Phase diagram generation

Materials Project Materials Project Data/API
1

I am curious to know whether MP’s phase generation capabilities can mimic or replace the various Calphad packages that are available. If yes, the second question is how do I use the API to automate the generation of many phase diagrams?

Thanks in advance.

2

The phase diagrams from MP and CALPHAD schemes are distinct: there really isn’t kinetic info contained in MP’s phase diagrams, and the alloy we data we have is primarily useful for getting stability information about polymorphs. Also MP’s phase diagrams are at T=0, and thus don’t include entropic effects

Take a look at our documentation for relevant background

Either way, there are a couple of routes you could take. If you need a “handful” of phase diagrams, you could use the get_phase_diagram_by_chemsys functionality of the API:

from mp_api.client import MPRester

with MPRester("your_api_key_here") as mpr:
    pd = mpr.materials.thermo.get_phase_diagram_from_chemsys('Al-Cu',thermo_type='GGA_GGA+U_R2SCAN')

The chemsys should be a dash-separated list of elements.

For larger sets of phase diagrams, it’s best to download the thermo docs directly and build phase diagrams from pymatgen

1 Like
3

Thank you very much for this thorough answer. I had gathered about as much from the help pages, but it was worth asking.

The instructions for doing batch computations are very helpful, and I have colleagues who can implement them way more quickly than I can. This provides a path forward.

Thanks again.