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  • 1.
    Bläckberg, Lisa
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Metsanurk, Erki
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Tamm, Artur
    University of Tartu, Estonia.
    Aabloo, Alvo
    University of Tartu, Estonia.
    Mattias, Klintenberg
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Molecular dynamics study of Xenon on an amorphous Al2O3 surface2014In: Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, ISSN 0168-9002, E-ISSN 1872-9576, Vol. 759, p. 10-15Article in journal (Refereed)
  • 2.
    Metsanurk, Erik
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Tamm, A.
    Caro, A.
    Aabloo, A.
    Klintenberg, Mattias
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    First-principles study of point defects at a semicoherent interface2014In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 4, p. 7567-Article in journal (Refereed)
    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.

  • 3.
    Metsanurk, Erki
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Klintenberg, Mattias
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sampling-dependent systematic errors in effective harmonic models2019In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 18, article id 184304Article in journal (Refereed)
    Abstract [en]

    Effective harmonic methods allow for calculating temperature-dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are explained theoretically and quantified by density-functional-theory-based numerical simulations. Two techniques with different approaches for sampling the finite-temperature phase space in order to generate the force-displacement data are compared. It is shown that the error in free energy obtained by using either can exceed that obtained from 0 K harmonic lattice dynamics analysis, which neglects the anharmonic effects.

  • 4.
    Metsanurk, Erki
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Tamm, Artur
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Tartu, Inst Technol, Intelligent Mat & Syst Lab, EE-50411 Tartu, Estonia.
    Aabloo, A.
    Univ Tartu, Inst Technol, Intelligent Mat & Syst Lab, EE-50411 Tartu, Estonia.
    Klintenberg, Mattias
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Caro, A.
    Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
    Vacancies at the Cu-Nb semicoherent interface2017In: Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, E-ISSN 1361-651X, Vol. 25, no 2, article id 025012Article in journal (Refereed)
    Abstract [en]

    We present the 0 K structures and formation energies for vacancy clusters of up to four vacancies and migration barriers for a single vacancy at a semicoherent Kurdjumov-Sachs Cu-Nb interface using ab initio calculations. Two main results emerge from this study, first that the predicted vacancy structure is compact, differing notoriously with predictions based on available empirical potentials, and second that vacancy clusters containing up to four vacancies have a smaller formation energy than monovacancy in bulk. Additionally, the binding energies show that the vacancy clusters are energetically stable for clusters having up to four vacancies. Nudged elastic band calculations of migration barriers show that the migration of a vacancy from one misfit dislocation intersection to another is highly improbable due to the high barriers. These findings suggest that at nonzero temperatures the interface will be preloaded with vacancy clusters with a relatively large capture radius for interstitials in the interface plane, implying that the semicoherent Cu-Nb interface could be a highly effective sink for point defects that form due to irradiation.

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