Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 10: Poster Session 1
MM 10.25: Poster
Montag, 5. September 2022, 18:00–20:00, P2
Ab initio study on novel precipitate-matrix interfaces in Al-Sc based alloys — •Ujjal Saikia1, Tilmann Hickel1,2, Sankaran Shanmugam3, Sergiy V. Divinski4, and Gerhard Wilde4 — 1Department of Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH — 2BAM Bundesanstalt für Materialforschung und -prüfung — 3Indian Institute of Technology Madras — 4Institute of Materials Physics, University of Münster
The cube-on-cube orientation relationship (OR) with the Al matrix has been accepted as the orientation relationship for the coherent nano-scaled Al3Sc-based particles in Al. Recently, in a severely cold-rolled and subsequently annealed Al-Sc-Zr-Ti alloy, atomic-scale investigations using high resolution scanning transmission electron microscopy (HRSTEM) reveals a novel type of precipitate/matrix coherency.
We performed density functional theory (DFT) based total energy calculations to understand the mechanism of formation of this new type of precipitate/matrix coherency between Al3Sc and Al matrix and to compare it with the established interfaces. Our DFT results reveal that the newly observed interface corresponds to a local minimum of energy and there is an energy penalty for the interface boundary to ‘escape’ the particle. We also studied segregation behavior of Sc atoms to probe the initial stage of formation of the observed novel Al3Sc/Al interface.