Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface
2014 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 26, no 35, 355001- p.Article in journal (Refereed) Published
The work of separation and interfacial energy of the Ni(1 1 1)/Cr(1 1 0) interface are calculated via first-principles methods. Both coherent and semicoherent interfaces are considered. We find that magnetism has a significant effect on the interfacial energy, i.e. removing magnetism decreases the interfacial energy of the semicoherent interface by around 50% . Electronic, magnetic and atomic structures at the interface are discussed. An averaging scheme is used to estimate the work of separation and interfacial energy of semicoherent interfaces based on the results of coherent interfaces. The limitations of the scheme are discussed.
Place, publisher, year, edition, pages
2014. Vol. 26, no 35, 355001- p.
ab initio, interfacial energy, Ni/Cr interface, work of separation
IdentifiersURN: urn:nbn:se:kth:diva-152561DOI: 10.1088/0953-8984/26/35/355001ISI: 000341110600003ScopusID: 2-s2.0-84906086132OAI: oai:DiVA.org:kth-152561DiVA: diva2:750614
FunderSwedish Research CouncilEU, European Research CouncilThe Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Carl Tryggers foundation
QC 201409292014-09-292014-09-292014-09-29Bibliographically approved