Q1: when evaluating the stability in a CO₂ environment, should the possible products of BaZrO₃ in this CO₂ environment, such as BaCO₃, have their energies calculated? Or is it sufficient to only calculate the energy of BaZrO₃ and the chemical potential of CO₂, and then proceed with the calculation of Energy above hull.
Q2: How to determine the threshold for Eabove_hull(anode/cathode/CO2) to screening potential material for proton conductor (such as 40 meV/atom).
Hello, I’d like to bump this post because I am still learning and I am still confused on how energy above hull is calculated. I am trying to understand what equation is used to calculate the energy above hull, however, I am incapable of finding any explicit equation showing how the energy above hull is calculated.
Thank you for your assistance beforehand!
Hi sorry for late reply.
I think if you know the pymatgen. You can try to understand the PhaseDiagram and use it to know how to calculate energy above hull (Applicable to closed systems where the quantities of all elements are fixed, and there is no exchange of matter with the environment). OR you can try to learn the GrandPotentialPhaseDiagram to calculate fine(Used for open systems where one or more elements have fixed chemical potentials (called open elements), and the system can exchange these elements with the environment).
You can compute to understand more functions to compute results in this way
No worries, thank you for they reply!
Yeah, unfortunately I am still not too familiar with Pymatgen. Is there any reference material/wiki page I can look up to understand the code more? Something more beginner-friendly, as I am still unsure about, for example, the definitions. What energy is being used to calculate the energy-above-hull parameter?
In addition to my reply in your other post, you can also check out the MP Docs on phase diagrams for some background.
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