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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
