continuous-peak-fit-analysis: v1.0.0

A Python package for fitting full synchrotron X-ray diffraction (SXRD) pattern rings to analyse texture (intensity) and elastic lattice strain (position) changes. Uses the Continuous-Peak-Fit Python package for fitting the azimuth and time dependency of peaks with Fourier Series descriptions.

The notebooks can be used to setup and run Continuous-Peak-Fit analyses, and to analyse the resulting peak profile fits from a series of SXRD pattern images, to directly extract the material crystallographic properties. The peak profile changes, such as intensity and peak position, can be used to discern material changes, such as crystallographic texture and elastic lattice strain, which are guided by the notebooks. There is an option to combine the diffraction results with bulk behaviour measurements using external thermomechanical testing equipment.

The package includes a separate folder of MTEX scripts, in MATLAB, for automatic analysis of the lattice plane intensities produced from Continuous-Peak-Fit, to calculate orientation distribution functions (ODFs), calculate texture intensity values and plot pole figures. More details about the setup of MTEX can be found in mtex-plotter/README-mtex-plotter.md

Development

This package was developed by Christopher S. Daniel at The University of Manchester, UK, and was funded by the Engineering and Physical Sciences Research Council (EPSRC) via the LightForm programme grant (EP/R001715/1). LightForm is a 5 year multidisciplinary project, led by The Manchester University with partners at University of Cambridge and Imperial College, London.

Contents

It is recommended the user works through the example notebooks in the following order:

1. `Ti64_continuous_peak_fit_RUN.ipynb` - A notebook for setting up and running Continuous-Peak-Fit to fit full lattice plane rings.

2. `notebooks/NOTES_intensity_circles_to_polar_coordinates.ipynb` - An interactive guide explaining how to calculate polar coordinates for plotting of intensity circles in 3D (as pole figures).

3. `notebooks/Ti64_continuous_peak_fit_TEXTURE_ANALYSIS.ipynb` - A notebook for anlaysing crystallographic texture from the Continuous-Peak-Fit output. Extracts lattice plane intensity distributions from the .fit files, to rewrite them in a spherical polar coordinate .txt format that can be analysed using MTEX.

4. `notebooks/Ti64_continous_peak_fit_DEFORMATION_ANALYSIS.ipynb` - A notebook for analysing micromechanical deformation from the Continuous-Peak-Fit output. The notebook can be used to plot the intensity, peak-width, and peak position, which can be combined with external measurements from thermomechanical testing equipment.

Note, the `example-data/` and `example-analysis/` folders contain instuctions for downloading data that can be used as an example analysis, but a clear external file structure should be setup to support the analysis of large synchrotron datasets.

Installation of continuous-peak-fit

The Continuous-Peak-Fit package was developed by Simon Hunt (at The University of Manchester) and Danielle Fenech (at the University of Cambridge) and was funded by the Engineering and Physical Sciences Research Council (EPSRC).

The latest version of Continuous-Peak-Fit can be installed using pip, using these instructions, or by download from a private repository on GitHub. You may need to contact Simon Hunt for permission to download the package from this private repository whilst it is in development.

For the reproducible analysis of SXRD data to support a paper in Materials Characterization, a working version of Continuous-Peak-Fit has been saved in compressed zip format in this continuous-peak-fit-analysis Python package (v1.0.0).

Installation of continuous-peak-fit-analysis

Instructions for installing the Python libraries to run the notebooks can be found in the README.md file.