I am looking at mixtures for which there are no references in the updated ICDD database. I have created cif files for the mixtures, and can simulate XRD stick patterns for them in other programs. The structures I have made are created by editing parent structures that are indeed in the ICDD database.
Is there any problem to import your prepared CIF file using HSP software? To import your CIF go to ... file>open or insert> refinement control.
I also recommend to use COD and materialsproject.org to look for the crystal structure. I think that HSP software only accept the cif file modeled based on coherent potential approximation CPA. So you have to be careful about the site occupancy (SOF) of atoms sharing specific Wyckoff position. If you have two phases (phase separation), you can use two cif files that belong to these two phases.
Dear Mackenzie Ridley ,
Did you learn about importing CIF files into HighScore Plus? Could you explain me?
Dear Dinesh Kumar ,
Could you explain how to import cif file in Xpert Highscore?
Thank.
Dear Jagadeesh C Reddy,
To import the cif file in Xpert Highscore follow the following steps:
1) Open the Xpert Highscore software.
2) Go to "File"
3) Then click to "Insert"
4) Select the cif file from your PC
5) Finally, select the space group
That all.
Yes. Within HighScore version 4.9, you can do "File->Insert" and add CIF file(s). The structures will appear in "Refinement Control" tab. If CIF files are not readily available but you have structures mentioned in a book then one can manually add structures by following procedure:
1. Open the scan
2. Go to "Analysis->Fitting->Enter New Structure"
3. Now insert information about latticle parameter, space group and atomic coordinates
4. Click OK and the you will see a new phase will appear in Refinement Control" tab
Another way is suppose you have made a structure in some HPF file. Go to the phase and right click. You will find an option named "Copy To". Choose the present HPF files which are analysing and the structure will be copied as a new phase.
For Malvern Panalytical's HighScore Plus software suite based analysis I would recommend following webinars:
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
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