Finite‐element simulation for crystals with surface undulations based on Takagi–Taupin theory

• Published in: Journal of applied crystallography Vol. 56; no. 2; pp. 391 - 400
• Main Authors: Wang, Yu-Hang, Li, Ming, Kang, Le, Jia, Quan-Jie
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.04.2023; Blackwell Publishing Ltd
• Subjects: Crystals; dynamical diffraction; finite‐element method; Frequency ranges; Mathematical analysis; surface morphologies; Takagi–Taupin equations; Wave diffraction
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S1600576723000808

A finite‐element method based on a weak formulation of the Takagi–Taupin equations was adopted to study the X‐ray diffraction of crystals with surface undulations. A general diffraction geometry was simulated to investigate the diffraction features caused by the surface undulations. The numerical results reveal that the effects of surface undulations on Bragg diffraction are local for those limited in the low‐frequency range and physically result from the refractive effect, brought on by the variation of the local asymmetry angle. Thus, a formula based on the local perfect flat crystal approximation was introduced to efficiently evaluate the change in the direction of the diffracted wave caused by surface undulations. Takagi–Taupin dynamical X‐ray diffraction simulations of crystals with surface undulations show that the influence of the surface undulations is local for those in the low‐frequency range and can be predicted by classical X‐ray dynamical theory.