MStruct - software/library for MicroStructure analysis by powder diffraction
Download and installation instructions
Description
MStruct is a free computer program for MicroStructure analysis from powder diffraction data.
- It is practically a typical Rietveld software.
Like many other famous programs: Rodriguez-Carvajal — FullProf; Larson&VonDreele&Toby — GSAS; Kern — TOPAS, Lutterotti — MAUD; Birkenstock — BRASS; Petříček — Jana; … - It includes physically relevant models for peak broadening and shift.
Like programs: Scardi&Leoni — PM2k; Ribárik&Ungár — CMWP-fit - It accounts for thin film absorption correction and asymmetrical diffraction geometry.
Like: Lutterotti — MAUD
MStruct software utilizes free GPL projects for Crystallography:
- ObjCryst-FOX — Free Objects for Crystallography — Vincent Favre-Nicolin & Radovan Černý
- cctbx— Computational Crystallography Toolbox — Grosse-Kunstleve et al.
MStruct is based on them, extending them by routines for microstructure effects modelling.
As well as these mentioned projects the MStruct project would like to offer to interested public not only
a standalone application for data analysis but also provide a free public library for futher developement.
MStruct software is available under the GPL licence. Please consider
this is a scientific software and use it with patience. You can contact authors for support
(@Zdeněk).
- MStruct works on Windows, macOS and Linux.
- MStruct has GUI from 2022.
- It can run in a command line or can be called from others programs/scripts. A simple text editor, preferably with syntax highlighting, is needed for editting input parametrs file. An external plotting tool needs to be used for visualzing program results (fitted powder pattern or simulated pole figure etc.).
- MStruct has also a Python API.
More details
- Basic Tutorial how to install and run the program (using cmd-line interface).
- Presentation of the software possibilities and some results.
- Information for software developers.
MSTRUCT related papers
- Milan Dopita et al. (TU Freiberg),
Temperature evolution of microstructure of turbostratic high melting coal-tar synthetic pitch
studied using wide-angle X-ray scattering method,
Carbon 81 (2015), p. 272-283.
doi: 10.1016/j.carbon.2014.09.058 .
Short description: Model for x-ray scattering from tubbostratic Carbon black nanoparticles - currently implemented in MSTRUCT as tubostraticCarbonWB. - Tereza Brunátová et al. (Charles Univ., Prague),
Thermal stability of titanate nanorods and titania nanowires formed from titanate
nanotubes by heating, Mater.Characterization 98 (2014), p. 26-36.
doi: 10.1016/j.matchar.2014.10.008 .
Short description: Model for peak broadending from rod/plates like crystallites with elliptical basis - implemented in MSTRUCT as EllipRodsGamma. - Zdeněk Matěj et al. (Charles Univ., Prague),
Refining bimodal microstructure of materials with MSTRUCT, Powder Diffr. 29 S2 (2014), p. S35-S41.
doi: 10.1017/S0885715614000852 (free access until Dec 2015) .
Short description: Comparison of two appraches of modelling bimodal microstructure in MSTRUCT - a tool implemented in MSTRUCT as DoubleCompReflProf.
Some references
- Z. Matěj, R. Kužel and L. Nichtová, XRD total pattern fitting applied to study of microstructure of TiO2 films,
Powder Diffr. 25 S2 (2010), p. 125-131.
doi: 10.1154/1.3392371 - Z. Matěj, A. Kadlecová, M. Janeček, L. Matějová, M. Dopita and R. Kužel, Refining bimodal microstructure of materials with MSTRUCT,
Powder Diffr. 29 S2 (2014), p. S35-S41.
doi: 10.1017/S0885715614000852
Contact to authors
- Zdeněk Matěj
- Milan Dopita - questions regarding GUI