Short-range order and phase stability of CrCoNi explored with machine learning potentials

Journal article (2022)

Authors

Sheuly Ghosh Max-Planck-Institut für Eisenforschung
Vadim Sotskov Skolkovo Institute of Science and Technology
Alexander Shapeev Skolkovo Institute of Science and Technology
Jörg Neugebauer Max-Planck-Institut für Eisenforschung
F.H.W. Körmann Max-Planck-Institut für Eisenforschung, Team Marcel Sluiter - Mechanical, Maritime and Materials Engineering
Research Group
Team Marcel Sluiter (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2022 Sheuly Ghosh, Vadim Sotskov, Alexander V. Shapeev, Jörg Neugebauer, F.H.W. Körmann
DOI: https://doi.org/10.1103/PhysRevMaterials.6.113804
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Published Date

2022

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Materials Science and Engineering

Research Group

Team Marcel Sluiter

Abstract

We present an analysis of temperature-dependent atomic short-range ordering and phase stability of the face-centered cubic CrCoNi medium-entropy alloy employing a combination of ab initio calculations and on-lattice machine learning interatomic potentials. Temperature-dependent properties are studied with canonical Monte Carlo simulations. At around 975 K a phase transition into an ordered Cr(Ni,Co)2 phase (MoPt2-type) is found. This hitherto not reported state has an ordering energy twice as large than the ordered structures previously suggested. We show that magnetism is not responsible for the observed chemical ordering.