MSc project (2017-2019). MATLAB XRD simulations of hcp bulk crystals.
This repository consists of all scripts developed in MATLAB to simulate X-ray diffraction line profiles of hexagonal close-packed bulk crystals with grain interfaces. The scripts are separated into two folders: hcp3d/sim lists all scripts dedicated to the simulation routines performed, and hcp3d/extras lists all scripts developed to extract images and perform pertinent calculations to extract further information on the XRD data obtained. A full description of the scripts contained in the repository can be found below.
A research paper was published using results obtained from these scripts. You can find it here:
Retrieving the configuration of grain boundary structure in polycrystalline materials by extraordinary X-ray reflection analysis
L. Aarão-Rodrigues, A. Isaac, R. B. Figueiredo and A. Malachias - J. Appl. Cryst. (2020). 53, 1006-1014
MATLAB® is a registered trademark of The MathWorks, Inc. Further information can be found at http://www.mathworks.com.
hcp3d_fulltilt.m- HCP3D main script. Executes all relevant scripts, calling functions in the correct order.hcp3d_lattice.m- Crystal lattice assembly. Defines lattice parameters and matrix size, sets up a spherical matrix.hcp3d_projections.m- Generates specified projections of the matrix created byhcp3d_lattice: (100), (110).- Collection of functions that perform progressive rotation and cutting of the projected matrices:
hcp3d_progcut_alpha.m- Progressive rotation, cutting and assembly of out-of-plane α-type interfaces.hcp3d_progcut_beta.m- Progressive rotation, cutting and assembly of out-of-plane β-type interfaces.hcp3d_progcut_gammaZ.m- Progressive rotation, cutting and assembly of out-of-plane γ-type interfaces.hcp3d_progcut_gammaX.m- Progressive rotation, cutting and assembly of in-plane γ-type interfaces. [ADD]
hcp3d_fft.m- Fast-Fourier Transform of assembled out-of-plane lattices α, β and γ. Varies Miller index ℓ with 0.006 steps.- Collection of functions that perform Fast-Fourier Transform of assembled lattices γ (in-plane):
hcp3d_fftX_fftXh.m- Varies Miller index h with 0.006 steps.hcp3d_fftX_fftXk.m- Varies Miller index k with 0.006 steps.hcp3d_fftX_fftXhk.m- Varies Miller indexes h and k with 0.006 steps.
hcp3d_stackingfault.m- Main script to execute the simulation and calculation of FFT in simulated stacking faults (see next item).hcp3d_stack- Collection of functions that create and assemble lattices with different types of stacking faults:_abb.m- Stacking faults in which the ABAB registry along the c (00L) axis is replaced by ABBA stackings._abc.m- Stacking faults in which the ABAB registry along the c (00L) axis is replaced by ABCAB stackings.
The Persistence of Vision Raytracer™ (POV-Ray™) is a tool for producing high-quality computer graphics. POV-Ray is a free and open-source software with source code available under the AGPLv3.
- Collection of scripts to assist the creation on images to better illustrate relevant assembled lattices (all atom positions are preserved). They create .pov files to be visualized in POV-Ray.
hcp3d_pov_bulk.m- Creates .pov files to generate images for the bulk matrix.hcp3d_pov_alpha.m- Creates .pov files to generate images for out-of-plane α-type interfaces.hcp3d_pov_beta.m- Creates .pov files to generate images for out-of-plane β-type interfaces.hcp3d_pov_gamma.m- Creates .pov files to generate images for out-of-plane γ-type interfaces.
angulos.m- Convertion of atom coordinates into rotation angles.Lcalc.m- Estimates Miller indexes (l only).strain.m- Calculates maximum estimated strain (1D distortion).reverseangulos.m- Convertion of rotation angles into atom coordinates. [not used, unfinished]