Dresden 2026 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 19: Poster Session
MM 19.2: Poster
Dienstag, 10. März 2026, 18:00–20:00, P5
Coordination Corrected Enthalpies for the Thermodynamics of Ionic Materials — •Balaram Thakur1,2 and Rico Friedrich1,2 — 1Technische Universität Dresden, 01062 Dresden. — 2Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden.
Accurate formation enthalpies are essential for data-driven materials discovery. Density functional theory (DFT) predictions are accurate for compounds chemically similar to their elemental references (metallic systems like alloys). However, for ionic materials, it shows large deviations from the experimental values (≥ 100 meV/atom), leading to incorrect stability predictions. The coordination-corrected enthalpies (CCE)[1] method addresses this issue by applying corrections based on oxidation state and cation coordination number. This reduces errors to about 25 meV/atom and resolves inconsistencies among polymorphs.
Here, we extend CCE beyond oxides to halides, focusing on fluorides and chlorides, chosen for their diverse bonding environments and technological relevance in the energy sector, electronics, and optics. Using AFLOW [2,3], these corrections broaden the applicability of CCE and improve thermodynamic predictions for halogen-based ionic compounds, thus enabling more reliable design and screening of functional materials.
[1] R. Friedrich, et al., npj Comput. Mater. 5, 59 (2019).
[2] R. Friedrich, et al., Phys. Rev. Mater. 5, 043803 (2021).
[3] S. Divilov, et al., High Entropy Alloys and Mater. 3, 178 ( 2025).
Keywords: Density Functional Theory; Thermodynamics; Ionic compounds; Formation Energy; Coordination Corrected Enthalpies