A map of single-phase high-entropy alloys
(2023) Nature Communications — Vol. 14, n° 1, p. 2856 (2023)
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- Authors
Gorsse, Stéphane 
Hautier, Geoffroy
- Abstract
- High-entropy alloys have exhibited unusual materials properties. The stability of equimolar single-phase solid solution of five or more elements is supposedly rare and identifying the existence of such alloys has been challenging because of the vast chemical space of possible combinations. Herein, based on high-throughput density-functional theory calculations, we construct a chemicalmap of single-phase equimolar high-entropy alloys by investigating over 658,000 equimolar quinary alloys through a binary regular solid-solution model. We identify 30,201 potential single-phase equimolar alloys (5% of the possible combinations) formingmainly in body-centered cubic structures. We unveil the chemistries that are likely to form high-entropy alloys, and identify the complex interplay among mixing enthalpy, intermetallics formation, and melting point that drives the formation of these solid solutions. We demonstrate the power of our method by predicting the existence of two new highentropy alloys, i.e. the body-centered cubic AlCoMnNiV and the face-centered cubic CoFeMnNiZn, which are successfully synthesized.
- Affiliations
Univ. Bordeaux Bordeaux INP Darmouth College Thayer School of Engineering
Citations
Chen, W., Hilhorst, A., Bokas, G., Gorsse, S., Jacques, P., & Hautier, G. (2023). A map of single-phase high-entropy alloys. Nature Communications, 14(1), 2856. https://doi.org/10.1038/s41467-023-38423-7 (Original work published 2023)