Calculating temperature-dependent X-ray structure factors of α-quartz with an extensible Python 3 package

ABSTRACT: A Python 3 software package for precise calculation of X-ray structure factors of α-quartz over a wide temperature range is presented. α-Quartz was chosen because of its practical application in high-resolution X-ray spectroscopy, but this software package can be easily extended to other crystals. The design of X-ray optics based on diffraction from crystals depends on the accurate calculation of the structure factors of their Bragg reflections over a wide range of temperatures. In general, the temperature dependence of the lattice parameters, the atomic positions and the atomic thermal vibrations is both anisotropic and nonlinear. Implemented here is a software package for precise and flexible calculation of structure factors for dynamical diffraction. α-Quartz is used as an example becau

SUBMITTER: Sutter J 

PROVIDER: S-EPMC9348876 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature