Dear Rishabh Sharma,
To Calculate X-Ray Density of Nano-particles you need to follow the steps mentioned below:
1. Get the unit cell parameters from XRD data.
2. Get the unit cell volume with the help of unit cell parameters, a,b & c.
3. Find molecular units which are present in each unit cell based on the crystal structure of the material.
4. Molecular weight of the material can be known as the chemical structure is known to us.
5. With the help of above data one can calculate the theoretical density.
Theoretical X-Ray Density = [Molecular weight x Number of molecules per unit cell]/ [Volume of unit cell x Avogadro's number]
I hope I have answered your question.
With Best Wishes,
Samir G. Pandya
Dear Rishabh Sharma,
To Calculate X-Ray Density of Nano-particles you need to follow the steps mentioned below:
1. Get the unit cell parameters from XRD data.
2. Get the unit cell volume with the help of unit cell parameters, a,b & c.
3. Find molecular units which are present in each unit cell based on the crystal structure of the material.
4. Molecular weight of the material can be known as the chemical structure is known to us.
5. With the help of above data one can calculate the theoretical density.
Theoretical X-Ray Density = [Molecular weight x Number of molecules per unit cell]/ [Volume of unit cell x Avogadro's number]
I hope I have answered your question.
With Best Wishes,
Samir G. Pandya
Thankyou!!! Your answer explains the calculation part very well. I am also looking for significance of X ray density or proper definition which can clarify its meaning to a layman.
Dear Rishabh Sharma,
I think Dr. Samir described the calculations of the theoretical density perfectly. Theoretical density is usually reported in gm/cc units, as you can see it reports the density of the atoms or molecules in each unit cell for any compound (i.e. you can consider the theoretical density =unit cell mass/unit cell volume). The theoretical density is also known as X-ray density because it requires information about the crystal structure of the studied compound which are deduced from X-ray diffraction analysis. Theoretical density is sensitive to the crystal structure unlike the bulk density. You may check any solid state text book for further information and there are some references i hope you find them useful:
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