In the articles it is given 2 theta value with crystal plane of the sample for example, 18,5 degree (001). I use Rigaku software and hkl calculation icon is inactive. How can we calculate hkl values of a diffraction? What is the equation for this? For example 20,7 degree' hkl value?
fro m the example you gave 18.5 degrees (001) the values in brackets are hkl so in this case h=0 k=0 and l=1 so that lambda = 2.c.sin(18.5). if hkl are all none zero then this formula will be more complicated and depends on the crystal lattice
fro m the example you gave 18.5 degrees (001) the values in brackets are hkl so in this case h=0 k=0 and l=1 so that lambda = 2.c.sin(18.5). if hkl are all none zero then this formula will be more complicated and depends on the crystal lattice
the process of assignment of Miller indices (hkl) to all your peaks is "indexing". This is not a straightforward procedure for new materials. Moreover, this is not commonly done by "a push of a button". In most cases, it takes some experience and it is good to have some idea where are you going with it.
On the other hand, if your material is known, than just find cell parameters (a,b,c,alfa,beta,gamma) and the space group in literature. This is all you need to know to assign all hkl to all peaks. I'm sure Rigaku software will do that in a breeze after that.
If the sample is unknown identify the phase(s) preferably by comparing with ICDD PDF standard database using chemical data. For this `search match', competence of a diffractionist is important. Once the phases are identified crystallographic parameters like (hkl) etc are available in the PDF file. If the matching file is not available in the data base then Rietveld method is useful for indexing.
I see the above mentioned solutions are only if you have database or rietveld refinement software. I am wondering if there is any online tools where we can find hkl values simply uploading xrd data. I am working remotely and only have xrd data in excel and looking for the particle size calculations using online tools.
DearJiba Nath Dahal this link may be help you, or use Debye-Scherer method for crystallite size calculations
http://mahendrakoppolu.blogspot.in/2013/07/online-crystallite-size-calculator.html
With best Regards
Manish
For known samples you just need the .cif file or the JCPDS card to determine Miller planes in particular 2theta positions for a determined structure. Otherwise the procedure is quite more complex, since you need to do particular indexing protocols without known chemical structure (3D configuration/conformation in a given space group) nor positioning of the atomic dispersors. Hopeful your sample/phase is known to simply compare with a given standard. Hope this is helpful for you. Otherwise let me know in order to further aid in this topic. Best regards, Hiram
Supposedly you are known the crystalline lattice parameters, you can use Crystalsim.
https://sourceforge.net/projects/crystalsim/
And its just diffraction and energy is neither absorbed nor emitted, and its not spectrum.
the values can be found using reitvield analysis comparing with jcpds file for some compound you will easily get the hkl values
- Badges
- Science method
- Similar topics
- Methodology
- Crystallography
- X-ray Diffraction
- XRD Analysis