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Automated coordination corrected enthalpies with AFLOW-CCE

Publication ,  Journal Article
Friedrich, R; Esters, M; Oses, C; Ki, S; Brenner, MJ; Hicks, D; Mehl, MJ; Toher, C; Curtarolo, S
Published in: Physical Review Materials
April 1, 2021

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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Published In

Physical Review Materials

DOI

EISSN

2475-9953

Publication Date

April 1, 2021

Volume

5

Issue

4

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry
 

Citation

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Friedrich, R., Esters, M., Oses, C., Ki, S., Brenner, M. J., Hicks, D., … Curtarolo, S. (2021). Automated coordination corrected enthalpies with AFLOW-CCE. Physical Review Materials, 5(4). https://doi.org/10.1103/PhysRevMaterials.5.043803
Friedrich, R., M. Esters, C. Oses, S. Ki, M. J. Brenner, D. Hicks, M. J. Mehl, C. Toher, and S. Curtarolo. “Automated coordination corrected enthalpies with AFLOW-CCE.” Physical Review Materials 5, no. 4 (April 1, 2021). https://doi.org/10.1103/PhysRevMaterials.5.043803.
Friedrich R, Esters M, Oses C, Ki S, Brenner MJ, Hicks D, et al. Automated coordination corrected enthalpies with AFLOW-CCE. Physical Review Materials. 2021 Apr 1;5(4).
Friedrich, R., et al. “Automated coordination corrected enthalpies with AFLOW-CCE.” Physical Review Materials, vol. 5, no. 4, Apr. 2021. Scopus, doi:10.1103/PhysRevMaterials.5.043803.
Friedrich R, Esters M, Oses C, Ki S, Brenner MJ, Hicks D, Mehl MJ, Toher C, Curtarolo S. Automated coordination corrected enthalpies with AFLOW-CCE. Physical Review Materials. 2021 Apr 1;5(4).

Published In

Physical Review Materials

DOI

EISSN

2475-9953

Publication Date

April 1, 2021

Volume

5

Issue

4

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry