I'm sure about the phase and also the structure is perovskite, but my composition is not an ideal perovskite (due to Goldschmidt tolerance factor) so the unite cell as I guess has distorted and as a result I think we can't calculate the lattice parameters easily. So I want to know if there is any software for calculating theoretical density with respect to it's XRD pattern.
XRD only tells where and what are the diffraction peaks. Users with their minds found what are the phase present (ofcourse with the knowledge of what are the elements present and the type of treatment given to the material). Even though if there is any software (which I don't know), you need to be satisfied with the phases present. After that its only a two line solution to calculate density. So, in my advice do it manually.
Totally agree with Akeshwar Singh Yadav . Besides, after you determined XRD phases, you can check the reference cards and you will see theoritical densities of you obtain from XRD peaks.
You can find out theoretical density of composition dependent XRD pattern by Rietveld refinement using FullProf suite software. After competing refinement successfully you can obtain theoretical density from output file of the refinement.
Akeshwar Singh Yadav Can Sindirac Thanks for your answers. I'm sure about the phase and also the structure is perovskite, but my composition is not an ideal perovskite (due to Goldschmidt tolerance factor) so the unite cell as I guess has distorted and as a result I think we can't calculate the lattice parameters easily.
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