Hi!
I've been meaning to calculate [hkl] parameters for intercalated graphite samples so as to compute the value of c after expansion using the formula -
1/d^2 = (4/3)(h^2 + hk + k^2)/a^2 + (l^2/c^2)
I have the XRD data, and hence the values of d for different peaks with me.
Is there any numerical method to go about this?
First of all, you have to be very careful with your с parameter: the intercalation into graphite might lead to the change of the stacking sequence of the carbon layers and because of that for the different intercalated materials the parameter c will be different multiple of the interlayer distance. The single interlayer distance is better characteristic of the expansion along c axis.
The most universal answer to your question is the Rietveld refinement. But for that you need to know the structure of your intercalated phase, at least approximately. The indexing software like DICVOL or TREOR should be enough in your case. You can also follow the procedure described in Carbon 42 (2004) 701–714.
I agree with Mr. Missyul'. DICVOL free software will be useful for indexation:
DICVOL - D. Louer and A. Boultif
Contact: [email protected]
NEW VERSION 2006
DICVOL06 is the new version of the dichotomy method for powder pattern indexing
It offers two options to the user i.e. DICVOL04 and an extended search.
Both versions available for download via links below
Binary version for DOS and Windows of Dicvol04 and DICVOL06 powder indexing software. 04 version described in A. Boultif and D. Louer "Powder pattern indexing with the dichotomy method", J. Appl. Cryst. (2004). 37, 724-731. Deposited at the CCP14 website.
[UK CCP14 Mirror] | [Canadian CCP14 Mirror]
http://www.ccp14.ac.uk/solution/indexing/
I think the graphite has hexagonal crystal structure. You may insert standard values of lattice constant 'a' and 'c' to determine (hkl) values.
However, for calculating 'a' and 'c' refer this paper to determine lattice parameter of hexaferrite:
Alange, R. C., Khirade, P. P., Birajdar, S. D., & Jadhav, K. M. Influence of Al–Cr co-substitution on physical properties of strontium hexaferrite nanoparticles synthesized by sol–gel auto combustion method. Journal of Materials Science: Materials in Electronics, 1-11.
- Badges
- Science method
- Similar topics
- Methodology
- Crystallography
- X-ray Diffraction