I need to calculate NBOs in B2O3-Na2O-ZnO-TiO2 glass system. Thanks for the help.
Dear Michael Pach, thanks for your response. I need to calculate NBOs by theoretically (means from composition and assumed coordination numbers)
Hi,
Theoretical approaches for such calculations do exist, although thy are not very simple. Could you please let me know the composition region in this system which is of interest to you? Possibly, I will be able to explain which way you should go to solve your problem.
All the best
Hi,
You will find a detailed answer to your question in the attached file. A description of the theoretical approach for calculating the fractions of basic structural units is given in Sectons 5.3 and 5.4. It is based on information on the Gibbs free energies of formation of crystalline compounds existing in a given system together with information about their structure. Figure 5.6 shows the results of calculation of the content of basic structural units present in sodium borate glasses. You can use it for an approximate estimation of the possible content of triangles with one non-bridging oxygen atom in your glass if you consider the total content of Na2O, ZnO and TiO2 as that equal to the content of Na2O because, being an acidic oxide, B2O3 tends to mainly interact with more alkaline oxide, Na2O. Due to this, the contribution from ZnO and TiO2 is hardly very large. To perform rigorouse calculations, you should follow a procedure descriped in Section 5.3 and use Eq.(5.12) for determining the fraction of triangles with one NBO. Good luck.
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