FactSage compound database parametrization

The calculated thermodynamic properties for each EOS selected are used to fit the models for heat capacity, thermal expansion, bulk modulus and its pressure derivative. The resulting parameters can be used in FactSage as a compound database.

Example

>>> from debyetools.fs_compound_db import fit_FS
>>>
>>> T_from = 298.15
>>> T_to = 1000
>>> FS_db_params = fit_FS(tprops_dict, T_from, T_to)
>>> print(FS_db_params)
[ 1.11898466e+02 -8.11995443e-02  7.22119591e+05  4.29282477e-05
 -1.31482568e+03  1.00000000e+00]

Source code

debyetools.fs_compound_db.fit_FS(tprops: dict, T_from: float, T_to: float) → dict[source]

Procedure for the fitting of FS compound database parametes to thermodynamic properties.

Parameters

tprops (dict) – Dictionary with the thermodynamic properties.
T_from (float) – Initial temperature.
T_to (float) – Final temperature.

Returns

Dictionary with the optimal parameters.

Return type

dict