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

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.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0007-0A86-7 Version Permalink: https://hdl.handle.net/21.11116/0000-000B-5FCC-6
Genre: Journal Article

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1-s2.0-S0169433220322285-main.pdf (Publisher version), 2MB
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2020
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The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license
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http://creativecommons.org/licenses/by/4.0

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 Creators:
Ferrari, Alberto1, 2, Author           
Körmann, Fritz3, 4, Author           
Affiliations:
1Materials Science and Engineering, Delft University of Technology, Delft, 2628CD, The Netherlands, ou_persistent22              
2RUB Research School, Ruhr Universität Bochum, Bochum, 44801, Germany, ou_persistent22              
3Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
4Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              

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Free keywords: Calculations; Chromium alloys; Cobalt alloys; Corrosion; Entropy; High-entropy alloys; Manganese alloys; Nickel alloys; Surface segregation, Ab initio calculations; Catalytic applications; Complex materials; In-vacuum; Multicomponents; Oxide phase, Iron alloys
 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)

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Language(s): eng - English
 Dates: 2020-12-15
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.apsusc.2020.147471
 Degree: -

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Project name : This work was supported by the Ruhr University Research School PLUS, funded by Germany’s Excellence Initiative [DFG GSC 98/3]. The authors thank Andrei Ruban for the very generous help with the EMTO program, Yuji Ikeda for providing the structures for the calculation of the bulk chemical potential, and Mira Todorova, Marcel Sluiter, and Jörg Neugebauer for inspiring discussions.
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Title: Applied Surface Science
  Abbreviation : Appl. Surf. Sci.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: 7 Volume / Issue: 533 Sequence Number: 147471 Start / End Page: - Identifier: ISSN: 0169-4332
CoNE: https://pure.mpg.de/cone/journals/resource/954928576736