Interaction of interstitial nitrogen atoms in Nb: Ab initio calculations
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
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.
IdentifiersURN: urn:nbn:se:kth:diva-94814DOI: 10.3103/S1062873812010042ScopusID: 2-s2.0-84860136908OAI: oai:DiVA.org:kth-94814DiVA: diva2:526066
QC 201205102012-05-102012-05-102012-05-10Bibliographically approved