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Title: First-principles study of point defects at a semicoherent interface

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, 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. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.
 [1] ;  [2] ;  [3] ;  [2] ;  [1]
  1. Uppsala Univ. (Sweden)
  2. Univ. of Tartu, Tartu (Estonia)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 4; Journal ID: ISSN 2045-2322
Nature Publishing Group
Research Org:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE; European Union (EU)
Country of Publication:
United States
36 MATERIALS SCIENCE structural properties; structure of solids and liquids; surfaces, interfaces and thin films