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MM: Fachverband Metall- und Materialphysik
MM 5: Topical Session Interface Dominated Phenomena - Poster
MM 5.2: Poster
Tuesday, September 28, 2021, 10:00–12:45, P
Enabling materials design of ionic systems with automated corrections: AFLOW-CCE — •Rico Friedrich1,2, Marco Esters1, Corey Oses1, Stuart Ki1, Maxwell J. Brenner1, David Hicks1, Michael J. Mehl1, Mahdi Ghorbani-Asl2, Arkady Krasheninnikov2, Cormac Toher1, and Stefano Curtarolo1,3 — 1Center for Autonomous Materials Design, Duke University, USA — 2Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany — 3Materials Science, Electrical Engineering, Physics and Chemistry, 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]: 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 results can be used for the design of e.g. 2D materials.
[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).