Yes, you can do this through Fullprof software

Many programs can do it. I would recommend TOPAS and Jana2006.

There are various softwares which you can use to analyze your XRD data and Rietveld refinement, those are FullProf, Jana2006, Maud, Match, X'pert high score plus, UnitCell, Powder, Origin, JCPDS and many more.

You should try GSAS and FullProf, which are highly respected free packages...

The above replies all provide good advice on Rietveld software. If you are new to Rietveld methodology, you may find appended file useful background information. The file is taken from my 'Internet XRD Course (Basic Level)'.

On a matter of detail we don't use the Rietveld method to 'refine a diffraction pattern'. Rather we use the diffraction pattern to optimise a structure-based model for the material.

Firstly, many thanks to all for sharing information and experience. My main question was about to find a procedure/software capable of refining a series of XRD patterns, talking about ~ 70 more/less similar graphs in a short amount of time.

I have followed some of your recommendations and this is my conclusion after reviewing several software.

I tried Profex. It looked interesting, but I could not find ways to tune parameters. In fact, I could not see what parameters are refining. Also, I tried to use TOPAS. It seems it is a commercial software. I could not find its free version. GSAS works perfect, but it requires to refine graphs one by one, which is very time-consuming for me. I wonder if you know a way to do batch analysis with GSAS.

The best method I found is Highscore Plus, which is capable of defining templates and cluster analysis. You could define profiles, and in profiles, you determine what parameters are going to be refined either independently or in the correlation with other parameters. These profiles literally do 90% of the job so that Rwp becomes less than 10 and GOF is ~ 1.5 after the first shot. You can have different profiles specialized in specific features like Preferred Orientation toggling among different directions or profiles specialized in finding secondary phases with wt%

Thanks a lot for raising this topic Hooman Sabarou. Nice to see you solved this in Highscore plus.

Actually, I have currently the same need for my XRD aquisitions. I would like to perform QPA on a series of spectra, having the same phases, in a row, but using TOPAS instead (as Andrzej Grzechnik suggested). It seems this is possible either via the graphical user interface (GUI) or via command lines in launch mode.

Since I have never used the second option, I would like to find a way to perform this task using the GUI as a start. I tried many things in the GUI but it didn't work, and I even wonder if my the problem does not come from my TOPAS software (v.4.1).

Can any TOPAS user help me with this issue?

Thanks a lot.

Hi Remi,

Recently a textbook "Rietveld Refinement: Practical Powder Diffraction Pattern Analysis using TOPAS" by R. Dinnebier, A. Leineweber, and J.S.O Evans has been published. It might be useful for you.

Best regards,

Andrzej

Thanks Andrzej,

I will try to get a hand on this book !

Kind regards,

Rémi

Each software has their own specification, though most of them can do quantitative or Rietveld analysis. In particular if you want to do magnetic phase then Fullprof, structure solution then EXPO2014 or PowderCell, modulated structure then Jana2006, micro-structure then PM2K, MEM then Rietan or Z-Rietveld etc.

Check this simple Rietveld examples :

TOPAS (QPA) https://youtu.be/Yyjm_KM0VYI

TOPAS (PO) https://youtu.be/1AD0o-wC2-A

GSAS https://youtu.be/KL15_gEniI8

MAUD https://youtu.be/jo4A-DJRuvQ

BGMN (old) https://youtu.be/kPENpgyUCFc

Fullprof, Rietan, Rietica, HSP (on progress)

Malvern Panalytical's HighScore Plus version 4.9 (https://www.malvernpanalytical.com/en/products/category/software/x-ray-diffraction-software/highscore-with-plus-option) is one of the option to perform this task. Here one can make a Rietveld model where refinenable parameters in each phase and their constraints can be decided. This strategy can be tested on sample graph. If its successful then automated Rietveld refinement can be enabled by making a flow chart of process involved in the successful Rietveld refinement strategy. A button on tool bar can be created for such a procedure and now one can just do "File->Insert" the files one need to study and click on newly created button for customised Rietveld refinement strategy. This can be done for any number of files and quantification results can be visualized on pie chart, Bart Graphs or can even be taken out as a csv file for plotting externally. Moreover, the software also comes with a tool named RoboRiet (Robotics Rietveld) which does this whole task without intervention of humans. Roboriet watches a customised folder. As soon as a file is pasted on this folder then it runs a pre-designated Rietveld model (coded by three letter customisable code) on the file and outputs the results as Graph on screen and/or updates the quantification results in an excel sheet. With RoboRiet properly configured, one can simply configure the scan to appear in "watched" folder and each time a scan would be completed, it will be analyzed and answers will be updated in an excel sheet. One can also do the same by pasting files in watched folder (file names should start with three letter code which will signify which Rietveld model to run on the file).

More information can be sought by clicking on "Request for Demo" at https://www.malvernpanalytical.com/en/products/category/software/x-ray-diffraction-software/highscore-with-plus-option

Some useful webinars for HighScore Plus based analysis:

https://www.malvernpanalytical.com/en/learn/events-and-training/webinars/W20200529XRD

https://www.malvernpanalytical.com/en/learn/events-and-training/webinars/W20200611XRD

https://www.malvernpanalytical.com/en/learn/events-and-training/webinars/W20200702XRD?

https://www.malvernpanalytical.com/en/learn/events-and-training/webinars/W20200728XRD.html

Dear Hooman Sabarou,

XperHighScore Plus software will be

the good choice for analysing XRD

patterns and Rietveld Refinement.