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

ABSTRACT: 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 because it presents the challenges mentioned above and because it is being considered for use in high-resolution X-ray spectroscopy. The package is designed to be extended easily to other crystals by adding new material files, which are kept separate from the package's stable core. Python 3 was chosen a

SUBMITTER: Sutter JP 

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

REPOSITORIES: biostudies-literature