Dear Prof. Blaha,
I am studying possible pressure-induced transition for some compounds.
stefaan guide me how i can calculate Gibbs energy and find the pressure.
He told me "you can easily calculated the enthalpy H=E+PV using case.eosfit and
case.eosfitb. Repeat for the second phase, and see at which pressure the two
enthalpy curves intersect."
i did it but the two enthalpy
curves are almost the same and it is difficult finding the position
which two enthalpy curves intersect.
usually in paper they find difference of enthalpy energy from two phases and
therefore the pressure which in it DeltaG or DeltaH=0
i would like to use this method. but when i check case.eosfitb file for
two phases i see the values of pressure are different for example
case1.eosfitb case2.eosfitb
V1 E1 8.4 V2 E2 8.9
" " 8.1 " " 8.7
" " 8.01 " " 8.5
" " 8.08
can you guide me how i can find DeltaG when the value of pressure are different?
Sincerely
Mahdi
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