Dynamical and kinematical X-ray diffraction in a bent crystal

Abstract

Numerical modeling of kinematical and dynamical X-ray diffraction in a bent crystal was performed on the basis of two approaches to integrating the Takagi–Taupin equations, and using two-dimensional recurrence relations. Within the framework of kinematical diffraction, a new equation is obtained that describes the distribution of diffracted intensity inside a bent crystal. The time taken for numerical calculations based on this equation is significantly reduced in comparison with the use of algorithms of the dynamical diffraction theory. The simulation shows for the first time that, for strongly bent crystals, the maximum value of the diffraction intensity is formed inside the deformed structure and not on its surface. In the case of strong bending of the crystal structure, the deviation of the X-ray beam from the Bragg angle does not change the diffraction pattern but shifts it along the lateral direction. The results of calculations of diffraction in a strongly bent crystal based on the equations of dynamical and kinematical diffraction coincide, while the computations for weakly bent crystals differ. The possibility of estimating the primary extinction length of a bent crystal as a function of the bending radius is shown. In the case of kinematical diffraction in bent crystalline microsystems, a new method has been developed to calculate X-ray reciprocal-space mapping.