First-principles study of point defects at a semicoherent interface
2014 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 4, 7567- p.Article in journal (Refereed) Published
Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. We show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. We give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.
Place, publisher, year, edition, pages
2014. Vol. 4, 7567- p.
IdentifiersURN: urn:nbn:se:uu:diva-242391DOI: 10.1038/srep07567ISI: 000346717800003OAI: oai:DiVA.org:uu-242391DiVA: diva2:783488