PYXIS: an integrated software package for synchrotron micro/nanodiffraction data analysis

Abstract

PYXIS, a software package based on the MATLAB platform, is suitable for the in-depth analysis of synchrotron X-ray Laue micro/nanodiffraction and energy scan data. The main objective of the software is to analyze the following three aspects of the data. First, in a single Laue diffraction pattern, it can remove the background, search and index the peaks, and obtain the crystal orientation and the elastic strain tensor. A novel zone-axis assisted indexing algorithm has been developed to speed up this process. Second, a batch of Laue patterns obtained from a scan can be analyzed simultaneously to map the orientation and strain distributions, which is achieved efficiently by applying a peak position comparison strategy. An analysis of a Laue microdiffraction scan of the cross section of Li7La3Zr2O12 solid-state electrolyte has been taken as an example in this article to illustrate these functions. The third unique function in PYXIS involves data mining of energy scans. Considering a Ni-based superalloy as an example, the energy scan data sets are processed to reconstruct the diffraction peaks in three dimensions, allowing extraction of the lattice constants, lattice misfit and dislocation characteristics from the peak profiles.