Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 12: Computational Materials Modelling: Physics of Ensembles 1
MM 12.5: Vortrag
Dienstag, 6. September 2022, 11:15–11:30, H44
Automated Corrections for Materials Design of Ionic Systems: AFLOW-CCE — •Rico Friedrich1,2, Marco Esters1, Corey Oses1, Stuart Ki1, Maxwell J. Brenner1, David Hicks1, Michael J. Mehl1, Cormac Toher1, and Stefano Curtarolo1,3 — 1Center for Autonomous Materials Design, Duke University, USA — 2Helmholtz-Zentrum Dresden-Rossendorf, Dresden — 3Materials Science, Electrical Engineering, and Physics, Duke University, USA
Materials databases such as AFLOW [1] leverage ab initio calculations for autonomous materials design. The predictive power critically relies on accurate formation enthalpies — quantifying the thermodynamic stability of a system. For ionic materials such as oxides and nitrides, standard DFT leads to errors of several hundred meV/atom [2,3].
We have recently developed the "coordination corrected enthalpies" (CCE) method yielding highly accurate room temperature formation enthalpies with mean absolute errors down to 27 meV/atom [3]. Here, we introduce AFLOW-CCE [4] — our implementation of CCE into the AFLOW framework. It provides a tool where users can input a structure file and receive the CCE corrections, or even the CCE formation enthalpies if pre-calculated LDA, PBE or SCAN values are provided. The implementation features a command line tool, a web interface, and a Python environment.
[1] S. Curtarolo et al., Comput. Mater. Sci. 58, 218 (2012).
[2] V. Stevanović et al., Phys. Rev. B 85, 115104 (2012).
[3] R. Friedrich et al., npj Comput. Mater. 5, 59 (2019).
[4] R. Friedrich et al., Phys. Rev. Mater. 5, 043803 (2021).