[Pw_forum] phase transformation temperature

[Haruhiko Dekura]

Dear Karthik

Do you mean you want to calculate thermodynamic energy?
If so, you should obtain phonon spectra of both phases, and calculate the free energy ( then, you should have the transition temperature Tc). 
If you want also consider the effect of thermal expansion, I think quasi-harmonic approximation is good way for the purpose. 



Best Regards, 
Haruhiko Dekura



> Hi,
> 
>      Can anybody suggest a way to estimate the phase transformation temperature from DFT calculations? I currently have the surface energy data and the relative phase stability data in bulk.
> 
> 
> 
> regards, 
> Karthik Guda
> Graduate Student
> Materials Engineering
> Purdue University
> 
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