Berlin 2024 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 6: Interface Controlled Properties, Nanomaterials and Microstructure Design I
MM 6.3: Talk
Monday, March 18, 2024, 10:45–11:00, C 230
Segregation of light elements (H, B, C, N, O, P, S) to ferritic iron grain boundaries: A first principles study — •Han Lin Mai1, Tilmann Hickel1,2, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Straße 1, 40237 Düsseldorf, Germany — 2Federal Institute for Materials Research and Testing (BAM), Unter den Eichen 87, 12205 Berlin, Germany
Segregation of alloying or tramp elements to grain boundaries can drastically affect the properties of metallic alloys. Understanding segregation to grain boundaries is an important step towards constructing their defect phase diagrams and therefore critical to enable rational grain boundary engineering for alloys design. Smaller elements such as (H, B, C, N, O, P, S) often play a crucial role in segregation phenomena, but their positioning at grain boundaries are often ambiguous and make them challenging to study. To study the large number of possible 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 thus constructed large ab initio data sets we derive and discuss chemical and structural trends observed in the solute segregation behaviour. The features which are most important in evaluating site segregation for small elements are derived and discussed. We also benchmark various interatomic potentials against our DFT data to assess their compatibility with segregation studies.
Keywords: Grain boundary; Segregation; hydrogen embrittlement; high throughput; density functional theory