Interface Reactions

This notebook shows how to

Written using:

We use the Materials Project API to obtain energies of compounds.

First, set the values of the two reactants. Optionally, simulate the case where the reaction system is in contact with an elemental reservoir.

Because the methodology here is to generate a pseudo-binary phase stability diagram of two reactants as a function of mixing ratio, the addition of an elemental reservoir implies construction of a so-called grand potential phase diagram.

Now, compile the critical reaction information:

From here, you can plot reaction energy versus mixing ratio as below. Note that the mixing ratio is between the normalized compositions of the reactants.

You can also obtain the mixing ratio between the original compositions, i.e. mol fraction of the first reactant.

Note that the reaction equations are Reaction objects suitable for structured analysis:

The critical reaction information from REST API should be the same as in the previous table: