Phase transition?

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new_986
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Phase transition?

Post by new_986 » Sat May 16, 2020 11:06 pm

Dear All
I am trying to do calculations on phase transition of CsSnBr3 from cubic (pm-3m) to tetragonal (P4/mbm)
I have calculated total energy with respect to pressure for both phases, then I have calculated enthalpy (Etot+pressure*Volume) for both,
The graph between Enthalpy on y-axis and pressure on x-axis are almost totally match while the should cross each other at the transition pressure
bye the way, the lattice constant at ambient pressure for both are agree with other work results..

Any help please??

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