constants

Constants.

constants.R = 8.314

Ideal gas constant in J K-1 mol-1.

Type:

float

constants.EV = 1.602e-19

Electronvolt in J/eV.

Type:

float

constants.NA = 6.022e+23

Avogadro number in mol-1.

Type:

float

constants.KB = 8.617e-05

Boltzmann constant in eV/K.

Type:

float

constants.GV0 = np.float64(18633.37978773849)

Energy of vacancy end-member in J/mol.

Type:

float

constants.factory_default_parameters = {'Fourier_number': 0.4, 'common_ratio': 1.02, 'geometry': 'planar', 'grid': 'linear', 'min_atom_fraction': 1e-09, 'min_number_time_steps': 20, 'num_out': 2, 'number_space_steps': 51, 'partial_molar_volume': 1e-05, 'stencil': 'A', 'vacancy_db': 'standard', 'vacancy_formation_energy': [2, 0.0003], 'volume_db': 'standard'}

Factory default parameters.

‘min_atom_fraction’str

Minimum atom fraction accepted in initial profiles and boundary conditions.

‘min_number_time_steps’int

Minimum number of time steps.

‘num_out’int

Number of saved time steps (see Simulation conditions).

‘grid’: str

Type of space grid (see Initial space grid).

‘number_space_steps’int

Number of space steps (nz in input file, see Initial space grid).

‘common_ratio’float

Common ratio for geometric grid (q in input file, see Initial space grid).

‘Fourier_number’float

Fourier number (see Time step).

‘geometry’str

Domain geometry (see Domain geometry).

‘stencil’str

Space discretization stencil (see Stencil).

‘volume_db’str

Partial molar volume database.

‘partial_molar_volume’float

Partial molar volume in m3/mol.

‘vacancy_db’str

Vacancy formation energy database.

‘vacancy_formation_energy’list of floats

Vacancy formation energy, GfV = HfV - T*SfV with [HfV, SfV] in [eV, eV/K]

Type:

dict