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
First-principles calculations of (Y, Ti, O) cluster formation in body centred cubic iron-chromium
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-4158-0123
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-2381-3309
2013 (English)In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, ISSN 0168-583X, E-ISSN 1872-9584, Vol. 303, 18-22 p.Article in journal (Refereed) Published
Abstract [en]

In the present work, the ab initio parametrization necessary for a Monte Carlo study of the (Y, Ti, O) clusters in a FeCr matrix is done. The cohesive, binding and migration energies of all the solutes have been calculated in the dilute limit in the framework of density functional theory. The special case of the strong interaction between an Y atom and a vacancy has been considered. In the dilute limit, Cr is transparent with respect to Y, Ti, O or vacancies. On the contrary, Y binds O strongly in 2NN configuration while not in 1NN. Ti binds O in 1NN and 2NN configurations. A vacancy binds strongly with Y and O in 1NN position which is resulting in a low diffusion coefficient for Y. The peculiar case of the binding attraction between two interstitial oxygen atoms has been studied and is believed to be the main reason for the planar (2D) symmetry of the cluster nuclei. A preferential cluster shape is determined for the early nucleation stage, up to 12 atoms.

Place, publisher, year, edition, pages
2013. Vol. 303, 18-22 p.
Keyword [en]
Binding energy, Density functional theory, ODS steels
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-136055DOI: 10.1016/j.nimb.2013.01.016ISI: 000320151600005Scopus ID: 2-s2.0-84884812925OAI: oai:DiVA.org:kth-136055DiVA: diva2:670520
Note

QC 20131203

Available from: 2013-12-03 Created: 2013-12-03 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Olsson, Pär

Search in DiVA

By author/editor
Claisse, AntoineOlsson, Pär
By organisation
Reactor Physics
In the same journal
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 62 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