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  • 1. Castleton, C. W. M.
    et al.
    Höglund, A
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Mirbt, Susanne
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Density functional theory calculations of defect energies using supercells2009In: Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, E-ISSN 1361-651X, Vol. 17, no 8, p. 084003-Article in journal (Refereed)
    Abstract [en]

    Reliable calculations of defect properties may be obtained with density functional theory (DFT) using the supercell approximation. We systematically review the known sources of error and suggest how to perform calculations of defect properties in order to minimize errors. We argue that any analytical error-correction scheme relying on electrostatic considerations alone is not appropriate to derive reliable defect formation energies, certainly not for relaxed geometries. Instead we propose finite size scaling of the calculated defect formation energies, and compare the application of this with both fully converged and 'Gamma' (Gamma) point only k-point integration. We provide a recipe for practical DFT calculations which will help to obtain reliable defect formation energies and demonstrate it using examples from III-V semiconductors.

  • 2.
    Hossain, Md Shakhawath
    et al.
    Department of Chemical Engineering and FSCN, Mid Sweden University, Holmgatan 10, SE-85170, Sundsvall, Sweden.
    Bergström, Per
    Department of Chemical Engineering and FSCN, Mid Sweden University, Holmgatan 10, SE-85170, Sundsvall, Sweden.
    Uesaka, Tetsu
    Department of Chemical Engineering and FSCN, Mid Sweden University, Holmgatan 10, SE-85170, Sundsvall, Sweden.
    Uniaxial compression of three-dimensional entangled fibre networks: impacts of contact interactions2019In: Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, E-ISSN 1361-651X, Vol. 27, no 1, article id 015006Article in journal (Refereed)
    Abstract [en]

    This paper concerns uniaxial compression of anisotropic fibre network, as typically seen in the end use of nonwoven and textile fibre assemblies. The constitutive relationship and deformation mechanism have been investigated by using a bead-model to represent the complex structures of the constituent fibres and the fibre networks. The compression stress shows a power-law dependency on the density with a threshold density for both experimental and numerical fibre networks. Unlike the widely studied tri-axial compression of the initially isotropic network, it was found that the contact interaction between the fibres, especially the fibre-fibre contact stiffness (or the transverse compression properties of fibres), has a large impact on all the constitutive parameters. In particular, the exponent values computed based on the softer contact stiffnesses agreed very well with the experimental values reported in the literature. The internal deformation mechanism was similar to the earlier studies that at low compression, the deformation is dominated by the low-energy-mode deformations (i.e. bending and shear), whereas at higher compression, the difference appears: the compression of fibre-fibre contacts, instead of the deformation in the fibre axial direction, takes over.

  • 3.
    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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