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processing:phase_identification

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Identify sample phases

Before you move on to multigrain indexing, you will need to know:

  • what phases you are looking for,
  • their crystal structures and cell parameters.

If you have a decent powder diffraction pattern to work with, you can try to do so with typical software people use in DAC experiments: dioptas, maud, etc.

There is a second option:

  • collect diffraction peaks using peak-search,
  • generate a 2-theta histogram of peaks.

This will be discussed below.

2-theta histograms

Generating a 2-theta histogram of peaks identified with a peak search has several advantages:

  • most of the background signal (diamonds, shadows, etc) has been removed,
  • a strong powder signal from the pressure medium will be partly removed,
  • the signal from the sample you are trying to index is stronger,
  • the histogram is based on the peak center of mass only, and hence removes the broadening due to grain size or internal strains.

Some drawbacks

  • this is not a true powder diffraction pattern, peak broadening, in particular, is different,
  • current easy-to-use versions do not sum intensities, but count the number of peaks for a given 2theta. The recovered intensity is proportional to the multiplicity, and not the structure factor. Diffraction intensities are messed up an can be used for structural refinements.

Creating and exporting a 2theta histogram

This can be done in ImageD11. Once calibrated for tilts, beam center, detector distance, etc, you can select

  • Transformation → Load Filtered Peaks
  • Transformation → Plot tth histogram

ImageD11 will ask for a number of bins (10000 is good) and you will get something like the screenshot below

processing/phase_identification.1612956842.txt.gz · Last modified: 2021/02/10 11:34 by smerkel