[Pw_forum] phase transformation temperature

Stefano de Gironcoli degironc at sissa.it
Wed Aug 11 17:09:43 CEST 2010

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)]

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
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