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First-principles study of interactions between substitutional solutes in bcc iron
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. (ENHETEN EGENSKAPER)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. ENHETEN EGENSKAPER.
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2016 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 475, 140-148 p.Article in journal (Refereed) PublishedText
Abstract [en]

Using density functional theory based calculations, employing the locally self-consistent Green's function method and the projected augmented wave method, we develop a database of solute-solute interactions in dilute alloys of bcc Fe. Interactions within the first three coordination shells are computed for the ferromagnetic state as well as for the paramagnetic (disordered local moment) state of the iron matrix. The contribution of lattice relaxations to the defect interaction energy is investigated in the ferromagnetic state. Implications of the obtained results for modeling the phenomena of point defect clustering and phase precipitation in bcc Fe-based alloys and steel are discussed.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 475, 140-148 p.
Keyword [en]
Ab initio calculations, Interactions, Iron, Substitutional defects
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-186909DOI: 10.1016/j.jnucmat.2016.04.013ISI: 000377307300017ScopusID: 2-s2.0-84963625913OAI: oai:DiVA.org:kth-186909DiVA: diva2:929354
Funder
Swedish Research Council for Environment, Agricultural Sciences and Spatial Planning
Note

Funding Details: SKB, Swedish Nuclear Fuel and Waste Management Company

QC 20160518

Available from: 2016-05-18 Created: 2016-05-16 Last updated: 2016-07-05Bibliographically approved

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Gorbatov, Oleg I.Delandar, Arash HosseinzadehRuban, Andrei V.Korzhavyi, Pavel A.
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