Heat Capacity of C15 (1.0401)

[ChRen95]

Hi Everybody,
So I have a quite "complex" example.
I want to calculate the specific heat capacity for the low-carbon steel C15.
Since I only have the composition in wt%, I use the built in function get_mole_fractions to convert to molar fractions.

My Error resolve is that when I calculate the equilibrium, the specific-heat-capacity is an array of 0s.

I attached the used Database as txt, you just have to convert to the file type.
mc_fe_v2.059.pycalphad.txt

import pycalphad.variables as v
import scipy.interpolate as interpolate

from pycalphad import Database
from pycalphad import equilibrium


database = Database('mc_fe_v2.059.pycalphad.tdb')
chemical_composition={
        "C": 0.16,
        "Si": 0.16,
        "Mn": 0.69,
        "Cr": 0.12,
        "Ni": 0.09,
        "Cu": 0.17,
        "P": 0.002,
        "S": 0.0065,
        "Fe": 98.43
    }

mass_fracs = {
    v.W('C'): chemical_composition['C'],
    v.W('CU'): chemical_composition['Cu'],
    v.W('SI'): chemical_composition['Si'],
    v.W('MN'): chemical_composition['Mn'],
    v.W('CR'): chemical_composition['Cr'],
    v.W('NI'): chemical_composition['Ni'],
    v.W('P'): chemical_composition['P'],
    v.W('S'): chemical_composition['S'],
}
mole_fracs = v.get_mole_fractions(mass_fractions=mass_fracs, dependent_species=v.Species('FE'), pure_element_mass_dict=database)


start_temperature_kelvin = 298.15 + 273.15
end_temperature_kelvin = 1200 + 273.15
number_of_moles = 1
atmospheric_pressure = 101325

conditions = {
    v.X('C'): mole_fracs[v.MoleFraction(v.Species('C'))],
    v.X('CU'): mole_fracs[v.MoleFraction(v.Species('CU'))],
    v.X('SI'): mole_fracs[v.MoleFraction(v.Species('SI'))],
    v.X('MN'): mole_fracs[v.MoleFraction(v.Species('MN'))],
    v.X('CR'): mole_fracs[v.MoleFraction(v.Species('CR'))],
    v.X('NI'): mole_fracs[v.MoleFraction(v.Species('NI'))],
    v.X('P'): mole_fracs[v.MoleFraction(v.Species('P'))],
    v.X('S'): mole_fracs[v.MoleFraction(v.Species('S'))],
    v.N: number_of_moles,
    v.P: atmospheric_pressure,
    v.T: (start_temperature_kelvin, end_temperature_kelvin, 10)  # temperature (start, stop, step)
}
phases = ['LIQUID', 'FCC_A1', 'BCC_A2', 'CEMENTITE']
composition = ['FE', 'C', 'CU', 'SI', 'MN', 'CR', 'NI', 'P', 'S', 'VA']
eq = equilibrium(database, composition, phases, conditions, output=['heat_capacity'])
specific_heat_capacity = np.squeeze(eq['heat_capacity'].values()

temperature = eq['T'].values
specific_heat_capacity

Maybe I just missed something but I checked the code like 25 times and I can't find the error.

[ChRen95]

Okay, never mind I forgot to convert weight % to weight fractions...