Automated coordination corrected enthalpies with AFLOW-CCE
The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their formation enthalpies. Progress requires leveraging physically insightful correction methods. The recently introduced coordination corrected enthalpies (CCE) method delivers accurate formation enthalpies with mean absolute errors close to room temperature thermal energy, i.e., ≈25 meV/atom. The CCE scheme, depending on the number of cation-anion bonds and oxidation state of the cation, requires an automated analysis of the system to determine and apply the correction. Here, we present AFLOW-CCE-our implementation of CCE into the AFLOW framework for computational materials design. It features a command line tool, a web interface, and a Python environment. The workflow includes a structural analysis, automatically determines oxidation numbers, and accounts for temperature effects by parametrizing vibrational contributions to the formation enthalpy per bond.
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- 5104 Condensed matter physics
- 4016 Materials engineering
- 3403 Macromolecular and materials chemistry
Citation
Published In
DOI
EISSN
Publication Date
Volume
Issue
Related Subject Headings
- 5104 Condensed matter physics
- 4016 Materials engineering
- 3403 Macromolecular and materials chemistry