[Pw_forum] phase transformation temperature

Haruhiko Dekura dekura at sci.ehime-u.ac.jp
Wed Aug 11 17:07:50 CEST 2010

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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