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AKPIK: Arbeitskreis Physik, moderne Informationstechnologie und Künstliche Intelligenz
AKPIK 3: Poster
AKPIK 3.8: Poster
Thursday, March 21, 2024, 11:00–14:30, Poster B
Coupling experiment and simulation through a digital infrastructure for materials science — •Marian Bruns1, Jan Janßen1, Tilmann Hickel1,2, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung GmbH — 2Bundesanstalt für Materialforschung und -prüfung
Continuum-scale simulations require materials-parameters as input, either obtained in experiments or calculated from first principles. This process might require cumbersome, manual adjustments, especially for hardly accessible data. Also, a lack of established frameworks for sharing multiscale data hampers collaborations. This includes shortcomings in the semantic documentation of data acquisition and workflows lacking reproducibility. A major goal of the initiative "Platform MaterialDigital" is to address these issues via a prototypical infrastructure. Participants can access and set up digital environments providing tools for different steps of the scientific workflow. Data pre- and postprocessing can be performed as well as simulations via the integrated development environment pyiron. We show the advantages of the interplay of digital infrastructure, ontologies, and workflows in a digital framework. Mechanical properties of a S355 steel grade are evaluated. Initially, we perform data exploration, acquisition and processing by using the semantic description of metadata hosted on a remote triplestore, enabling us to calculate elastic moduli after cold rolling. This information is used as an input for a continuum-scale simulation on uniaxial compression. We demonstrate how the different steps can be performed via a web-based interface on a provided infrastructure.
Keywords: data-driven materials science; workflows; Digital infrastructure; Data management