Structure model of γ-Al(2)O(3) based on planar defects

The defect structure of γ-Al(2)O(3) 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 γ-Al(2)O(3) are antiphase boundaries located on the lattice planes [Image: see text], which produce the sublattice shifts [Image: see text]. Quantitative information about the defect structure of γ-Al(2)O(3) was obtained from the powder XRD patterns. This includes mainly the size of γ-Al(2)O(3) 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 γ-Al(2)O(3), 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.