Microstructural studies using X-ray diffraction
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Tutorial Dataset


The following zip file contains a tutorial data set for Multifit/Polydefix.

The data is a subset of the deformation data obtained on hcp-Fe and published in

Merkel, S.; Gruson, M.; Wang, Y.; Nishiyama, N. & Tomé, C. N. (2012) Texture and elastic strains in hcp-iron plastically deformed up to 17.5 G Pa and 600 K: experiment and model, Modelling Simul. Mater. Sci. Eng., 20, 024005, doi: 10.1088/0965-0393/20/2/024005.

Dataset content

There are 3 directories:

  • MultifitInput: diffraction data, already converted to Multifit format
  • MultifitOutput: output files from Multifit, .dat, .mdl, and .fit files
  • PolydefixOutput: sample output files from Polydefix, in csv format.

There are also 2 sample input files: multifit.par, for Multifit, and polydefix.par, for Polydefix. Both are text files. You can open them in a text editor.

Before using the sample input files, you should update them adjust them to your path (change /change/this/path/ according to your need in each).

Data processing in Multifit

To process the data in Multifit:

  • wavelength: 0.190738 angstroms
  • detector distance: 272.924 mm
  • data input files: test_001.idl to test_007.idl
  • there are 5 peaks (in increasing 2 theta order): 100, 002, 101, 102, and 110
  • manual fits
    • 100, 002, and 101 together (sample output file: test_001_1.dat)
    • 102 on its own (sample output file: test_001_2.dat)
    • 110 on its own (sample output file: test_001_3.dat)
  • automated fit
    • create a fit model from test_001_1.dat, test_001_2.dat and test_001_3.dat (sample output file: test_001.mdl)
    • run the automated fitting procedure, starting from test_001.mdl. Sample output files were obtained with a width factor of 6.0 (sample output files test_001.fit to test_007.fit)

Data processing in Polydefix

To process the data in Polydefix

  • wavelength: 0.190738 angstroms
  • compression direction is at 0°
  • you should fit the beam center
  • materials is hcp-Fe, V0=23.02, K0=121.56, K'0=6.0
  • peaks: 100, 002, 101, 102, and 110
  • no value for elastic constants, they were not used in this study (we worked with Q factors only)
  • try and play with the features of Polydefix
  • sample output files:
    • beamcenter.csv: position of beam center
    • pressure.csv: sample pressure
    • Qhkl.csv: Q factors
    • unitcell.csv: unit cell parameters
Page last modified on May 03, 2015, at 03:28 PM