X-ray diffraction in perfect t × l crystals. Rocking curves

Abstract

A general formalism, based on the Takagi–Taupin equations, for calculating rocking curves in perfect t\times l crystals is presented. It includes nonsymmetrical scattering, refraction, and ordinary and anomalous absorption. t and l may be varied independently. In the limit of a semi-infinite crystal, the standard results from the fundamental theory are retrieved. For crystal dimensions less than the extinction length, the theory converges to the kinematical limit. Simulations for germanium and silicon show significant influence of crystal finiteness. When dynamical effects are prominent, the curves exhibit various degrees of asymmetry and the full width at half-maximum is generally larger than the corresponding Darwin width. This is attributed to combined Laue and Bragg contributions which are shifted with respect to each other owing to refraction.