Surface segregation in Cr–Mn–Fe–Co–Ni high entropy alloys

Ferrari, Alberto; Körmann, Fritz

doi:10.1016/j.apsusc.2020.147471

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Surface segregation in Cr–Mn–Fe–Co–Ni high entropy alloys

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Körmann, Fritz
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands;

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Ferrari, A., & Körmann, F. (2020). Surface segregation in Cr–Mn–Fe–Co–Ni high entropy alloys. Applied Surface Science, 533: 147471. doi:10.1016/j.apsusc.2020.147471.

Cite as: https://hdl.handle.net/21.11116/0000-0007-0A86-7

Abstract

The reactivity of the surface of multicomponent metals such as High Entropy Alloys (HEAs) is rapidly gaining importance for corrosion and catalytic applications, but the mechanisms of surface segregation in these complex materials are poorly understood. Here we investigate with ab initio calculations the segregation thermodynamics in the magnetic Cr-Mn-Fe-Co-Ni HEA in vacuum, in the presence of O at the surface, and in the oxide phase. We predict a weak segregation of Ni for Cr-, Mn-, and Fe-rich alloys in vacuum and a very strong segregation of Cr and Mn upon exposure to O. © 2020 The Author(s)