[Wien] possible pressure-induced transition(find DeltaG)

[Víctor Luaña Cabal]

On Fri, Mar 14, 2014 at 09:29:27AM +0100, Stefaan Cottenier wrote:
>
> This is a typical numerical annoyance -- the enthalpy curves of both  
> phases are shallowly intersecting. And plotting the difference as a  
> function of pressure is tricky because you don't have the same pressure  
> grid for both phases.
>
> However, as you have all parameters of the (Birch-)Murnaghan equation at  
> this stage, you can find the volume and the energy at any given pressure  
> (for the Murnaghan equation, you even have the analytical expression at  
> Wikipedia -- http://en.wikipedia.org/wiki/Murnaghan_equation_of_state).  
> And therefore also the enthalpy at that pressure. Hence, you can  
> construct the enthalpies for both phases on the same pressure grid.
>
> Stefaan

Stefaan,

Murnaghan, Birch-Murnaghan, Poirier-Tarantola, ... There is a huge
unmber of EOS that can be analyzed simultaneously. This is examined
in the code named asturfit, an octave package published in CPC
(Comput. Phys. Commun. 182(2011)1708) <doi:10.1016/j.cpc.2011.04.016>.

Regards,
          Dr. Víctor Luaña
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