Can we determine the position of atoms in the crystal lattice with XRD diffraction patterns through DFT?
To determine the atomic positions you don't need to perform DFT calculations. In fact, is quite the contrary. You can obtain the position of atoms in the crystal structure from Rietveld refinement with the diffractogram, generating a CIF file.
With the CIF file, you can perform DFT calculations by using the atomic positions.
Best wishes,
Dear Seyed Amirhossein Sanei,
You may want to look at the following data:
X-ray diffraction (XRD)
https://www.iitk.ac.in/che/pdf/resources/XRD-reading-material.pdf
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X Ray Diffraction
Both XRD and electron diffraction have proven useful for characterizing mineral associated with matrices and matrix vesicles developed in culture [60].
https://www.sciencedirect.com/topics/nursing-and-health-professions/x-ray-diffraction
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AP 5301/8301 Instrumental Methods of Analysis and Laboratory Lecture 5 X ray diffraction
https://www.cityu.edu.hk/phy/appkchu/AP5301/AP5301_lecture5_XRD.pdf
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