Chemical ordering and magnetism in face-centered cubic CrCoNi alloy

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,...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	npj computational materials 2024-12, Vol.10 (1), p.284-10, Article 284
Hauptverfasser:	Ghosh, Sheuly, Ueltzen, Katharina, George, Janine, Neugebauer, Jörg, Körmann, Fritz
Format:	Artikel
Sprache:	eng
Schlagworte:	639/301/1023/1026 639/301/1034/1035 639/301/119/997 Characterization and Evaluation of Materials Chemical bonds Chemistry and Materials Science Computational Intelligence Machine learning Magnetism Materials Science Mathematical and Computational Engineering Mathematical and Computational Physics Mathematical Modeling and Industrial Mathematics Medium entropy alloys Monte Carlo simulation Nearest-neighbor Theoretical
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Beschreibung
Zusammenfassung:	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.
ISSN:	2057-3960 2057-3960
DOI:	10.1038/s41524-024-01439-8