Change search
ReferencesLink to record
Permanent link

Direct link
First-principles study of point defects at a semicoherent interface
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Show others and affiliations
2014 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 4, 7567- p.Article in journal (Refereed) Published
Abstract [en]

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.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-242391DOI: 10.1038/srep07567ISI: 000346717800003OAI: diva2:783488
Available from: 2015-01-26 Created: 2015-01-26 Last updated: 2015-01-26Bibliographically approved

Open Access in DiVA

fulltext(837 kB)45 downloads
File information
File name FULLTEXT01.pdfFile size 837 kBChecksum SHA-512
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Search in DiVA

By author/editor
Metsanurk, ErikKlintenberg, Mattias
By organisation
Materials Theory
In the same journal
Scientific Reports
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 45 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 202 hits
ReferencesLink to record
Permanent link

Direct link