kth.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • 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 investigation of interstitial interactions and Snoek relaxation in Nb-O
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-3880-0965
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-5429-5578
2012 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 73, no 2, p. 182-187Article in journal (Refereed) Published
Abstract [en]

Chemical and strain-induced effective pair interactions of interstitial oxygen atoms in bcc Nb have been determined in supercell first-principles calculations using Vienna ab initio simulation package (VASP). The strain-induced interactions are in reasonable agreement with those obtained earlier within a phenomenological microscopic Krivoglaz-Kanzaki-Khachaturyan model (KKKM). At the same time, the chemical interactions, which have been considered to be small in earlier theoretical considerations, turned out to be dominating at the first several coordination shells. The obtained interactions have been used in calculations of the concentration- and temperature-dependence of the internal friction Snoek peak. The theoretical results are found to be in good agreement with the existing experimental data.

Place, publisher, year, edition, pages
2012. Vol. 73, no 2, p. 182-187
Keywords [en]
Ab initio calculations, Alloys, Defects
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-91619DOI: 10.1016/j.jpcs.2011.11.008ISI: 000300265000007Scopus ID: 2-s2.0-84904785205OAI: oai:DiVA.org:kth-91619DiVA, id: diva2:512932
Note
QC 20120329Available from: 2012-03-29 Created: 2012-03-19 Last updated: 2024-03-15Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Ruban, Andrei V.Johansson, Börje

Search in DiVA

By author/editor
Ruban, Andrei V.Johansson, Börje
By organisation
Applied Material Physics
In the same journal
Journal of Physics and Chemistry of Solids
Materials Engineering

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 75 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • 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