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Ab-initio based search for late blooming phase compositions in iron alloys
Department of Materials Science and Engineering, KTH Royal Institute of Technology.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Materials Science and Engineering, KTH Royal Institute of Technology.
Department of Materials Science and Engineering, KTH Royal Institute of Technology.
Institute of Metal Physics, Ural Division RAS.
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2018 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 509, p. 225-236Article in journal (Refereed) Published
Abstract [en]

We present a systematic analysis, based on ab initio calculations, of concentrated solute arrangements and precipitate phases in Fe-based alloys. The input data for our analysis are the calculated formation and interaction energies of point defects in the iron matrix, as well as the energies of ordered compounds that represent end-members in the 4-sublattice compound energy model of a multicomponent solid solution of Mg, Al, Si, P, S, Mn, Ni, and Cu elements and also vacancies in bcc Fe. The list of compounds also includes crystal structures obtained by geometric relaxation of the end-member compounds that in the cubic structure show weak mechanical instabilities (negative elastic constants) and also the G-phase Mn6(Ni,Fe)16(Si,P)7 having a complex cubic structure. A database of calculated thermodynamic properties (crystal structure, molar volume, enthalpy of formation, and elastic constants) of the most stable late-blooming-phase candidates is thus obtained. The results of this ab initio based theoretical analysis compare well with the recent experimental observations and predictions of thermodynamic calculations employing Calphad methodology.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 509, p. 225-236
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Applied Physics
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URN: urn:nbn:se:ltu:diva-70203DOI: 10.1016/j.jnucmat.2018.06.028Scopus ID: 2-s2.0-85049458637OAI: oai:DiVA.org:ltu-70203DiVA, id: diva2:1236774
Note

Validerad;2018;Nivå 2;2018-08-06 (andbra)

Available from: 2018-08-06 Created: 2018-08-06 Last updated: 2018-08-09Bibliographically approved

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Gorbatov, Oleg I.

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