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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 Hickel^1,2, 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.