Regensburg 2022 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 25: Data Driven Materials Science: Computational Frameworks / Chemical Complexity
MM 25.6: Talk
Wednesday, September 7, 2022, 17:45–18:00, H46
Phase stability and short range order in CrCoNi medium entropy alloy — •Sheuly Ghosh1, Vadim Sotskov2, Alexander Shapeev2, Fritz Koermann1,3, and Joerg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung GmbH — 2Skolkovo Institute of Science and Technology — 3Delft University of Technology
One of the key components in the design and exploration of multicomponent alloys is the knowledge about its phase stability. The solid solution of multicomponent alloys are often assumed to be ideally random. However, short-range order, which is challenging to quantify by experiments, is known to affect the mechanical properties of alloys. An important issue to address is therefore to quantify the degree of local chemical ordering as function of temperature and its chemical nature.
In the present work, we have investigated short-range order (SRO) and its impact on phase stability in CrCoNi medium entropy alloy. This alloy is known for its cryogenic damage tolerance and general mechanical superiority. For this purpose, we have employed a recently proposed computationally efficient on-lattice machine-learning interatomic potential called low-rank potentials. These potentials are capable of accurately representing interactions in a system with many chemical components which is used in subsequent Monte Carlo simulations. The potentials are trained on DFT supercell calculations and thus allow to systematically include the impact of local lattice distortions. The computed short-range order parameters and observed ordering are discussed in view of recent simulation and experimental works.