Dresden 2017 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 34: Poster session II
MM 34.6: Poster
Dienstag, 21. März 2017, 18:30–20:30, P4
The Mg(111)/H2O interface studied by empirical potentials and density functional theory using automated tools — •Sudarsan Surendralal, Mira Todorova, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Straße 1, 40237 Düsseldorf
Modern supercomputers have made efficient electronic structure and atomistic simulation methods commonplace. Integrated computational materials design involves the combination of computational data associated with different length and/or time scales to aid materials discovery and the understanding of materials properties. However, the combination of different methods is often tedious in practice, since input and output of the employed methods have usually different formats. Our in-house python based computational materials library PyIron, handles this problem with the use of a database backend and the hierarchical HDF5 data storage format, which provides a user friendly interface to popular simulation packages. The capabilities of PyIron will be demonstrated using the Mg(111)/water interface, which is of interest for electrochemical applications. Water structures obtained by molecular dynamic simulations performed using an empirical TIP3P potential are easily integrated to provide a good starting configuration for the water structure used within the ab-initio calculations of the Mg(111)/H2O interface. The then computed electronic structure provides insight into bonding and interactions at the metal water interface.