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
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