I have gone xrd of thin film of some metal oxide, but now it is very difficult to match the peaks with PCPDFwin-2 as my sample xrd peaks are very much broad(~ 3 deg. in 2theta) and low Intense. The film is deposited on Si wafer so I have found many sharp peaks due the Si. Is there any free software for xrd fitting and match the data with pcpdfwin?
As I understand, you want to fit peaks. Try a search for "free peak fitting software. Here is one option that I found immediately ...
http://fityk.nieto.pl
I have no specific recommendations for packages that have XRD libraries to set specific peak positions.
Do you have a thin-film option on your XRD system to help improve the sensitivity for the film versus the Si substrate?
Dear Debaleen,
I can recommend powdercell, which is a freeware developed in Berlin (http://www.bam.de/de/service/publikationen/powder_cell.htm)
There are some options that you may want to try, both from the experiment and from the analysis side: First you may try out to use an asymmetric diffraction geometry with an incidence angle close to the angle of total reflection to enhance the contributions of your thin film, and to reduce those of the substrate. This means that if you use Cu K-alpha radiation, try to use an incidence angle of say 0.2 - 0.3°, and measure the 2-theta with respect to this (fixed) incidence angle. By using such a small incidence angle, the X-rays do not penetrate into your material more than some few nm (see e.g. J. Appl. Phys. 65, 4763 (1989); http://dx.doi.org/10.1063/1.343230).
The second is your data analysis: You may isolate the individual peaks, or you first measure your substrate alone, fix the fitting data in a Rietveld refinement, and then use these fixed parameters and only vary and fit the diffraction peaks of your thin film - this should work even if the peaks are broad and eventually overlap with those of the substrate. Good luck, Dirk
You can make a measure of x-ray diffraction grazing angle (if possible on your equipment) that makes the easier identification job, because the Si peaks are absent. So the X-ray patter have only the diffractions peaks of the investigated materials and you can use a software listed above.
It could be helpful to compile a list of possible materials that could be present based on the composition of the film you deposited, then look up their patterns and see if they are matches. It is difficult to use search-match programs on data that has low precision without knowing anything about the possible composition, but you should at least be able to narrow the possibilities down based on other knowledge of the film.
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