4.5 Article

Structure model of γ-Al2O3 based on planar defects

期刊

IUCRJ
卷 6, 期 -, 页码 116-127

出版社

INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052252518015786

关键词

gamma-alumina; microstructure defects; antiphase boundaries; rotational boundaries; selected-area electron diffraction; powder X-ray diffraction; Debye equation; anisotropic broadening

资金

  1. Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) [169148856 - Sonderforschungsbereich (SFB, Collaborative Research Centre) 920]

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The defect structure of gamma-Al2O3 derived from boehmite was investigated using a combination of selected-area electron diffraction (SAED) and powder X-ray diffraction (XRD). Both methods confirmed a strong dependence of the diffraction line broadening on the diffraction indices known from literature. The analysis of the SAED patterns revealed that the dominant structure defects in the spinel-type gamma-Al2O3 are antiphase boundaries located on the lattice planes o00lthorn, which produce the sublattice shifts 1/4 < 10<(1)over bar >. Quantitative information about the defect structure of gamma-Al2O3 was obtained from the powder XRD patterns. This includes mainly the size of gamma-Al2O3 crystallites and the density of planar defects. The correlation between the density of the planar defects and the presence of structural vacancies, which maintain the stoichiometry of the spinel-type gamma-Al2O3, is discussed. A computer routine running on a fast graphical processing unit was written for simulation of the XRD patterns. This routine calculates the atomic positions for a given kind and density of planar defect, and simulates the diffracted intensities with the aid of the Debye scattering equation.

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