Module “entities”¶
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class
tc_python.entities.CompositionSet(phase_name: str)¶ Bases:
objectUsed by the method
tc_python.system.SystemBuilder.with_new_composition_set()to enter two or more composition sets for a phase.- Parameters
phase_name – The name of the phase for which a new composition set is required
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set_major_constituents_for_sublattice(sublattice_index: int, major_constituents: List[str])¶ Specify the new major constituent(s) for the sublattice.
Default: If not specified, a default is automatically chosen based on the specified composition set.
Note
This is useful in order to make calculations converge faster and more easily (because it may simplify giving start values when calculating the equilibrium as those phases with miscibility gaps should have different major constituents for each composition set). The databases often set major constituents for several phases automatically when the data is retrieved.
- Parameters
sublattice_index – Index of the sublattice to set the major constituents for (starting with 1)
major_constituents – Optional list of the major constituents, which must be selected from the phase constitution of the current system.
- Returns
This
CompositionSetobject
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class
tc_python.entities.Element(element)¶ Bases:
objectRepresents an element, making detailed information about the element accessible.
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get_enthalpy() → float¶ Returns the enthalpy of the element at 298 K, part of the stable element reference state (SER).
- Returns
The enthalpy [J]
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get_entropy_diff_0_to_298k() → float¶ Returns the entropy difference 0 - 298 K of the element, part of the stable element reference state (SER).
- Returns
The entropy difference 0 - 298 K [J/K]
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get_molar_mass() → float¶ Returns the molar mass of the element.
- Returns
The molar mass [g/mol]
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get_name() → str¶ Returns the name of the element.
- Returns
The element name
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get_stable_element_reference() → str¶ Returns the stable element reference (i.e. the stable phase at 298.15 K and 1 bar, reference for all element thermodynamic data).
- Returns
The name of the stable element reference
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is_interstitial() → bool¶ Returns if the element is interstitial.
Note
In the diffusion simulations (DICTRA), the assumption that the volume is carried by the substitutional elements only is applied. The interstitial elements are assumed to have zero molar volumes.
- Returns
If the element is interstitial
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is_special() → bool¶ Returns if the element is special (i.e. vacancies (VA) and electrons (denoted either as /- in gaseous, liquid or solid phases, or ZE in an aqueous solution phase)).
- Returns
If the element is special
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is_valid() → bool¶ Returns if the element is valid. Non-valid elements are represented by an empty name.
- Returns
If the element is valid
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class
tc_python.entities.Phase(phase)¶ Bases:
objectRepresents a phase, making detailed information about the phase accessible.
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get_name() → str¶ Returns the name of the phase.
- Returns
The phase name
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get_species() → Set[tc_python.entities.Species]¶ Returns the species of the phase.
- Returns
A set containing the species
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get_species_for_composition_profile() → Set[tc_python.entities.Species]¶ Returns all species that need to be defined in a composition profile of the phase for diffusion simulations - except for one species that needs to be the dependent species.
Note
In a composition profile of a phase for diffusion simulations it is necessary to specify all non-stoichiometric and non-special species. In case of a DILUTE diffusion model, the database enforces the choice of a certain dependent species.
- Returns
Set with the species
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get_sublattices() → List[tc_python.entities.Sublattice]¶ Returns the sublattices of the phase in a well-defined contiguous order.
- Returns
A list containing the
Sublatticeobjects
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get_type() → tc_python.entities.PhaseType¶ Returns the type of the phase (liquid, ionic liquid, solid, gas).
- Returns
The type of a phase
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has_diffusion_data() → bool¶ Returns if diffusion data exists for the phase.
- Returns
If diffusion data exists for the phase
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has_molar_volume_data() → bool¶ Returns if molar volume data exists for the phase.
- Returns
If molar volume data exists for the phase
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is_dilute_diffusion_model() → bool¶ Returns if diffusion is described using the DILUTE model for the phase. This will always return False if no diffusion data is available.
- Returns
If the DILUTE model is used
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is_gas() → bool¶ Returns if the phase is a gas phase.
- Returns
If the phase is a gas phase
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is_ionic_liquid() → bool¶ Returns if the phase is an ionic liquid phase.
- Returns
If the phase is an ionic liquid phase
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is_liquid() → bool¶ Returns if the phase is a liquid or ionic liquid phase.
- Returns
If the phase is a liquid phase
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is_solid() → bool¶ Returns if the phase is a solid phase.
- Returns
If the phase is a solid phase
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class
tc_python.entities.PhaseType(value)¶ Bases:
enum.EnumThe type of a phase.
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GAS= 0¶ Gas phase.
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IONIC_LIQUID= 2¶ Ionic liquid phase.
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LIQUID= 1¶ Liquid phase.
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SOLID= 3¶ Solid phase.
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class
tc_python.entities.Species(species)¶ Bases:
objectRepresents a species, making detailed information about the species accessible.
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get_all_elements() → List[Tuple[tc_python.entities.Element, float]]¶ Returns all the elements that the species is composed of.
- Returns
List of all elements of the species and their stoichiometry
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get_charge() → int¶ Returns the charge of the species.
- Returns
The charge of the species
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get_name() → str¶ Returns the name of the species.
- Returns
The species name
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is_element() → bool¶ Returns if the species actually represents an element.
- Returns
If the species represents an element
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is_interstitial() → bool¶ Returns if the species is interstitial.
Note
In the diffusion simulations (DICTRA), the assumption that the volume is carried by the substitutional elements only is applied. The interstitial elements are assumed to have zero molar volumes.
- Returns
If the species is interstitial
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is_special() → bool¶ Returns if the species is special (i.e. vacancies (VA) and electrons (denoted either as /- in gaseous, liquid or solid phases, or ZE in an aqueous solution phase)).
- Returns
If the species is special
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is_valid() → bool¶ Returns if the species is valid. Non-valid species are represented by an empty name.
- Returns
If the species is valid
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to_element() → tc_python.entities.Element¶ Returns the Element representation of the species - if the species actually represents an element.
- Returns
The Element object
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class
tc_python.entities.Sublattice(sublattice)¶ Bases:
objectRepresents a sublattice of a phase.
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get_constituents() → Set[tc_python.entities.Species]¶ Returns the constituents of the sublattice.
- Returns
A set containing the constituents
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get_nr_of_sites() → float¶ Returns the number of sites in the sublattice.
- Returns
A float number
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