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Efficient Modelling and Synthesizability Descriptors of High-Entropy Ceramics

Friedrich, R.; Divilov, S.; Eckert, H.; Hicks, D.; Oses, C.; Toher, C.; Curtarolo, S.


High entropy materials have recently attracted significant interest due to their appealing mechanical, catalytic, and electronic properties.
High-entropy ceramics consist of an ordered anion sublattice of carbon, nitrogen or oxygen and a disordered cation sublattice maximizing configurational entropy by randomly occupying it by five or more cation species (transition metal elements).
The reliable computational modelling of such systems can be realized by the partial occupation algorithm [1] implemented within the AFLOW software for materials design [2,3] by expanding the disordered system into a large set of ordered structures. These cells can then be treated by high-throughput ab initio calculations. For the actual realization of high-entropy materials, predictive synthesizability descriptors such as the entropy-forming ability (EFA) [4] are needed. We present here results on several high-entropy ceramic candidates, apply different synthesizability descriptors, and study their electronic and mechanical properties.
[1] K. Yang et al., Chem. Mater. 28, 6484 (2016).
[2] C. Oses et al., Comput. Mater. Sci. 217, 111889 (2023).
[3] M. Esters et al., Comput. Mater. Sci. 216, 111808 (2023).
[4] P. Sarker et al., Nat. Commun. 9, 4980 (2018).

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