I have a single crystal XRD data. I want to do Rietveld refinement for this, but I found some difficulties to do this. Previously I have done for poly crystalline sample and this time I followed the same procedure, but unfortunately it didn't work. So can anyone help me to do this?
Yes. You can also perform Rietveld refinement of single crystal data using FullProf suite.
First, you cannot do Rietveld refinement on single crystal(SX) data, but you can do least squares refinement. Rietveld refinement is designed for powder diffraction and allows taking into account peak overlaps in a single pattern, which is not present in SX data, and lots of other features.
Second, there are some differences between powder and SX data and the same approaches may not work the same way.
Third, there are some nice free software to work with SX data.
For example, OLEX2 (https://www.olexsys.org) has very good structure solution modules build in and you can also install extra free modules (ShellX etc.). There are lots of videos on youtube.com on how to run it.
Another nice completely free software which may help here is GSAS-II (https://subversion.xray.aps.anl.gov/trac/pyGSAS). It works for powder and SX data. On the GSAS-II web cite you can find some tutorials.
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