Dresden 2020 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 43: Computational Materials Modelling - Alloys II

MM 43.5: Vortrag

Mittwoch, 18. März 2020, 18:15–18:30, BAR 205

Implementation of the coordination corrected enthalpies method into AFLOW — •Rico Friedrich1, Marco Esters1, Corey Oses1, Demet Usanmaz1, Cormac Toher1, and Stefano Curtarolo1,21Center for Autonomous Materials Design, Duke University, USA — 2Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, USA

The AFLOW database and software leverages ab initio calculations for autonomous materials design [1]. The predictive power critically relies on accurate formation enthalpies – quantifying the thermodynamic stability of a compound. For polar materials such as chalcogenides (e.g. oxides), pnictides (e.g. nitrides), and halides, standard semi-local 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]. The approach is also capable of correcting the relative stability of polymorphs – an advantage versus earlier schemes. Here, we introduce a tool where users can input a structure file of their system and receive the CCE corrections, or even the CCE formation enthalpies if pre-calculated LDA, PBE or SCAN formation energies are provided. The results can be used for the computational design of polar compounds such as battery materials, defect systems, and high-entropy phases.
[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).

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