Simulation of X-ray diffraction profiles for bent anisotropic crystals

TL;DR

This paper revisits equations for simulating X-ray diffraction profiles in bent anisotropic crystals, introduces two approximation methods, and integrates them into the XOP software for improved crystal diffraction modeling.

Contribution

It provides a unified treatment of anisotropic crystal bending and implements new simulation methods into the XOP package.

Findings

Validated multilamellar and Penning-Polder methods for bent crystals

Enhanced XOP software with new diffraction profile simulations

Included anisotropic effects in crystal diffraction modeling

Abstract

The equations for calculating diffraction profiles for bent crystals are revisited for both meridional and sagittal bending. Two approximated methods for computing diffraction profiles are treated: multilamellar and Penning-Polder. A common treatment of crystal anisotropy is included in these models. The formulation presented is implemented into the XOP package, completing and updating the crystal module that simulates diffraction profiles for perfect, mosaic and now distorted crystals by elastic bending.