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Solubility and segregation of B in paramagnetic fcc Fe
Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..
Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..
Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..
Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..
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2022 (English)In: Physical Review Materials, E-ISSN 2475-9953, Vol. 6, no 2, article id 023604Article in journal (Refereed) Published
Abstract [en]

Boron solubility and segregation in paramagnetic (PM) fcc iron have been investigated by means of DFT calculations. The results focus on the Boron site preference in both bulk and coincidence site lattice model Sigma 5 (012) GB in fcc Fe and evaluate the validity of different model approaches for modeling the PM state. Boron and PM fcc iron are predicted to form an interstitial solid solution. The PM state model and pressure correction have been introduced into the 0 K DFT calculations to evaluate Boron solubility in fcc Fe as a function of its thermal lattice expansion within the temperature range of 0-1670 K. The relatively high segregation energy of Boron of about -1.57 eV to both interstitial and substitutional GB sites at 0 K is predicted to substantially decrease with thermal lattice expansion, reaching the value of about -0.3 eV at the lattice parameter of fcc Fe corresponding to 1670 K. The contribution of the PM state to the segregation energy was found to be of the order of 0.1 eV compared to the nonmagnetic calculations.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2022. Vol. 6, no 2, article id 023604
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-310208DOI: 10.1103/PhysRevMaterials.6.023604ISI: 000766666300002Scopus ID: 2-s2.0-85126271305OAI: oai:DiVA.org:kth-310208DiVA, id: diva2:1648314
Note

QC 20220330

Available from: 2022-03-30 Created: 2022-03-30 Last updated: 2022-06-25Bibliographically approved

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Ruban, Andrei V.

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CiteExportLink to record
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