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 modeling of decomposition in iron based alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Institute of Quantum Materials Science, Russian Federation; Nosov Magnitogorsk State Technical University, Russian Federation.ORCID iD: 0000-0001-8629-5193
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Institute of Metal Physics, Russian Federation.ORCID iD: 0000-0002-9920-5393
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Materials Center Leoben Forschung GmbH, Austria.
2016 (English)In: Physics of metals and metallography, ISSN 0031-918X, E-ISSN 1555-6190, Vol. 117, no 13, 1293-1327 p.Article in journal (Refereed) Published
Abstract [en]

This paper reviews recent progress in the field of ab initio based simulations of structure and properties of Fe-based alloys. We focus on thermodynamics of these alloys, their decomposition kinetics, and microstructure formation taking into account disorder of magnetic moments with temperature. We review modern theoretical tools which allow a consistent description of the electronic structure and energetics of random alloys with local magnetic moments that become totally or partially disordered when temperature increases. This approach gives a basis for an accurate finite-temperature description of alloys by calculating all the relevant contributions to the Gibbs energy from first-principles, including a configurational part as well as terms due to electronic, vibrational, and magnetic excitations. Applications of these theoretical approaches to the calculations of thermodynamics parameters at elevated temperatures (solution energies and effective interatomic interactions) are discussed including atomistic modeling of decomposition/clustering in Fe-based alloys. It provides a solid basis for understanding experimental data and for developing new steels for modern applications. The precipitation in Fe-Cu based alloys, the decomposition in Fe-Cr, and the short-range order formation in iron alloys with s-p elements are considered as examples.

Place, publisher, year, edition, pages
Springer, 2016. Vol. 117, no 13, 1293-1327 p.
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-203843DOI: 10.1134/S0031918X16130019ISI: 000394268400001Scopus ID: 2-s2.0-85012187178OAI: oai:DiVA.org:kth-203843DiVA: diva2:1083177
Note

QC 20170320

Available from: 2017-03-20 Created: 2017-03-20 Last updated: 2017-11-29Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Gorbatov, O. I.Korzhavyi, Pavel A.Ruban, Andrei V.

Search in DiVA

By author/editor
Gorbatov, O. I.Korzhavyi, Pavel A.Ruban, Andrei V.
By organisation
Materials Science and Engineering
In the same journal
Physics of metals and metallography
Metallurgy and Metallic Materials

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 7 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