Sublattice formation in CoCrFeNi high-entropy alloy

Sublattice formation in CoCrFeNi high-entropy alloy

In this work, we investigated short-range ordering in the equiatomic CoCrFeNi high-entropy alloy by means of a machine-learning interatomic potential. The potential was represented as a low-rank tensor. The tensor coefficients were determined in order to reproduce the results of DFT calculations. Th...

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Veröffentlicht in:Intermetallics 2019-09, Vol.112, p.106542, Article 106542
Hauptverfasser: Meshkov, E.A., Novoselov, I.I., Shapeev, A.V., Yanilkin, A.V.
Format: Artikel
Sprache:eng
Schlagworte:
Ab-initio calculations
Algorithms
Chromium
Entropy of formation
High entropy alloys
Machine learning
Mathematical analysis
Monte Carlo simulation
Multiscale
Order/disorder transformation
Tensors
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Zusammenfassung:In this work, we investigated short-range ordering in the equiatomic CoCrFeNi high-entropy alloy by means of a machine-learning interatomic potential. The potential was represented as a low-rank tensor. The tensor coefficients were determined in order to reproduce the results of DFT calculations. This potential was used in an on-lattice Metropolis Monte-Carlo algorithm. We established, for the first time, that iron and chromium atoms form sublattices at the temperatures below 600°C and 1230°C, respectively. [Display omitted]
ISSN:0966-9795
1879-0216
DOI:10.1016/j.intermet.2019.106542