I want to calculate Ti-O and Fe-O bond length and hence bond strength for TiO2. Actually, I want to compare the bond energy when Fe is doped into TiO2. I also want to know that what is the correlation of decreasing size with increasing doping concentration with bond energy. Please help me
Please explain your systems better. Are you asking about changes in bond dissociation energy or bond force constant (or something else)? Are you comparing Fe doped in TiO2 with pure TiO2 (or something else)? Which bond(s) do you want to compare, Ti-O, O-O, Fe-O, or Ti-Fe (or something else)? What is supposed to be decreasing in size as the doping concentration increases (the material, the dopant atom, the lattice constants, or something else)?
Thank you Sir. Actually, I want to compare the Ti-O and Fe-O bond energy when Fe is doped into TiO2. In my case with increasing Fe- Conc. grain size decreased. So, Is there any correlation between Bond energy and lowering of grain size?
Your heading asks about bond length and lattice constant. Your question asks about bond energy and grain size. Which issue is of interest? Are you also confusing lattice constant that determines crystal size with number of crystals that determine grain size? Are you also confusing bond energy that determines forces between the atoms with bond length?
Hello Brijmohan,
You must know type of crystal structures for the those two oxides for whom you want to compare.
The bond length may or may not be same as lattice constant depending on crystal structure of compound.
eg. In the case of SC: bond length and lattice constant would be same, however in the case of BCC or FCC it would not be.
Regards:
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