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Interstitial-interstitial interactions in bcc VB group metals: Ab initio calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2013 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 74, no 5, 716-722 p.Article in journal (Refereed) Published
Abstract [en]

Chemical and strain-induced interactions of oxygen and nitrogen interstitials in bcc V and Ta have been obtained for the first 12 coordination shells in the supercell first-principles calculations by the Viena ab initio simulation package (VASP). It is shown that the chemical interactions are dominating at the first several coordination shells while the strain-induced interactions become important at more distant coordination shells. The latter are in reasonable agreement with the earlier results of a microscopic phenomenological Krivoglaz-Kanzaki-Khachaturyan model (KKKM). The obtained interstitial-interstitial interactions have been used in calculations of the concentration dependence of the oxygen Snoek peak, which is in good agreement with the existing experimental data.

Place, publisher, year, edition, pages
2013. Vol. 74, no 5, 716-722 p.
Keyword [en]
Ab initio calculations, Alloys, Defects
National Category
Other Physics Topics
URN: urn:nbn:se:kth:diva-121459DOI: 10.1016/j.jpcs.2013.01.009ISI: 000316429000013ScopusID: 2-s2.0-84874647168OAI: diva2:618627
Swedish Research CouncilEU, European Research Council

QC 20130429

Available from: 2013-04-29 Created: 2013-04-29 Last updated: 2013-04-29Bibliographically approved

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Ruban, Andrei V.
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