Hello colleagues.
I am analyzing some phase transitions during heat treatment of calcium phosphate materials. Although I am having trouble to fit the data properly. I am using profex, and I an allowing some variation on the lattices parameters because the heat expansion. I have never done Rietveld refinement in HT-XRD data before, so I am wondering if there's anyway that I can set the temperature of the cif file data to consider it when fitting the data.
Thank you!
Best regards from Brazil.
Hi, I'm not sure what do you mean. If you allow lattice parameter change due to heat expansion the fit in general should go well. You are running refinement separately for each temperature diffractogram or you are running a batch?
You mean you want to refine phase X up to temperature1 and phase Y for temperatures higher than temp1 automatically?
Hi @Grzegorz Cios, thank you for your answer.
No, I am refining it manually due to the phase transitions. I am selecting some XRD data obtained at different temperatures, then fitting it individually, allowing some lattice expansion. I did some experiments using HT-XRD with an in-situ electric field being applied directly through the samples. Since I've never worked with HT-XRD before, I wondered if allowing the lattice parameters to change was enough to "tell" the model to expect some peak shifting due to thermal expansion. It looks that was it. So, since even considering the lattice expansion, I'm still having trouble fitting it, I believe that I'm probably seeing some different phases that I might have neglected in the refinement. Thank you!
Kind regards,
João.
Hello,
I never use the profex, so I dont know well, but I'm using the fullprof program. I understand that you want to enter the temperature information in CIF file and apply it automatically in refinement?
I wonder that, if the temperature information is filled in the CIF, what the thing is different from it ? Just some troubles happens in your refinement process?
If you want to do refine, "Sequential refinement" depending on the variation temperature, The temperature information could be needed to check the change when refinement.
So, I think it is better you would find the sequential refinement, which is conducted in-situ XRD experiment..
Or, only the problems with Rietveld process, we can discuss about it to solve, let me know..
Thank you :)
Hello Kim Doyeon !
I am so sorry, I've just read your reply!
Thank you very much for your inputs, I finally fixed the problem!
Kind regards,
João.
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