co-3 Al- based precipitates, providing insights into their mechanical properties for engineering applications.

Place, publisher, year, edition, pages
Elsevier BV , 2024. Vol. 41, article id 110507
Keywords [en]
Co-based alloys, Elastic properties, Alloying elements, Curie temperature, Ab initio
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-355162DOI: 10.1016/j.mtcomm.2024.110507ISI: 001327983500001Scopus ID: 2-s2.0-85204975278OAI: oai:DiVA.org:kth-355162DiVA, id: diva2:1907945
Note

QC 20241024

Available from: 2024-10-24 Created: 2024-10-24 Last updated: 2024-10-24Bibliographically approved

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Li, ChangleLi, WeiVitos, Levente

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