Automated coordination corrected enthalpies with AFLOW-CCE
| Autor: | David Hicks, Michael J. Mehl, Corey Oses, Rico Friedrich, Cormac Toher, Stefano Curtarolo, M. J. Brenner, Marco Esters, S. Ki |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Condensed Matter - Materials Science
Materials science Physics and Astronomy (miscellaneous) business.industry Enthalpy Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Thermodynamics Ionic bonding 02 engineering and technology Approx 021001 nanoscience & nanotechnology 01 natural sciences Oxidation state 0103 physical sciences Atom General Materials Science Density functional theory 010306 general physics 0210 nano-technology business Thermal energy Line (formation) |
| Zdroj: | Physical Review Materials 5(2021), 043803 |
| ISSN: | 2475-9953 |
| DOI: | 10.1103/physrevmaterials.5.043803 |
| Popis: | 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., 25meV/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. Comment: 11 pages, 4 figures, 2 tables |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|