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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.37: Poster
Montag, 17. März 2025, 18:30–20:30, P1
Modelling and Descriptor-based Synthesizability Analysis of High-Entropy Materials — •Chen-Chen Er1 and Rico Friedrich1,2,3 — 1TU Dresden — 2Helmholtz-Zentrum Dresden-Rossendorf, Dresden — 3Duke University, Durham, USA
High-entropy materials (HEMs) are single-phase multi-component disordered systems with unique electronic and thermal properties that are promising for applications in the energy and electronics sectors. HEMs include disordered ceramics such as carbides, nitrides, or oxides with ordered anion sublattices and disorder on the cation sites. There are typically five or more cation species to maximize configurational entropy.
Efficient modelling of the disordered systems is conducted based on an ensemble of supercells approach as implemented in the partial occupation algorithm (POCC) [1] within the AFLOW framework [2,3]. Predictive descriptors including the entropy forming ability (EFA) [4] and disordered enthalpy-entropy descriptor (DEED) [5] are crucial to assess synthesizability. Here, we present results for several high-entropy ceramics, including their electronic properties and synthesizability.
[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).
[5] S. Divilov et al., Nature 625, 66 (2024).
Keywords: High-entropy materials; AFLOW; Synthesizability; Disordered systems; High-throughput calculations