Dresden 2017 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 37: Topical session: Data driven materials design - defect engineering
MM 37.1: Topical Talk
Mittwoch, 22. März 2017, 10:15–10:45, BAR 205
Data-driven theory-guided materials design containing scale-bridging concepts — •Martin Friák1,2,3, Stefanie Sandlöbes4,3, Zongrui Pei3, David Holec5, Mojmír Šob2,1,6, Jörg Neugebauer3, and Dierk Raabe3 — 1Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, Czech Republic — 2Central European Institute of Technology, CEITEC MU, Masaryk University, Brno, Czech Republic — 3Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany — 4Institut für Metallkunde und Metallphysik, RWTH Aachen University, Aachen, Germany — 5Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Leoben, Austria — 6Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
Ab initio based calculations combined with scale-bridging models have recently emerged as powerful tools in modern materials design. Their further enormous progress has just started thanks to the recent onset of open-access databases with quantum-mechanical results. The talk will provide selected examples of materials development based on data-driven analysis, its combination with traditional concepts (e.g., CALPHAD) and experimental verification. The theory-guided materials design will be exemplified by the case of novel ductile Mg-based alloys assessed by pattern extraction, introduction of generalized descriptors, and multi-dimensional search for optimum compositions. Further, the development of new superalloys employing open-access databases will illustrate the need of their critical cross-validation against experiments.