in order to estimate a transition temperature you need to evaluate a free energy. which is not an easy task ... read a good book on statistical mechanics and atomistic simulations. If it is a solid-solid phase transition (like the alpha tin-beta tin trasition) well below melting temperature teh quasi-harmonic approximation may be helpful [see for instance Pavone, Baroni,de Gironcoli - PRB 57, 10421-10423 (1998)] stefano
Guda Karthik wrote: > 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 >
