Dynamical effects in the integrated X-ray scattering intensity from imperfect crystals in Bragg diffraction geometry. I. Semi-dynamical model

Acta Crystallogr A Found Adv. 2020 Jan 1;76(Pt 1):45-54. doi: 10.1107/S2053273319014281. Epub 2020 Jan 1.

Abstract

The analytical expressions for the coherent and diffuse components of the integrated reflection coefficient are considered in the case of asymmetric Bragg diffraction geometry for a single crystal of arbitrary thickness, which contains randomly distributed Coulomb-type defects. The possibility to choose the combinations of diffraction conditions optimal for characterizing defects of several types by accounting for dynamical effects in the integrated coherent and diffuse scattering intensities, i.e. primary extinction and anomalous absorption, has been analysed based on the statistical dynamical theory of X-ray diffraction by imperfect crystals. The measured integrated reflectivity dependencies of the imperfect silicon crystal on azimuthal angle were fitted to determine the diffraction parameters characterizing defects in the sample using the proposed formulas in semi-dynamical and semi-kinematical approaches.

Keywords: Borrmann effect; Bragg diffraction geometry; Coulomb-type defects; diffuse scattering; dynamical X-ray diffraction theory; extinction.