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MM: Fachverband Metall- und Materialphysik
MM 32: Topical Session: Defect Phases I
MM 32.4: Talk
Wednesday, March 29, 2023, 16:45–17:00, SCH A 216
Towards high-throughput generation of defect phase diagrams: grain boundary solute segregation analysis in Fe base alloys — •Han Lin Mai Mai1,2, Tilmann Hickel1, Daniel Scheiber3, Lorenz Romaner4, Carl Cui2, Simon Ringer2, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung GmbH — 2The University of Sydney — 3Materials Center Leoben GmbH, Austria — 4Montanuniversität Leoben, Austria
Understanding segregation to grain boundaries, and eventually their defect phase diagrams, is critical to enable rational grain boundary engineering for alloys design. Here, we discuss the progress and challenges one may face when generating such a database of defect-solute interactions, in the context of studying of grain boundary segregation of solutes and impurities in Fe GBs. To compute the large number of relevant defect-solute interactions we have performed high-throughput ab initio calculations using efficient and highly automated workflows using pyiron. The study has been performed across a representative set of coincident-site-lattice (CSL) type tilt GBs. Based on the large ab-initio datasets, we extract and analyse the chemical and structural trends observed in the solute segregation behaviour across the periodic table.