Simulation of Reciprocal Space Maps with the Use of Spectral Angular Diagrams in the Triple Crystal X-Ray Diffraction Scheme

An approach to the simulation of reciprocal space maps corresponding to the maps obtained experimentally by the triple crystal X-ray diffractometry (TXD) is proposed. A specific feature of the approach is the use of spectral angular distribution diagrams of X-ray radiation, which allows one to visualize the two-dimensional pattern of the spectral angular “composition” of an X-ray beam after its interaction with each element of the scheme and thus to take into account the contribution of the hardware function of the experimental setup. The algorithms developed allow calculations for a wide class of radiation sources (from an X‑ray tube with any material of the anode to a synchrotron radiation source) and X-ray optical elements (slits, X-ray mirrors of monochromators, and analyzers). The results of simulation are compared with the experimental data for dispersive diffraction geometry, which confirms the adequacy of the proposed approach and its applicability to the simulation of a diffraction pattern corresponding to a real experiment in the triple crystal scheme.