Is it possible to calculate bonding energy between two atom using Rietveld refinement study of the XRD data??

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Neetesh Soni Popular answer

Dear Abdul please go through this link for the

bonding energy between two atom using Rietveld refinement study of the XRD data

https://www.ias.ac.in/article/fulltext/boms/034/07/1495-1500

https://arxiv.org/ftp/cond-mat/papers/0408/0408084.pdf

https://www.sciencedirect.com/topics/materials-science/rietveld-refinement

https://www.iitk.ac.in/tkic/workshop/XRD/ppt/Prof%20Garg/AshishGarg_Rietveld.pdf

thanks

Neetesh Soni

Yanchun Zhou

I do not think so. For Rietveld refinement you can get crystal structure data but not the bonding energy. The easy way for bonding energy calculation is that after you get the crystal structure data from Rietveld refinement, you can calculate the bonding energy by first principles calculations.