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TutorialDataset

Introduction

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

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