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
Vacancy-solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.ORCID iD: 0000-0002-9920-5393
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Show others and affiliations
2011 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 419, no 1-3, 248-255 p.Article in journal (Refereed) Published
Abstract [en]

Vacancy-solute interactions play a crucial role in diffusion-controlled processes, such as ordering or decomposition, which occur in alloys under heat treatment or under irradiation. Detailed knowledge of these interactions is important for predicting long-term behavior of nuclear materials (such as reactor steels and nuclear-waste containers) as well as for advancing our general understanding of kinetic processes in alloys. Using first-principles calculations based on the density functional theory and employing the locally self-consistent Green's function technique, we develop a database of vacancy-solute interactions in dilute alloys of bcc Fe with 3p (Al, Si, P, S), 3d (Sc-Cu), and 4d (Y-Ag) elements. Unrelaxed interactions within the first three coordination shells have been computed in the ferromagnetic state as well as in the paramagnetic (disordered local moment) state of the iron matrix. Magnetism is found to have a strong effect on the vacancy-solute interactions. Implications of the obtained results for interpreting the effects of vacancy trapping and enhanced impurity diffusion are discussed.

Place, publisher, year, edition, pages
2011. Vol. 419, no 1-3, 248-255 p.
National Category
Physical Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-75554DOI: 10.1016/j.jnucmat.2011.09.002ISI: 000298936600031Scopus ID: 2-s2.0-80053540955OAI: oai:DiVA.org:kth-75554DiVA: diva2:490614
Funder
Swedish Research Council, 90399101
Note

QC 20120206

Available from: 2012-02-06 Created: 2012-02-06 Last updated: 2015-11-09Bibliographically approved
In thesis
1. Theoretical investigation of copper precipitation in steel
Open this publication in new window or tab >>Theoretical investigation of copper precipitation in steel
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2015. xii, 62 p.
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-176615 (URN)978-91-7595-728-9 (ISBN)
Public defence
2015-11-13, Sal F3, Lindstedtsvägen 26, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20151109

Available from: 2015-11-09 Created: 2015-11-09 Last updated: 2015-11-09Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Gorbatov, O. I.Korzhavyi, Pavel A.

Search in DiVA

By author/editor
Gorbatov, O. I.Korzhavyi, Pavel A.Ruban, Andrei V.Johansson, Börje
By organisation
Materials TechnologyApplied Material Physics
In the same journal
Journal of Nuclear Materials
Physical ChemistryCondensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 108 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