7 votes
Accepted

Pattern X-Ray Diffraction Fitting

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/...
  • 19.3k
6 votes

Is there a free online repository where I can download X-ray diffraction (XRD) data?

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 ...
  • 1,461
5 votes

1T phase MoS2 CIF File

(A shift of a peak by $\Delta2\theta \approx 4^\circ$ in PXRD may be considered as quite a bit.) For multiple years, there is a website in common by CCDC about the public entries in the CSD file (...
  • 1,459
4 votes

Navigating through the various ceramic characterisation techniques?

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 ...
  • 19.3k
4 votes

Is there a free online repository where I can download X-ray diffraction (XRD) data?

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 ...
  • 413
4 votes
Accepted

Order of diffraction pattern confusion in XRD experiment

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 ...
  • 2,931
3 votes

How to quantify the lattice distortion from XRD?

First of all it must be clarified that a lattice is a collection of geometrical point all characterized by a same surrounding (that is, each lattice point has the same number of nearest neighbour ...
  • 601
1 vote

How to quantify the lattice distortion from XRD?

In my group we develop continuous symmetry and chirality measures that can be used to quantify the distortion of a structure, given the 3D coordinates. Please see: https://csm.ouproj.org.il/ See also ...
  • 11

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