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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.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2012 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 73, no 2, 182-187 p.Article 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, 182-187 p.
Keyword [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: diva2:512932
Note
QC 20120329Available from: 2012-03-29 Created: 2012-03-19 Last updated: 2017-12-07Bibliographically approved

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