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    Wyświetlanie 1-2 z 2
    Tytuł:
    Model angular distribution functions in CA3, CA4 and CA6 structural units of glassy systems
    Autorzy:
    Bergmański, G.
    Feliziani, S.
    Rybicki, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1933172.pdf
    Data publikacji:
    2007
    Wydawca:
    Politechnika Gdańska
    Tematy:
    structure of matter
    disordered systems
    short-range order
    stochastic geometry
    Opis:
    We have calculated model partial angular distribution functions (pADFs) in CA3, CA4 and CA6 structural units, i. e. an equilateral triangle with three vertical anions, A, and a central cation, C, a regular tetrahedron with four vertical anions, A, and a central cation, C and a square bipyramid with six vertical anions, A, and a central cation, C. The model pADFs were calculated employing a simple Monte Carlo procedure: the ions were being shifted at random within 3D spheres of radius r with uniform probability density and the AAA, ACA and CAA angles were calculated for each random configuration. Repeating the calculation 10(8) - 10(9) times produced smooth probability densities for the angles' values. Conventional reference data so obtained can be applied to estimate the overall degree of deformation of the considered structural units in numerically simulated materials.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2007, 11, 3; 185-195
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Short- and medium-range order in bismuth-silicate glasses: a solecular dynamics study
    Autorzy:
    Witkowska, A.
    Rybicki, J.
    Laskowski, R.
    Mancini, G.
    Feliziani, S.
    Alda, W.
    Powiązania:
    https://bibliotekanauki.pl/articles/1954531.pdf
    Data publikacji:
    1999
    Wydawca:
    Politechnika Gdańska
    Tematy:
    structure of matter
    oxide glasses
    MD simulations
    Opis:
    We report on the results of classical molecular dynamics (MD) simulations of str ucture of amorphous 15 Bi2O3 85 SiO2 [% mol] and 40 Bi2O3 60 SiO2 [% mol], and their totally reduced forms, 15 Bi2 85 SiO2 [% mol], and 40 Bi2 60 SiO2 [% mol], respectively. The simulations have been perfo rmed in the isobaric-isoenthalpic ensemble, using a two-body interaction potential. The set of the potential parameters was constructed as a suitable com bination of the parameters which were previously proposed for pure Bi2O3, and SiO2. Both unreduced, and reduced sy stems were initially prepared as well equilibrated hot melts, and then slowly co oled down to 300K. The structural information from the MD simulations was obtained from radial and angular distribution functions, static structural factors, Voronoi polyhedra sta tistics, and ring analysis. The simulation results can be summarised as follows. In unreduced glass with 15% [mol] Bi2O3 contents, the silicon structural units (mainly regular tetrahedra) form continuous network, whereas in 40% [mol] Bi2O3 glass these units are disconnected. In both unreduced systems Bi ions have mainly six-fold oxygen co-ordination, and no dominating structural unit can be individuated. However, the distorted bismu th units form a continuous network. In both totally reduced glasses (15% Bi2 85% SiO2, and 40% Bi2 60% SiO2 [% mol]), the silica network is built entirely from corner shari ng SiO4 tetrahedra. The structure of the silica subsystem is similar to that of pure *-SiO2. After the reduction, the Bi-Bi co-ordination significantly increases, whereas the first neighbour distance decreases. Moreover, partial static structural fact ors for Bi-Bi pairs indicate that the medium-range order in reduced glasses exhi bits greater periodicity than in unreduced glasses. Neutral Bi atoms form small clusters within the silica matrix.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1999, 3, 2; 239-254
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-2 z 2

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