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You have two different question in the same post. how can I simulate the powder XRD spectra? To just simulate the XRD spectra you can use this answer https://mattermodeling.stackexchange.com/a/146/24. can I use the powder XRD to further refine the lattice constants of the structure? The short answer: yes. The long answer: For the fitting process, or ...


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The Crystallography Open Database is a good database of experimental crystal structures, take a look at their .hkl files which contain structure factors. The Materials Project, a computational database, also calculations X-ray diffraction patterns and absorption patterns (disclosure, I'm on the Materials Project staff). You can also generate your own once ...


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Each of the technique you mention is specialized in one characterization type. So, using all those techniques will give you several properties of your materials. There are techniques like powder XRD and TEM/SEM from which you can obtain the grain size from both, for example. From the powder XRD in an indirect way whereas from TEM/SEM in a direct way. In this ...


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For x-ray diffraction and Raman spectroscopy data of minerals, you may try https://rruff.info/ According to their site, "The RRUFF™ Project is creating a complete set of high quality spectral data from well characterized minerals and is developing the technology to share this information with the world. Our collected data provides a standard for ...


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In Bragg's law, $n\lambda=2d\sin(\theta)$. Here, $n$ is the order of the reflection, and corresponds to the path length difference between X-rays diffracted from two different layers of atoms, in terms of the number of wavelengths. So if the path lengths differ by exactly one wavelength, it is a first order reflection. By convention, we treat all reflections ...


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