In general, the XRD results are semi-quantity, is it possible to use the software to get quality information of mineral phases? Is it possible to the use these semi-quantitative information to make correlations with other quantity-data? For example, temperature change is related to metallic aluminum in salt cake, is it valid to make correlation of aluminum abundance in salt cake to temperature change?
why not? After all it contains a Rietveld refinement engine so provided you have the correct parameters you can do it. I have seen colleagues succesfuly doing it.
Just be warned that you need to identify all phases accurately (and you need a proper accurate database such as the ICDD PDF4+) and you need accurate atomic coordinate data (you can find them in the same database or e.g. in the ICSD). Moreover you need to know what you are doing, as the Rietveld method is quite powerful but quite a dangerous beast
Thanks. Would you let me know any released papers which i might cite.
In fact, I got a quite well correlation of KCl based on XRD and total K ( acidic digestion) or the leachable K in the system ( r2=0.8, p
Easy answer: google "QPA Round Robin".
Ian Madsen, CSIRO is the name to look for. Besides being a good friend, Ian is one of the leaders in the field. You can find info also e.g. in:
http://www.iucr.org/__data/iucr/powder/Erice2011/day7/1/madsen.pdf
You can also have a look at Reynolds' cup if you want to see the limits of current mineral analysis techniques (identification and quantitative phase analysis on complex mineral mixtures)
It is indeed totally possible to quantify minerals using Highscore plus. As Matteo pointed out make sure that you characterize perfectly your phase. One of the advantage of Highscore though is that you do need necessarily need an ICDD database for the refinement: you can import structures from databases (like COD or AMCSD) and even enter manually structures from the litterature (for weird phases). Also, be careful with this software. You want to use a "soft" approach. Several parameters can be included in the refinement but many of them are not relevant to your system and can screw-up the results. For a simple quantification I suggest that you create your own methods within the software excluding dangerous parameters like e.g. atom positions. Also another very important aspect is the background fitting. I generally fir in several steps, the background being one of them: fit it by itself and only once (exclude it from further refinement once you are happy).
- Badges
- Science method
- Similar topics
- Methodology
- Crystallography