surfinpy.wulff¶
The module required for the generation of wulff plots. An explanation of theory can be found here <theory.html>
- surfinpy.wulff.calculate_surface_energy(stoich, data, SE, adsorbant, thermochem, T, P, coverage=None)[source]¶
Calculate the surface energy at a specific temperature and pressure.
- Parameters
stoich (
surfinpy.data.ReferenceDataSet
) – information about the stoichiometric surfacedata (
list
) – list of dictionaries containing information on the “adsorbed” surfacesSE (
float
) – surface energy of the stoichiomteric surfaceadsorbant (
float
) – dft energy of adsorbing speciescoverage (
array_like
) – Numpy array containing the different coverages of adsorbant.thermochem (
array_like
) – Numpy array containing thermochemcial data downloaded from NIST_JANAF for the adsorbing species.T (
float
) – Temperature to calculate surface energyP (
float
) – Pressure to calculate the surface energycoverage – Coverage of adsorbed specied on the surface.
- Returns
SEs – surface energies for each surface at T/P
- Return type
array_like
- surfinpy.wulff.temperature_correction(T, thermochem, adsorbant)[source]¶
Make the energy of the adsorbing species a temperature dependent term by scaling it with experimental data.
- Parameters
T (
int
) – Temperature to scale the energy tothermochem (
array_like
) – nist_janaf tableadsorbant (
float
) – DFT energy of adsorbant
- Returns
adsorbant – Scaled energy of adsorbant
- Return type
float