Beschreibung
In this contribution, we present a new approach to the classical treatment of total scattering data obtained from the ILL's hot neutron diffractometer. This software is based on a Python package and the use of Jupyter notebooks, providing maximum flexibility and allowing step-by-step monitoring of the entire process. At any point in the process, modifications can be made to suit the user's specific needs.
We present the current progress of the project, which currently allows for the necessary corrections to account for background contributions, attenuation, multiple scattering, and inelasticity, enabling the extraction of the total coherent elastic contribution from the sample. In addition to the classical approach for making these corrections (as with the well-known CORRECT code), the inclusion of Monte Carlo simulations is planned to achieve more refined results.
This package also facilitates the normalisations leading to the differential cross-section and the determination of the static structure factor. Finally, the Fourier transform of this structure factor enables the extraction of pair correlation functions.
For the time being, this code is specific to two-axis diffractometers, which are the standard instruments at steady-state neutron sources, such as those available in research reactors.
This technique, known as total scattering or PDF (Pair Distribution Function), has traditionally been applied to the study of the structure of liquid or amorphous systems. However, its field of application has extended to systems that exhibit long-range disorder but are ordered at short distances. Among these systems are quasicrystals and nanoparticles, where structural information is not limited to diffraction, but also includes diffuse scattering.
