Regensburg 2022 – scientific programme

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O: Fachverband Oberflächenphysik

O 39: Tribology

O 39.1: Talk

Wednesday, September 7, 2022, 10:30–10:45, H6

Automated calculation of surface energies of arbitrary crystals — •Firat Yalcin and Michael Wolloch — Computational Materials Physics, Faculty of Physics, University of Vienna, Kolingasse 14-16, 1090 Vienna

The surface energy is one of the most fundamental properties of the surface facets of a crystal, determining the stability, equilibrium shape, catalytic activity, and other phenomena like surface segregation and roughening. In this work, we present a high-throughput workflow to calculate the surface energies of arbitrary crystals, accounting for all possible Miller indices and different terminations, using density functional theory (DFT). By employing available open-source libraries and custom-made tools, every step from querying bulk structures from various databases to the generation of slabs with precise geometries and subsequent DFT calculations is performed automatically and with minimal user input. Surface energies, Wulff shapes, as well as all in- and outputs, are automatically saved into an easily accessible, OPTIMADE compliant database. Example results are presented for some non-trivial surfaces with complex geometries to showcase the capabilities and validate our approach.