For going towards the Rietveld refinement we need to make the best PCR file that should follow that phase. But if we are synthesizing the new composition that is not available in the literature value then how can I analyse the phase structure by the XRD pattern or any other method? Please tell me.
You should perform the ab-initio crystal structure determination starting from your powder diffraction pattern. It is not a so trivial task. You need to perform the indexing process to determine the lattice parameters and a possible space group then to use specific softwares to determine the atomic positions in the cell (such as sirpow, fox..). But in the powders patterns you can have peak ovelapping, impurities, defects and the indexing process it could be very difficult, as well as all the other steps. Good luck..
These day there are very sophisticated software such as SIRPOW , which is followed by EXPO to analysed XRD obtained from power specimen to give you complete information about the structure and phases present in your sample Best regards. That is present in our XRD laboratory and they were purchased with new XRD equipment.
hi
you can use checkcell program or treor, for indexing powder diffraction and give you some information about lattice parameters
http://www.ccp14.ac.uk/tutorial/lmgp/achekcelld.htm
You can use a data base for the compound or a program like ¨Match¨ and find for the elements, the x-ray diffraction data reported for this compounds
It is very clear that as Professor Cullity of MIT mentioned once; the XR- crystallography is an art and science, '' requires of the crystallographer the same qualities possessed by a good cryptanalyst, , namely, knowledge, perseverance, and not a little intuition.''
X-Ray Diffraction by B. B. Cullity Ch-10.
X-Ray Diffraction by H. P. Klug & L. E. Alexander
Good Luck
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