Which peak do I use for calculating the crystallite size using Scherrer Equation? The input i.e fwhm and theta values is from one selected peak or its an average from all the prominent peaks? Kindly suggest
You should consider highest intensity peak for calculating crystallite size and use FWHM and theta valve of same peak.
I'm enclosing you the section of my book Physical Chemistry of Materials. Energy and Environmental Applications where is explained the Precise Parameter Deetermination methodilogy
There are some issues with using the Scherrer equation - it has been discussed here at some length, please start by having a look at the previous thread in the link.
Things to think about - purity of material, instrumental peak broadening, unknown value of K.
A better approach is to use LVol-IB (volume averaged column height calculated from the integral breadth; no crystallite shape included (k = 1)
See the slides 44-61 in the presentation by Frank Girgsdies in the second link which discusses the various options.
https://www.researchgate.net/post/Scherrer_Equation_Question2
http://www.fhi-berlin.mpg.de/acnew/department/pages/teaching/pages/teaching__wintersemester__2006_2007/girgsdies_xrdincatalysis_201006.pdf
Sandip Paul Choudhury Whether to use the full width at half maximum or the integral breadth to calculate the deduced parameters from XRD data like crystallite size and microstrain etc. It is preferred to calculate the XRD parameters by utilizing the integral breadth than the FWHM. In modern analysis software, the integral breadth value has been utilized instead of FWHM. I have provided the practice file (Origin file) as well as the calculation file (Excel file) in the video description. Thanks
https://youtu.be/hhh1dUli7BI
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