SKM 2023 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 29: Data Driven Materials Science: Big Data and Work Flows – Electronic Structure
MM 29.3: Talk
Wednesday, March 29, 2023, 12:15–12:30, SCH A 251
Chemical ordering and magnetism in CrCoNi Medium Entropy Alloy — •Sheuly Ghosh1, Vadim Sotskov2, Alexander Shapeev2, Jörg Neugebauer1, and Fritz Körmann1,3 — 1Max-Planck-Institut für Eisenforschung GmbH — 2Skolkovo Institute of Science and Technology — 3Delft University of Technology
The equiatomic CrCoNi medium entropy alloy is a prototypical multiple-principal element alloy (MPEA), exhibiting many superior mechanical properties. Short-range order (SRO) is known to affect the thermodynamic phase stability as well as mechanical and magnetic properties of MPEA alloys. In CrCoNi also, the presence of SRO and its impact on different aspects has been intensively discussed in various studies. In our recent study, we identified the ground-state ordered structure for this alloy combining ab initio calculations and on-lattice machine-learning interatomic potentials. Based on these studies, an ordered Cr(Ni,Co)2 phase (MoPt2-type) was found. In present work, we further discuss the stability of the newly identified ordered structure and compare them with the previously suggested ones, particularly with respect to magnetism, local atomic relaxation energies as well as volume fluctuations.