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      Aluminum depletion induced by co-segregation of carbon and boron in a bcc-iron grain boundary

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          Abstract

          The local variation of grain boundary atomic structure and chemistry caused by segregation of impurities influences the macroscopic properties of polycrystalline materials. Here, the effect of co-segregation of carbon and boron on the depletion of aluminum at a Σ5 (3 1 0 )[0 0 1] tilt grain boundary in a α − Fe-4 at%Al bicrystal is studied by combining atomic resolution scanning transmission electron microscopy, atom probe tomography and density functional theory calculations. The atomic grain boundary structural units mostly resemble kite-type motifs and the structure appears disrupted by atomic scale defects. Atom probe tomography reveals that carbon and boron impurities are co-segregating to the grain boundary reaching levels of >1.5 at%, whereas aluminum is locally depleted by approx. 2 at.%. First-principles calculations indicate that carbon and boron exhibit the strongest segregation tendency and their repulsive interaction with aluminum promotes its depletion from the grain boundary. It is also predicted that substitutional segregation of boron atoms may contribute to local distortions of the kite-type structural units. These results suggest that the co-segregation and interaction of interstitial impurities with substitutional solutes strongly influences grain boundary composition and with this the properties of the interface.

          Abstract

          The local variation of grain boundary atomic structure and chemistry caused by segregation of impurities influences the macroscopic properties of polycrystalline materials. Here, the effect of co-segregation of carbon and boron on the depletion of aluminum in a α − Fe grain boundary is shown.

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                Author and article information

                Contributors
                a.ahmadian@mpie.de
                Journal
                Nat Commun
                Nat Commun
                Nature Communications
                Nature Publishing Group UK (London )
                2041-1723
                14 October 2021
                14 October 2021
                2021
                : 12
                : 6008
                Affiliations
                [1 ]GRID grid.13829.31, ISNI 0000 0004 0491 378X, Max-Planck-Institut fuer Eisenforschung GmbH, ; Düsseldorf, Germany
                [2 ]GRID grid.474102.4, ISNI 0000 0000 8788 3619, Materials Center Leoben GmbH, ; Leoben, Austria
                [3 ]GRID grid.7445.2, ISNI 0000 0001 2113 8111, Department of Materials, Royal School of Mines, , Imperial College London, ; London, UK
                [4 ]GRID grid.181790.6, ISNI 0000 0001 1033 9225, Montanuniversität Leoben, ; Leoben, Austria
                Author information
                http://orcid.org/0000-0003-2452-2762
                http://orcid.org/0000-0003-3743-4200
                http://orcid.org/0000-0002-3789-4103
                http://orcid.org/0000-0002-4934-0458
                http://orcid.org/0000-0001-8620-4597
                http://orcid.org/0000-0003-4764-130X
                http://orcid.org/0000-0003-1601-8267
                Article
                26197
                10.1038/s41467-021-26197-9
                8516984
                34650043
                ba7d1db0-8706-4688-a731-29b274fb7e53
                © The Author(s) 2021

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

                History
                : 21 December 2020
                : 13 September 2021
                Categories
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                Custom metadata
                © The Author(s) 2021

                Uncategorized
                metals and alloys,surfaces, interfaces and thin films
                Uncategorized
                metals and alloys, surfaces, interfaces and thin films

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