OriginPro software has peak analyzer command, which can be used to integrate and find the areas of the different peaks attributed to different crystalline phases in XRD spectra. The question is, how accurate would be the measured crystallinity or quantified phases without Rietveld or Pawley refinement?
Dear Obaid Mahmoodi ,
The peak analyzer in OriginPro is commonly used in the analysis of XRD diffractograms.
Nevertheless, it needs to be fitted with a reasonable profile, such as Pseudo-Voigt, Gaussian, Lorentzian to be adequately related to the profiles used in X-ray diffraction fitting procedures. Therefore, be comparable with some other published results.
Best regards,
WNM
Dear Obaid Mahmoodi,
The ratio of area under the 100 percentage peaks of both phases give a rough estimation of percentage of phases. I would recommend to carry out multi phase Rietveld refinement to calculate the percentage of the phases. Rietveld refinement would provide accurate percentage of phases.
Thanks
Regards
Sorb Y A
Dear Professor Wagner Da Nova Mussel,
Thank you so much. Based on your response I went back to OriginPro to perform the curve fitting using the nonlinear profile shape function which shows contributions of both Gaussian and Lorentzian components of the profile. The quantified phase percentages are comparable to Rietveld refinement results performed in HighScore Plus software.
Dear Sorb Yesudhas,
Thank you for your response.
I wanted to figure out if phase quantification in OriginPro would give us a comparable result to multiphase Rietveld or Pawley refinement. Turn out, if curve fitting is performed properly in OriginPro, the results could be close.
Best Regards
Obaid Mahmoodi@ I never used originpro for quantification of phases. This method may give rough estimation of percentage of phases for simple systems with higher symmetry structure (having fewer number of XRD peaks). I would recommend Rietveld method
Dear Obaid and Sorb,
The result would be comparable without any problems, nevertheless, for a precise calculation, all peaks and the corresponding physical effect over the deconvolution need to be considered. Therefore, only a full Rietveld fitting will give a physically detailed phase representation and quantification. By fitting in OriginPro, all the math will be fulfilled. With other phase information obtained by other means, you will get a reasonable overview.
Best regards
WNM
Dear Sorb Yesudhas,
I agree that a multiphase Rietveld refinement would give accurate quantification of crystalline and amorphous phases. Having said that and as Professor Wagner Da Nova Mussel mentioned in his answer, with proper fitting, OriginPro can be used to get an overview of results obtained from Rietveld refinement. This way we can make a detailed comparison of the obtained results.
Best Regards
Obaid Mahmoodi@ Wagner Da Nova Mussel is good in XRD.
I am also doing lots of multi phase refinement of high pressure synchrotron XRD data using Fullprof, GSAS II and Maud softwares using Rietveld refinemnet method. Even with Rietveld refinement, I am struggling to get accurate percentage of phases for some of the complex materials. If you can do that with origin, that would be a miracle. If your manuscript has one or two XRD pattern, then referee will not much bother about refinement, you can roughly estimate the percentage of phases using origin pro for higer symmetry structures. However, if your manuscript is based on temperature or composition or pressure dependent XRD studies and if you submit the manuscript to high impact journals and if the reviewer is specialized in XRD, it will be hard to publish without refinement. XRD is not a right tool for amorphous materials.
Please open the below link of article (https://www.researchgate.net/publication/352830671or http://dx.doi.org/10.13140/RG.2.2.27720.65287) which practically explains the structures of different materials; structural analyses of different materials validate new atomic structures; study further discusses that crystalline materials do not require primitive cells in order to explain the structures and the distance between electronic states is relevant rather than the lattice constant; study reveals the preliminary detail of crystallinity, non-crystallinity, porosity, texture and noise factors along with overall characteristics of peaks; study further categorizes the residual and thermal stresses; shift in peak, hkl values, Miller Indices, planes, d-spacing, Bragg diffraction, Scherrer equation, pdf card are also explained in this study. Overall, the study suggests to re-investigate the materials at all scales. (This article is not peer reviewed yet.)
Dear Mubarak Ali,
Thank you so much for the link to your article.
Seems interesting, I will definitely take a look at it.
Best Regards,
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