The diffraction intensity distributions for orthorhombic crystals containing the ordered twin boundaries of the system (110), h110i were calculated in the kinematic approach using the Monte Carlo computer simulation technique. A simple model of short-range order in the arrangement of the twin boundaries was assumed to generate the nano-twinned structure. Analysis of the intensity distributions showed that such a twin boundary distribution results in the formation of extra peaks along the reciprocal lattice rods that are perpendicular to the close-packed planes. These extra peak intensities and positions are dependent on the most probable distances between the twin boundaries and on the degree of short-range order. research papers J. Appl. Cryst. (2009). 42, 211-216 A. Ustinov et al. Diffraction features due to ordered distribution of twin boundaries 215
Features of the X-ray intensity distributions caused by the presence of random and nonrandom stacking faults (irregular intergrowths) in layered perovskitelike oxides are studied by a computer simulation technique. It is shown that, apart from the stacking fault properties, the position, profile and intensity of a diffraction peak are dependent on the ratio between the c lattice parameter of the crystal and the thickness of the new structural fragment formed as a result of the stacking fault. A means of characterizing the stacking faults on the basis of the relative positions of pairs of diffraction peaks is presented. The approach is exemplified by the X-ray diffraction study of a disordered single crystal of the system Bi-Sr-Ca-Cu-O.
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