Hello
I have calculated thermodynamic data of different metal oxides and surface oxides through DFT calculation via material studio, does any body know any software or any other program to convert them into NASA polynomial format thermodynamic coefficient that can used for Chemkin modelling?
Thank you in advance
You can fit the DFT-based Gibbs energy G(P,T) with the NASA polynomial formula with any mathematical code in order to get the coefficients. You might use some CALPHAD codes for this fitting.
Hello,
As proposed in the first answer, you can try to use Calphad models. There are commercial softwares (Thermo-Calc, Factsage) or some open source codes like PyCalphad or Open Calphad.
Just one advice: Be careful, Calphad description of the Gibbs energy functions is not made to be used under 298K, temperature which defines the Standard Element Reference (SER) state of the elements. You will not be able to fit Cp both under 100K and at high temperature with the Maeir-Kelley type formalism.
Regards
There are attempts to extrapolate the CALPHAD method to low temperatures. See for example 10.1016/j.calphad.2012.01.003 and 10.1016/j.calphad.2016.09.001
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