Energy and stability under high pressure
Posted: Thu May 30, 2024 2:13 am
I want to discuss the stability of two polymorphs (such as rutile and anatase TiO2) under high pressure by plotting the difference in free energy between them as a function of pressure.
I found that one typical way to do this is to calculate the energy at different volumes and fit it using an equation of state (such as Birch-Murnaghan). On the other hand, there is an option in the VASP INCAR file called "PSTRESS", which allows setting the external pressure and obtaining the energy under that pressure.
My question is: what is the difference between the energy obtained by the EoS method and the PSTRESS option? Which method is more accurate for discussing phase stability under high pressure?
I found that one typical way to do this is to calculate the energy at different volumes and fit it using an equation of state (such as Birch-Murnaghan). On the other hand, there is an option in the VASP INCAR file called "PSTRESS", which allows setting the external pressure and obtaining the energy under that pressure.
My question is: what is the difference between the energy obtained by the EoS method and the PSTRESS option? Which method is more accurate for discussing phase stability under high pressure?