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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

Datafiles

  • data/srim.txt (SRIM data for 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)

Notebooks

  • Extract_data.ipynb (Data extraction from a folder of .sol files) Example
  • 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 prep-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 UNFINISHED

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Tools for XRD and CMWP analysis

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  • Jupyter Notebook 97.5%
  • Python 2.5%