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Interaction of interstitial nitrogen atoms in Nb: Ab initio calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2012 (English)In: Bulletin of the Russian Academy of Sciences: Physics, ISSN 1062-8738, Vol. 76, no 1, 1-6 p.Article in journal (Refereed) Published
Abstract [en]

Ab initio calculations of pair nitrogen interstitials interaction in the first 12 coordination shells of a Nb crystal lattice are performed using the Vienna ab initio simulation package (VASP), and chemical and strain-induced contributions are analyzed. It is shown that rapidly decreasing chemical repulsion prevails in the nearest coordination shells, whereas strain-induced (elastic) interaction makes the main contribution in more distant shells.

Place, publisher, year, edition, pages
2012. Vol. 76, no 1, 1-6 p.
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-94814DOI: 10.3103/S1062873812010042ScopusID: 2-s2.0-84860136908OAI: diva2:526066
QC 20120510Available from: 2012-05-10 Created: 2012-05-10 Last updated: 2012-05-10Bibliographically approved

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Ruban, Andrei V.
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