lpa-output 0.8.6

Tools for the analysis of X-ray diffraction simulation output.

Line Profile Analysis - Output

This repository is related to the analysis of crystals containing dislocations by X-ray diffraction. It is part of a project conducted during a research internship at the laboratory of material and structural sciences of the École Nationale Supérieure des Mines de Saint-Étienne. Three python packages have been developed to conduct line profile analyses based on simulation results:

• lpa.input (line profile analysis input generator)
• lpa.xrd (line profile analysis x-ray diffraction simulation program)
• lpa.output (line profile analysis output analyzer)

Features

The package lpa.output can be used to:

• average the simulation output files
• export figures presenting the Fourier amplitudes for each harmonic
• fit different model for the calculation of the dislocation density
• export files and graphics containing information on fits

Installation

The package is indexed on PyPI and installable directly via pip:

pip install -U lpa-output

Examples

Simulation output plot

Fits information

harmonic of g;fit L max [nm];rho [m-2];Re [nm];error
1;11.1;4.988005e+14;2.858696e+03;4.069797e-13
1;14.8;4.979192e+14;2.890819e+03;5.930914e-13
1;18.5;4.965587e+14;2.940338e+03;1.819189e-12
1;22.2;4.947938e+14;3.005100e+03;4.697750e-12
1;25.9;4.929201e+14;3.074824e+03;8.668341e-12
1;29.6;4.916342e+14;3.123224e+03;1.011788e-11
1;33.3;4.919718e+14;3.110586e+03;8.914320e-12
1;37.0;4.964844e+14;2.949933e+03;5.894697e-11
1;40.7;5.113804e+14;2.497500e+03;6.995298e-10
2;11.1;4.933120e+14;6.907357e+02;2.384938e-11
2;14.8;4.909804e+14;7.093047e+02;5.555701e-11
2;18.5;4.990565e+14;6.490353e+02;8.397701e-10

Plot of fits

Abbreviations

Some abbreviations are used in the figures:

• G: Groma
• K: Kamminga
• W: Wilkens

User guide

The directory tests/ contains several examples of package module usage. The docstrings are carefully written and it is recommended to refer to the documentation with the help() command.