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  • perovskiteferroelectricpowder neutron diffraction  (2)
  • Al/Si orderingvacancy orderingceramicssuperspaceincommensurate structures  (1)
  • International Union of Crystallography (IUCr)  (3)
  • Molecular Diversity Preservation International
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  • International Union of Crystallography (IUCr)  (3)
  • Molecular Diversity Preservation International
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  • 1
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    International Union of Crystallography (IUCr)
    In: IUCrJ
    Publication Date: 2018-06-26
    Description: Synchrotron single-crystal X-ray diffraction has revealed diffuse scattering alongside sharp satellite reflections for different samples of mullite (Al4+2xSi2−2xO10−x). Structural models have been developed in (3+1)-dimensional superspace that account for vacancy ordering and Al/Si ordering based on harmonic modulation functions. A constraint scheme is presented which explains the crystal-chemical relationships between the split sites of the average structure. The modulation amplitudes of the refinements differ significantly by a factor of ∼3, which is explained in terms of different degrees of ordering, i.e. vacancies follow the same ordering principle in all samples but to different extents. A new approach is applied for the first time to determine Al/Si ordering by combining density functional theory with the modulated volumes of the tetrahedra. The presence of Si–Si diclusters indicates that the mineral classification of mullite needs to be reviewed. A description of the crystal structure of mullite must consider both the chemical composition and the degree of ordering. This is of particular importance for applications such as advanced ceramics, because the physical properties depend on the intrinsic structure of mullite.
    Keywords: Al/Si orderingvacancy orderingceramicssuperspaceincommensurate structures
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 2
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    International Union of Crystallography (IUCr)
    In: IUCrJ
    Publication Date: 2017-04-27
    Keywords: perovskiteferroelectricpowder neutron diffraction
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 3
    Publication Date: 2017-03-09
    Description: The perovskite Li0.2Na0.8NbO3 is shown, by powder neutron diffraction, to display a unique sequence of phase transitions at elevated temperature. The ambient temperature polar phase (rhombohedral, space group R3c) transforms via a first-order transition to a polar tetragonal phase (space group P42mc) in the region 150–300°C; these two phases correspond to Glazer tilt systems a−a−a− and a+a+c−, respectively. At 500°C a ferroelectric–paraelectric transition takes place from P42mc to P42/nmc, retaining the a+a+c− tilt. Transformation to a single-tilt system, a0a0c+ (space group P4/mbm), occurs at 750°C, with the final transition to the aristotype cubic phase at 850°C. The P42mc and P42/nmc phases have each been seen only once and twice each, respectively, in perovskite crystallography, in each case in compositions prepared at high pressure.
    Keywords: perovskiteferroelectricpowder neutron diffraction
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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