Browsing by Author "Ghosh, Sheuly"

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    Chemical ordering and magnetism in face-centered cubic CrCoNi alloy
    (2024) Ghosh, Sheuly; Ueltzen, Katharina; George, Janine; Neugebauer, Jörg; Körmann, Fritz
    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 L12/L10 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 MoPt2 and L12/L10 type of order, which may explain opposing experimental and theoretical findings.