lpa-input 0.9.6

Tools for the generation and analysis of dislocation distributions.

Line Profile Analysis - Input

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.input can be used to:

• generate dislocation distributions according to different models
• export the distributions in standardized files for input to an X-ray diffraction simulation program
• export the distributions in dislocation maps
• export a spatial analysis of the distributions

Installation

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

pip install -U lpa-input

Physical aspects

Two geometries are proposed:

• circle (intersection of a plane with a cylinder) centered in (0, 0)
• square (intersection of a plane with a cuboid) bottom left corner at (0, 0)

A dislocation associates:

• a Burgers vector sense b
• a position p

A distribution is mainly characterized by the following elements:

• the shape of the region of interest
• the model used for the random generation of dislocations
• the generated dislocations

A sample is a set of distribution and is mainly characterized by:

• the number of generated distribution stored
• the shape of the region of interest
• the model used for the random generation of dislocations
• the stored distributions

Abbreviations

Some abbreviations are used in the program:

Models

• RDD random dislocation distribution
• RRDD restrictedly random dislocation distribution
• RCDD random cell dislocation distribution

Model variants

• R randomly distributed Burgers vectors
• E evenly distributed Burgers vectors
• D dipolar Burgers vectors

Boundary conditions

• PBCG periodic boundary conditions applied when generating the distribution
• PBCR periodic boundary conditions applied when running the simulation
• IDBC image dislocations boundary conditions

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.