SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 40: Mechanical Properties and Allloy Design
MM 40.2: Vortrag
Donnerstag, 30. März 2023, 16:00–16:15, SCH A 251
Ab-initio study of partitioning of transition-metal elements in the γ/γ ′ microstructure of single-crystal superalloys — •Isabel Pietka1, Andreas Förner2, Manuel Köbrich2, Steffen Neumeier2, Ralf Drautz1, and Thomas Hammerschmidt1 — 1Ruhr-Universität Bochum, Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) — 2Friedrich-Alexander-Universität Erlangen-Nürnberg, Department of Materials Science & Engineering
The outstanding mechanical properties at high temperatures of Ni- and Co-base superalloys are closely tied to the underlying γ/γ ′ microstructure. Understanding the preferences of alloying elements for the γ matrix or γ ′ precipitates helps to develop new alloy compositions. In this work, we investigate the partitioning of the 3d, 4d, and 5d transition metals (TMs) in Ni3Al and Co3(Al,W) superalloys. In particular, we determine the preference of the TM elements for the γ or γ ′ phase by density functional theory calculations. We find clear trends of partitioning across the TM series that are in good agreement with experimental data. Our findings can be rationalized in terms of band filling and atomic size differences by moments analysis from bond order potential theory.