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  • 1.
    Råsander, Mikael
    et al.
    Department of Materials, Imperial College London, London, UK.
    Hugosson, Håkan W.
    University of Gävle, Faculty of Engineering and Sustainable Development, Department of Electronics, Mathematics and Natural Sciences, Physics.
    Delin, Anna
    Department of Applied Physics, Kungliga Tekniska Hogskolan, Stockholm, Sweden.
    Density functional study of carbon vacancies in titanium carbide2018In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, no 1, article id 015702Article in journal (Refereed)
    Abstract [en]

    It is well established that TiC contains carbon vacancies not only in carbon-deficient environments but also in carbon-rich environments. We have performed density functional calculations of the vacancy formation energy in TiC for C- as well as Ti-rich conditions using several different approximations to the exchange-correlation functional, and also carefully considering the nature and thermodynamics of the carbon reference state, as well as the effect of varying growth conditions. We find that the formation of carbon vacancies is clearly favorable under Ti-rich conditions, whereas it is slightly energetically unfavorable under C-rich conditions. Furthermore, we find that the relaxations of the atoms close to the vacancy site are rather long-ranged, and that these relaxations contribute significantly to the stabilization of the vacancy. Since carbon vacancies in TiC are experimentally observed also in carbon-rich environments, we conclude that kinetics may play an important role. This conclusion is consistent with the experimentally observed high activation energies and sluggish diffusion of vacancies in TiC, effectively causing a freezing in of the vacancies.&#13.

  • 2.
    Wang, Zhao
    et al.
    KTH.
    Liu, Longcheng
    KTH, Kemisk apparatteknik.
    Neretnieks, Ivars
    KTH, Kemisk apparatteknik.
    The weighted correlation approach for density functional theory: a study on the structure of the electric double layer2011In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 17, article id 175002Article in journal (Refereed)
    Abstract [en]

    Within the framework of density functional theory, a weighted correlation approach is developed in order to obtain the density distributions of an inhomogeneous fluid. It results in a formally exact expression, by means of the concept of a weighted pair correlation function, used to evaluate the change of the single-particle direct correlation function of the system relative to that of a reference state. When applying the approach for practical use, however, an approximation of the pair correlation function has to be made, along with an appropriate definition of a weight function. Noticeably, combining this approach with fundamental measure theory gives rise to a new method, which we call the FMT/WCA-k(2) approach, for studying the structural and thermodynamic properties of a charged hard-sphere fluid subjected to a spatially varying external potential. Application of the FMT/WCA-k(2) approach in a range of electrolyte concentrations and surface charge densities, against the Monte Carlo simulations, shows that it is superior to the typical approaches of density functional theory in predicting the ionic density profiles of both counter-ions and co-ions near a highly charged surface. It is capable of capturing the fine features of the structural properties of the electric double layers, to well reproduce the layering effect and the charge inversion phenomenon, also in strongly coupled cases where divalent counter-ions are involved. In addition, it is found that the FMT/WCA-k(2) approach even has an advantage over the anisotropic, hyper-netted chain approaches in giving better agreement with the Monte Carlo results.

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