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    Wyświetlanie 1-3 z 3
    Tytuł:
    Bonding xenon and krypton on the surface of uranium dioxide single crystal
    Autorzy:
    Dąbrowski, L.
    Szuta, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/147310.pdf
    Data publikacji:
    2014
    Wydawca:
    Instytut Chemii i Techniki Jądrowej
    Tematy:
    noble gases
    uranium dioxide
    chemical bond
    DFT
    GGA
    Opis:
    We present density functional theory (DFT) calculation results of krypton and xenon atoms interaction on the surface of uranium dioxide single crystal. A pseudo-potential approach in the generalised gradient approximation (GGA) was applied using the ABINIT program package. To compute the unit cell parameters, the 25 atom super-cell was chosen. It has been revealed that close to the surface of a potential well is formed for xenon and krypton atom due to its interaction with the atoms of oxygen and uranium. Depth and shape of the well is the subject of ab initio calculations in adiabatic approximation. The calculations were performed both for the case of oxygenic and metallic surfaces. It has been shown that the potential well for the oxygenic surface is deeper than for the metallic surface. The thermal stability of immobilising the atoms of krypton and xenon in the potential wells were evaluated. The results are shown in graphs.
    Źródło:
    Nukleonika; 2014, 59, 3; 83-89
    0029-5922
    1508-5791
    Pojawia się w:
    Nukleonika
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Local structure and cohesive properties of mixed thorium and uranium dioxides calculated by "ab initio" method
    Autorzy:
    Dąbrowski, L.
    Szuta, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/147874.pdf
    Data publikacji:
    2012
    Wydawca:
    Instytut Chemii i Techniki Jądrowej
    Tematy:
    uranium
    thorium dioxide
    DFT+U
    LDA
    GGA
    local structure
    cohesive properties
    bulk modulus
    Opis:
    Density functional theory (DFT) results of calculations of the mixed thorium and uranium dioxide Th1-xUxO2 for the following mole ratio x = 0, 0.25, 0.75 and 1 are presented and discussed. "Ab initio" calculations were performed using the Wien2k program package. To compute the unit cell parameters the 12 atom super-cell were chosen. The lattice parameters were calculated through minimization of the total energy by the change of lattice parameters and atom displacement within the unit cell. Calculations were performed for five different exchange energy approximations EXC with and without corrective orbital potential U, and obtained lattice constants are presented graphically and compared with experimental data. It is established that the initially assumed oxygen location within the unit cell plus or minus 0.25 of the mixed compounds are not their equilibrium positions. The oxygen atoms within the unit cell undergo dislocation in the (111) direction. So, the distances oxygen-uranium are smaller than the distances oxygen-thorium. The change of local structure is presented graphically and appropriate parameters values are given in Table. The bulk modulus and the cohesive properties are also counted and shown graphically.
    Źródło:
    Nukleonika; 2012, 57, 1; 101-107
    0029-5922
    1508-5791
    Pojawia się w:
    Nukleonika
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    „Ab initio” study of helium atoms immobilization in UO2 crystals
    Autorzy:
    Dąbrowski, L.
    Szuta, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/146654.pdf
    Data publikacji:
    2012
    Wydawca:
    Instytut Chemii i Techniki Jądrowej
    Tematy:
    uranium
    dioxide
    DFT+U
    LDA
    GGA
    ABINIT
    over-barrier jumps
    incorporated helium
    harmonic oscillator
    Opis:
    We present density functional theory (DFT) calculation results concerning the uranium dioxide crystals with a helium atom incorporated in the octahedral interstitial position. "Ab initio" calculations were performed using the Wien2k program package. For comparison, a pseudo-potential approach in the generalized gradient approximation was applied using the ABINIT program package. To compute the unit cell parameters 13 atom super-cell was chosen. Parameters of the potential barrier, which the helium atom has to overcome while jumping to the next octahedral interstitial position, were calculated by the help of both the program packages. The results, obtained using two different program packages, are shown in the table and presented graphically. For the so described parameters, the quantum mechanical movement of the helium atom around the equilibrium position is considered. The parameters of Schrödinger's equation are collected in Table 2, while the results of mean square deviation and thermal occupation of energetic levels are presented in a graph. It is established that the helium atoms are located (with an accuracy of several percent of lattice constant) nearby the equilibrium position and form a local bound state. Applying a two site-model, we evaluated the time for an over-barrier jump. Graphically presented results show that the helium atom over-barrier jump is not possible even for temperatures as high as 1200 K. Influence of potential barrier height on the jump time was also considered.
    Źródło:
    Nukleonika; 2012, 57, 3; 337-343
    0029-5922
    1508-5791
    Pojawia się w:
    Nukleonika
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-3 z 3

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