Introduction

A collection of tools and scripts which are useful for maipulating XRD data and performing CMWP

Contents

Scripts

• src/xrd_tools.py (library containing useful general XRD routines)
  • getReflections: makes a list of peak hkl and position for given wavelength and crystal structure
• src/cmwp_tools.py (library contining useful commands specific to CMWP)
  • load_tifs: Load images from files using fabio
  • integrate_join: Integrate images from two detectors using pyFAI and join together
  • calculateLatticeParams: Uses minimisation of an objective function based on the Hull-Davey formula to calculate lattice paramaters
  • dislocationTypeCalc: Calculation of dislocation type from given a1 and a2 values for a hcp crystal
  • extractDataDir: Extract physical paramaters from all CMWP solution files in a directory
  • getBaseline: Produces a background spline for given 2theta positions
  • getPeaks: Finds peak positions and intensity in a pattern, given approximate 2theta positions

Datafiles

• data/srim.txt (SRIM data for 2 MeV proton irradiation of Zr - 1dpa at 60% depth)
• data/ellipticities.txt (Chk0al, alaL and a2aL for given ellipticity - used for dislocation loop type calculation)
• data/test.xy (Test XRD xy data)

Example Notebooks

• Extract_data.ipynb (Data extraction from a folder of .sol files and calculation of a/c loop fraction)
• Extract_data-new.ipynb (Data extraction from a folder of .sol files for Wilkens function method)
• Zr_DESY_2021.ipynb (Integration of data from DESY experiment and production of .bg-spline.dat and .peak-index.dat)
• Zr_batch.ipynb (Production of .bg-spline.dat and .peak-index.dat for pre-integrated data)
• Label_reflections.ipynb (Load XRD data and label Zr/ZrH/SPP peaks)
• Make_CMWP_intrumental.ipynb - Generates an instrumental folder for CMWP from a LaB6 pattern