Magneto-chemical effects in the elastic properties of Co3Al-based compounds

Yingchun Tang* (Corresponding Author), Changle Li, Song Lu, Wei Li, Levente Vitos* (Corresponding Author), Florian Pyczak

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

The thermodynamic and mechanical properties of the L12 Co3 Al 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 Co3 Al-based compounds: (Co1−xNix)3 Al (0⩽x⩽0.5), Co3(Al1−yWy) (0⩽y⩽1), and (Co0.5Ni0.5)(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 Co3 Al-based precipitates, providing insights into their mechanical properties for engineering applications.
Original languageEnglish
Article number110507
JournalMaterials Today Communications
Volume41
DOIs
Publication statusPublished - Dec 2024
MoE publication typeA1 Journal article-refereed

Keywords

  • Ab initio
  • Alloying elements
  • Co-based alloys
  • Curie temperature
  • Elastic properties

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