Short-range order and phase stability of CrCoNi explored with machine learning potentials
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, TU Delft - Team Marcel Sluiter)
More Info
expand_more
Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.
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.
help_outline