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Journal of Materials Science

Erschienen in:

08.10.2019 | Metals & corrosion

Influence of the segregation of 3d transition metal solutes on the elastic modulus of a tilt grain boundary in bcc Fe: ab initio local analysis

verfasst von: Zhuo Xu, Shingo Tanaka, Masanori Kohyama

Erschienen in: Journal of Materials Science | Ausgabe 7/2020

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Abstract

We investigated the elastic modulus changes normal to the interface of a coincidence tilt grain boundary (GB) in bcc Fe by the substitutional segregation of 3d transition metal (TM) solutes. For the \(\Sigma \)11(332) GB, we obtained cell-averaged elastic moduli by applying small tensile and compressive strains to the GB supercell normal to the interface with and without the solute segregation, where local strains or local responses at GB atoms and segregated 3d-TM atoms were analyzed. We observed that the segregations of V to the looser site and Co to the tighter site remarkably enhance the elastic modulus normal to the GB, while the segregations of Sc and Cu remarkably reduce it. The strengthening by V and Co is originated from the strong bonding between solute and neighboring Fe atoms at the GB interface, as represented by the changes of local elastic moduli and local densities of states.

Vorheriger Artikel Dry sliding wear mechanisms of Ce in aluminum bronze coatings

Nächster Artikel Mechanism of intermetallic compound formation during the dissimilar friction stir welding of aluminum and steel

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Titel: Influence of the segregation of 3d transition metal solutes on the elastic modulus of a tilt grain boundary in bcc Fe: ab initio local analysis
verfasst von: Zhuo Xu
Shingo Tanaka
Masanori Kohyama
Publikationsdatum: 08.10.2019
Verlag: Springer US
Erschienen in: Journal of Materials Science / Ausgabe 7/2020
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-019-04105-3

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