Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Ab-initio based search for late blooming phase compositions in iron alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-5059-1791
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. 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, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-5031-919X
Ryssland.
Show others and affiliations
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 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.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 509, p. 225-236
Keywords [en]
Iron alloys, ab initio calculations, Solute clusters, Precipitate phases
National Category
Inorganic Chemistry
Identifiers
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
Funder
Swedish Nuclear Fuel and Waste Management Company, SKBVinnova
Note

QC 20180919

Available from: 2018-09-19 Created: 2018-09-19 Last updated: 2019-08-20Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

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

Search in DiVA

By author/editor
Delandar, Arash HosseinzadehGorbatov, O. I.Selleby, MalinKorzhavyi, Pavel A.
By organisation
Materials Science and EngineeringMultiscale Materials Modelling
In the same journal
Journal of Nuclear Materials
Inorganic Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 405 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf