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Ab-initio based search for late blooming phase compositions in iron alloys
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.ORCID-id: 0000-0001-5059-1791
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Flerskalig materialmodellering. Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97187, Luleå, Sweden; Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, 455000, Magnitogorsk, Russia.ORCID-id: 0000-0001-8629-5193
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.ORCID-id: 0000-0001-5031-919X
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2018 (Engelska)Ingår i: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 509, s. 225-236Artikel i tidskrift (Refereegranskat) 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 Mn-6(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.

Ort, förlag, år, upplaga, sidor
Elsevier, 2018. Vol. 509, s. 225-236
Nyckelord [en]
Iron alloys, ab initio calculations, Solute clusters, Precipitate phases
Nationell ämneskategori
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Identifikatorer
URN: urn:nbn:se:kth:diva-234563DOI: 10.1016/j.jnucmat.2018.06.028ISI: 000442483300026Scopus ID: 2-s2.0-85049458637OAI: oai:DiVA.org:kth-234563DiVA, id: diva2:1249517
Forskningsfinansiär
Svensk Kärnbränslehantering, SKBVinnova
Anmärkning

QC 20180919

Tillgänglig från: 2018-09-19 Skapad: 2018-09-19 Senast uppdaterad: 2019-08-20Bibliografiskt granskad

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Delandar, Arash HosseinzadehGorbatov, O. I.Selleby, MalinKorzhavyi, Pavel A.

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Delandar, Arash HosseinzadehGorbatov, O. I.Selleby, MalinKorzhavyi, Pavel A.
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Journal of Nuclear Materials
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