numlpa 1.0.0b9

Numerical Line Profile Analysis package.

What does it mean?

The name "NumLPA" comes from the contraction of "Numerical Line Profile Analysis".

What is the use of it?

NumLPA is a Python package developed for research in materials science.

Is it hard to use?

Just type one of the available commands in a terminal and look at the generated files.

Background

The physical properties of a solid material are strongly impacted by the nature and quantity of structural defects it contains. It is therefore important to have reliable tools to characterize deviations from a perfect crystal. Line Profile Analysis (LPA) is one of the methods used for the study of microstructures from the analysis of X-ray diffraction patterns.

Features

NumLPA Has been developed to meet the need to analyze the accuracy of LPA models. The main features of the package are presented bellow:

• draw: Generate samples of dislocations by random drawing from different probability distribution models.
• diffract: Simulate X-ray diffraction on crystals containing the previously generated dislocations and compute the Fourier transform of the diffracted intensity.
• merge: Average the Fourier transform coefficients or the strain energy evaluations from multiple samples drawn from a same distribution.
• fit: Fit LPA models on the simulated diffraction profiles to obtain their predictions and compare them to the real parameters of the distribution.
• evaluate: Compute the strain energy density and the outer cut-off radius for a sample of dislocations.
• analyze: Perform a spatial statistical analysis and calculate the strain energy contained in a sample of dislocations.
• export: Export figures illustrating the previously generated data according to different representations.

Installation

You can find how to install the package in the installation section of the documentation.

Usage

You can find how to use the package in the examples section of the documentation.

Credits

• Dunstan Becht
• Asdin Aoufi
• András Borbély

License

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see https://www.gnu.org/licenses/.