I took XRD of my compound, It has three peaks. I have to calculate the hkl values for them. I calculated the 'd' for Bragg's Equation for all three peaks. I do not know the lattice parameter(a) of my compound. How could I calculate with out knowing (a). Please help.
Thank you
since d=a/sqrt(h2+k2+l2) and d=λ/2/sin(ϴ)
h2+k2+l2= [ 2a/λ*sin(ϴ) ]2
since 2a/λ is constant
(h12+k12+l12) / (h22+k22+l22)=sin(ϴ1) / sin(ϴ2)
Don't forget the scale in your diffraction pattern is 2ϴ, i.e. you have to half the angle.
Dear Vadiraj
Before going to answer your question, I want to ask you a doubt. How do you know that the material has cubic structure?
Let’s assume that the material has cubic symmetry then hkl values can be calculated in following steps
(1) First calculate ‘d’ by using the equation 2d sinϴ = λ
(2) Use Full prof software, which is freely available to calculate the lattice parameter ‘a’. Good fitting will again confirm the cubic structure.
(3) By using combination of ‘d’ and ‘a’, hkl values can be calculated.
since d=a/sqrt(h2+k2+l2) and d=λ/2/sin(ϴ)
h2+k2+l2= [ 2a/λ*sin(ϴ) ]2
since 2a/λ is constant
(h12+k12+l12) / (h22+k22+l22)=sin(ϴ1) / sin(ϴ2)
Don't forget the scale in your diffraction pattern is 2ϴ, i.e. you have to half the angle.
Dear Vadiraj,
Go for MATCH 2 softwere, you can easily match your XRD pattern by giving the starting materials for your sample and then easily obtained the lattice parameter and (h k l) too,
Regards,
Priyanath
How to calculate hkl value from powder xrd data using any software is available???
please tell me.
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