Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 11: Structurally and Chemically Complex Alloys
MM 11.6: Talk
Tuesday, March 10, 2026, 11:30–11:45, SCH/A215
Modelling Bulk and Confined High-entropy Materials — •Chen-Chen Er1,2, Tom Barnowsky1,2, and Rico Friedrich1,2 — 1TU Dresden — 2Helmholtz-Zentrum Dresden Rossendorf, Dresden
High-entropy materials (HEMs) are single-phase multi-component disordered systems with unique electronic, mechanical, 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 metal cation sites. Generally, five or more cation species are required to maximize configurational entropy.
In our work, efficient modelling of the disordered systems is conducted based on an ensemble of ordered structures 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 new results for several bulk and confined high-entropy ceramics.
[1] K. Yang et al., Chem. Mater. 28, 6484 (2016).
[2] M. Esters et al., Comput. Mater. Sci. 216, 111808 (2023).
[3] S. Divilov et al., High Entropy Alloys Mater. 3, 178 (2025).
[4] P. Sarker et al., Nat. Commun. 9, 4980 (2018).
[5] S. Divilov et al., Nature 625, 66 (2024).
Keywords: High-entropy ceramics; Surfaces; Computational materials science; High-through computing; Disordered systems