title: First-principles study of point defects at a semicoherent interface.
abstract: 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.
authors.affiliation: Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden.
authors.forename: E
authors.initials: E
authors.lastname: Metsanurk
authors.affiliation: Intelligent Materials and Systems Laboratory, Institute of Technology, University of Tartu, Tartu, Estonia.
authors.forename: A
authors.initials: A
authors.lastname: Tamm
authors.affiliation: Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: A
authors.initials: A
authors.lastname: Caro
authors.affiliation: Intelligent Materials and Systems Laboratory, Institute of Technology, University of Tartu, Tartu, Estonia.
authors.forename: A
authors.initials: A
authors.lastname: Aabloo
authors.affiliation: Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden.
authors.forename: M
authors.initials: M
authors.lastname: Klintenberg