Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session 2
MM 18.3: Poster
Dienstag, 6. September 2022, 17:30–20:00, P2
High-throughput calculations for proprety maps of solids — •Daniela Ivanova1, Daniel Wortmann1, Stefan Blügel1, and Matthias Wuttig2 — 1Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, Germany — 2Department of Physics, RWTH Aachen University, Aachen, Germany
Over the last two decades, high-throughput computation has become a vital pillar of the scientific research and development process in the field of computational science. In order to forecast material properties for a larger sets of atomic configurations, Density Functional Theory (DFT) as a widely utilized and high-predictive-power first-principles approach, has become increasingly frequent to be used robust and automated. In this work, the DFT open-source of an integrated suite of codes for electronic-structure calculations, Quantum ESPRESSO is used as connected and deployed through the open source Automated Interactive Infrastructure and Database for Computational Science AiiDA framework to achieve automation. Aside from the existence of (1) covalent, (2) metallic, and (3) ionic bonding, as well as the two weaker forms of (4) hydrogen and (5) van der Waals bonding, compelling evidence has been found that a new bonding mechanism prevails in crystalline phase change materials, termed as*(6)’metavalend bonding*. The materials data set chosen for high-throughput computing and calculation of the relevant materials properties supplies essential data for mapping distinctions between the bonding mechanisms. Such property maps can also lead to the conjecture of a sixth bonding mechanism (MVB).