Chemical ordering and magnetism in face-centered cubic CrCoNi alloy
Abstract The impact of magnetism on chemical ordering in face-centered cubic CrCoNi medium entropy alloy is studied by a combination of ab initio simulations, machine learning potentials, and Monte Carlo simulations. Large magnetic energies are revealed for some mixed L1 2 /L1 0 type ordered configurations, which are rooted in strong nearest-neighbor magnetic exchange interactions and chemical bonding among the constituent elements. There is a delicate interplay between magnetism and stability of MoPt 2 and L1 2 /L1 0 type of order, which may explain opposing experimental and theoretical findings.
Authors
- Jörg Neugebauer (ORCID: https://orcid.org/0000-0002-7903-2472)
- Fritz Körmann (ORCID: https://orcid.org/0000-0003-3050-6291)
- Katharina Ueltzen (ORCID: https://orcid.org/0009-0003-2967-1182)
- Janine George (ORCID: https://orcid.org/0000-0001-8907-0336)
- Sheuly Ghosh (ORCID: https://orcid.org/0000-0002-9786-0271)
Institutions
- University of Stuttgart (DE)
- Federal Institute For Materials Research and Testing (DE)
- Friedrich Schiller University Jena (DE)
- Ruhr University Bochum (DE)
Publication Details
- Journal
- npj Computational Materials
- Published
- 2024-12-18
- DOI
- https://doi.org/10.1038/s41524-024-01439-8
- Citations
- 4
- Primary Topic
- High Entropy Alloys Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.85
Funders
- Deutsche Forschungsgemeinschaft
- Leibniz-Gemeinschaft