I am working on magnetite nanopartcles (Fe3O4) and I want to find out the miller indices values for my prepared nanopartlces. I have carried out XRD analysis of nanoparticles. How to determine the miller indices values? Is there any software for this?
for Fe3O4 (cubic) it is quite simple since d=a/sqrt(h^2+k^2+l^2) and d=lambda/(2 sin theta). But there are tens of software available which also deal with any symmetry, see . They simulate patterns which you can compare with your experimental one, e.g PowderCell.
https://www.researchgate.net/project/PowderCell-a-useful-tool-for-crystallographers-mineralogists-and-materials-scientists
http://www.ccp14.ac.uk/
Can you please explain these formulas? Do i need to use both formulas or one of them? Also, I installed the powdercell software but my xrd files are unable to open.
You have to read the manual. The xrd data have to be exported as angle intensity values. They should have the extension x_y, e.g. my-data.x_y
K. Karthik: a) what is the difference between magnetite and magnetite?, and b) please use the correct nomenclature: hkl are Laue indices for reflections, whereas (hkl) describe the diffracting lattice planes, i.e. no reflections (better: interferences). Or...you are using (hkl) and then your statement n=1 is wrong! In other words: you are mixing lattice planes and reciprocal lattice points.
n*lambda = d(hkl) * sin thetahkl
or
lambda = dhkl * sin theta hkl
K.Karthik Can you please mention the download link of this software?
You should be able to use GSAS/GSAS II and generate a reflection list. This should have all measured reflections with the miller indicies and the corresponding d-spacing. Also both are free softwares, however EXPGUI/GSAS does not work with mac but GSAS-II which is written in python works without issue.
There is a a database of standard XRD reference patterns for various materials. namde Joint Committee on Powder Diffraction Standards (JCPDS) database. XRD spectra can be compared with the spectra against the JCPDS reference pattern for the material and determines the crystal structure, indexes the various planes.
Tapash Chandra Paul , Firstly sorry for my interruption. i just want to know if there is no JCPDS data for a compound then how could we identify hkl planes.
@N.Kaur: you only need the lattice parameters to calculate any hkl. Braggs law you can use to calculate the Bragg angle (for a certain radiation). The only unknown parameter is the intensity of hkl which needs the structure. JCPDS or now PDF (PowderDiffractionFile) are experimentally determined intensity, or calculated from the structure. Nevertheless, for hkl you only need the lattice parameters.
I think you should check yours XRD patterns with that in XRD database reported in JCPDS.
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