Module “precipitation”

class tc_python.precipitation.FixedGrainSize(grain_radius: float = 0.0001)

Bases: GrainGrowthModel

set_grain_aspect_ratio(grain_aspect_ratio: float = 1.0)

Enter a numerical value. Default: 1.0.

Parameters

grain_aspect_ratio – The grain aspect ratio [-]

class tc_python.precipitation.GrainGrowth(grain_size_distribution: GrainSizeDistribution)

Bases: GrainGrowthModel

disable_zener_pinning()

Disable Zener pinning to ignore the particle pinning effect on the grain growth. Zener pinning is by default disabled when no grain size distribution is defined, i.e. a single constant grain size is used. The setting is by default enabled when a grain size distribution is defined.

Returns

This GrainSizeDistribution object

enable_zener_pinning()

Enable Zener pinning to simulate the particle pinning effect on the grain growth. The setting is by default enabled when a grain size distribution is defined.

Returns

This GrainSizeDistribution object

set_grain_boundary_energy(energy: float = 0.5)

Set the energy of the grain bounday.

Parameters

energy – The grain boundary energy [J/m2]

Returns

This GrainSizeDistribution object

set_grain_boundary_mobility_activation_energy(activation_energy: float = 242000.0)

Set the grain boundary mobility activation energy where the mobility is defined by an Arrhenius type of equation.

Parameters

activation_energy – The mobility activation energy [J/mol]

Returns

This GrainSizeDistribution object

set_grain_boundary_mobility_pre_factor(pre_factor: float = 0.004)

Set the grain boundary mobility prefactor where the mobility is defined by an Arrhenius type of equation.

Parameters

pre_factor – The grain boundary mobility pre factor [m^4/(J s)]

Returns

This GrainSizeDistribution object

class tc_python.precipitation.GrainGrowthModel

Bases: object

Factory class providing objects representing a grain growth model.

classmethod fixed_grain_size(grain_radius: float = 0.0001)

Fixed grain radius size. Default: 1.0E-4 m

Parameters

grain_radius – The grain radius / size [m]

classmethod grain_growth(grain_size_distribution: GrainSizeDistribution)

Sets the initial grain size distribution for the matrix. Default: If the initial grain size distribution is not explicitly provided, a constant average grains size will be used and no grain growth evaluated during the simulation.

Tip

Use this option if you want to study the further evolution of an existing microstructure.

Parameters

grain_size_distribution – grain size distribution

class tc_python.precipitation.GrainSizeDistribution

Bases: object

Represents the grain size distribution at a certain time.

add_radius_and_number_density(radius: float, number_density: float)

Adds a radius and number density pair to the grain size distribution.

Parameters
  • radius – The radius [m]

  • number_density – The number of grains per unit volume per unit length [m^-4]

Returns

This GrainSizeDistribution object

class tc_python.precipitation.GrowthRateModel(value)

Bases: Enum

Choice of the used growth rate model for a precipitate.

The most efficient model is the Simplified model, which is the default and applicable to most alloy systems under the assumption that either the supersaturation is small, or the alloying elements have comparable diffusivity. If all alloying elements are substitutional but they have remarkable diffusivity difference, e.g. in Al-Zr system, or if the diffusivity is strongly composition-dependent, the General model is preferred. If the supersaturation is high, and meanwhile there are fast-diffusing interstitial elements such as C, the Advanced model is more appropriate to capture the NPLE mechanism.

ADVANCED = 3

The advanced model has been proposed by Chen, Jeppsson, and Ågren (CJA) (2008) and calculates the velocity of a moving phase interface in multicomponent systems by identifying the operating tie-line from the solution of the flux-balance equations. This model can treat both high supersaturation and cross-diffusion rigorously. Spontaneous transitions between different modes (LE and NPLE) of phase transformation can be captured without any ad-hoc treatment.

Note

Since it is not always possible to solve the flux-balance equations and it takes time, usage of a less rigorous but simple and efficient model is preferred if possible.

GENERAL = 5

The general model is based on the Morral-Purdy model, which follows the same quasi-steady state approximation as the Simplified model, but improves it by taking the cross-diffusion into account.

NPLE = 11

The Non-Partitioning Local Equilibrium (NPLE) growth rate model is only available for alloy systems where Fe is the major element and at least one interstitial element partitions into the precipitate phase. This model is specifically designed to deal with the fast diffusion of interstitial elements (C, N, etc.) in Fe alloys. Based on the Simplified growth model, it still holds a local equilibrium condition at the migrating interface. It chooses a tie-line under NPLE condition so that the u-fractions of all substitutional elements and minor interstitial elements in the precipitate phase are the same as those in the far-field matrix phase (i.e. the overall instantaneous matrix composition).

PARA_EQ = 10

The para-equilibrium model is only available for alloy systems where Fe is the major element and C is the only interstitial element, which also partitions into the precipitate phase. The interstitial elements, e.g. C, N, etc., usually have remarkably faster diffusion rate than the substitutional elements. Meanwhile, they are assumed to have negligible volume contribution, and as a result the composition variables are replaced by u-fractions when interstitial elements are included in the system. This model is specifically designed to address the fast diffusion of C in Fe alloys. Based on the Simplified growth rate model it holds a para-equilibrium condition at the migrating interface. Contrary to the regular ortho-equilibrium condition state that assumes that all alloying elements are in equilibrium at the interface, the para-equilibrium assumes only equilibrium for C. The substitutional elements are immobile and thus have the same compositions (u-fractions) across the interface.

PE_AUTOMATIC = 12

The PE Automatic model enables the smooth transition from Paraequilibrium growth rate model to Simplified growth rate model. The rate of transition process is dependent on the relative differences in diffusion between C and substitutional elements, as well as the differences in driving force between paraequilibrium and ortho-equilibrium.

SIMPLIFIED = 2

The simplified model is based on the advanced model but avoids the difficulty of finding the operating tie-line and uses instead the tie-line across the bulk composition. This is the default growth rate model.

class tc_python.precipitation.MatrixPhase(matrix_phase_name: str)

Bases: object

The matrix phase in a precipitation calculation

add_precipitate_phase(precipitate_phase: PrecipitatePhase)

Adds a precipitate phase.

Parameters

precipitate_phase – The precipitate phase

set_dislocation_density(dislocation_density: float = 5000000000000.0)

Enter a numerical value. Default: 5.0E12 m^-2.

Parameters

dislocation_density – The dislocation density [m^-2]

set_mobility_enhancement_activation_energy(mobility_enhancement_activation_energy: float = 0.0)

A value that adds to the activation energy of mobility data from the database. Default: 0.0 J/mol

Parameters

mobility_enhancement_activation_energy – The value that adds to the activation energy of mobility data from the database [J/mol].

set_mobility_enhancement_prefactor(mobility_enhancement_prefactor: float = 1.0)

A parameter that multiplies to the mobility data from database. Default: 1.0

Parameters

mobility_enhancement_prefactor – The mobility enhancement factor [-]

set_molar_volume(volume: float)

Sets the molar volume of the phase.

Default: If not set, the molar volume is taken from the thermodynamic database (or set to 7.0e-6 m^3/mol if the database contains no molar volume information).

Parameters

volume – The molar volume [m^3/mol]

with_elastic_properties_cubic(c11: float, c12: float, c44: float)

Sets the elastic properties to “cubic” and specifies the elastic stiffness tensor components. Default: if not chosen, the default is DISREGARD

Parameters
  • c11 – The stiffness tensor component c11 [GPa]

  • c12 – The stiffness tensor component c12 [GPa]

  • c44 – The stiffness tensor component c44 [GPa]

with_elastic_properties_disregard()

Set to disregard to ignore the elastic properties. Default: This is the default option

with_elastic_properties_isotropic(shear_modulus: float, poisson_ratio: float)

Sets elastic properties to isotropic. Default: if not chosen, the default is DISREGARD

Parameters
  • shear_modulus – The shear modulus [GPa]

  • poisson_ratio – The Poisson’s ratio [-]

with_grain_growth_model(grain_growth_model: GrainGrowthModel)

Sets the model for grain growth. Either fixed size or with a starting distribution

Default: Fixed grain radius size 1.0E-4 m

Parameters

grain_growth_model – the grain growth model

class tc_python.precipitation.NumericalParameters

Bases: object

Numerical parameters

set_max_overall_volume_change(max_overall_volume_change: float = 0.001)

This defines the maximum absolute (not ratio) change of the volume fraction allowed during one time step. Default: 0.001

Parameters

max_overall_volume_change – The maximum absolute (not ratio) change of the volume fraction allowed during one time step [-]

set_max_radius_points_per_magnitude(max_radius_points_per_magnitude: float = 200.0)

Sets the maximum number of grid points over one order of magnitude in radius. Default: 200.0

Parameters

max_radius_points_per_magnitude – The maximum number of grid points over one order of magnitude in radius [-]

set_max_rel_change_critical_radius(max_rel_change_critical_radius: float = 0.1)

Used to place a constraint on how fast the critical radium can vary, and thus put a limit on time step. Default: 0.1

Parameters

max_rel_change_critical_radius – The maximum relative change of the critical radius [-]

set_max_rel_change_nucleation_rate_log(max_rel_change_nucleation_rate_log: float = 0.5)

This parameter ensures accuracy for the evolution of effective nucleation rate. Default: 0.5

Parameters

max_rel_change_nucleation_rate_log – The maximum logarithmic relative change of the nucleation rate [-]

set_max_rel_radius_change(max_rel_radius_change: float = 0.01)

The maximum value allowed for relative radius change in one time step. Default: 0.01

Parameters

max_rel_radius_change – The maximum relative radius change in one time step [-]

set_max_rel_solute_composition_change(max_rel_solute_composition_change: float = 0.01)

Set a limit on the time step by controlling solute depletion or saturation, especially at isothermal stage. Default: 0.01

Parameters

max_rel_solute_composition_change – The limit for the relative solute composition change [-]

set_max_time_step(max_time_step: float = 0.1)

The maximum time step allowed for time integration as fraction of the simulation time. Default: 0.1

Parameters

max_time_step – The maximum time step as fraction of the simulation time [-]

set_max_time_step_during_heating(max_time_step_during_heating: float = 1.0)

The upper limit of the time step that has been enforced in the heating stages. Default: 1.0 s

Parameters

max_time_step_during_heating – The maximum time step during heating [s]

set_max_volume_fraction_dissolve_time_step(max_volume_fraction_dissolve_time_step: float = 0.01)

Sets the maximum volume fraction of subcritical particles allowed to dissolve in one time step. Default: 0.01

Parameters

max_volume_fraction_dissolve_time_step – The maximum volume fraction of subcritical particles allowed to dissolve in one time step [-]

set_min_radius_nucleus_as_particle(min_radius_nucleus_as_particle: float = 5e-10)

The cut-off lower limit of precipitate radius. Default: 5.0E-10 m

Parameters

min_radius_nucleus_as_particle – The minimum radius of a nucleus to be considered as a particle [m]

set_min_radius_points_per_magnitude(min_radius_points_per_magnitude: float = 100.0)

Sets the minimum number of grid points over one order of magnitude in radius. Default: 100.0

Parameters

min_radius_points_per_magnitude – The minimum number of grid points over one order of magnitude in radius [-]

set_radius_points_per_magnitude(radius_points_per_magnitude: float = 150.0)

Sets the number of grid points over one order of magnitude in radius. Default: 150.0

Parameters

radius_points_per_magnitude – The number of grid points over one order of magnitude in radius [-]

set_rel_radius_change_class_collision(rel_radius_change_class_collision: float = 0.5)

Sets the relative radius change for avoiding class collision. Default: 0.5

Parameters

rel_radius_change_class_collision – The relative radius change for avoiding class collision [-]

class tc_python.precipitation.ParticleSizeDistribution

Bases: object

Represents the state of a microstructure evolution at a certain time including its particle size distribution, composition and overall phase fraction.

add_radius_and_number_density(radius: float, number_density: float)

Adds a radius and number density pair to the particle size distribution.

Parameters
  • radius – The radius [m]

  • number_density – The number of particles per unit volume per unit length [m^-4]

Returns

This ParticleSizeDistribution object

set_initial_composition(element_name: str, composition_value: float)

Sets the initial precipitate composition.

Parameters
  • element_name – The name of the element

  • composition_value – The composition value [composition unit defined for the calculation]

Returns

This ParticleSizeDistribution object

set_volume_fraction_of_phase_type(volume_fraction_of_phase_type_enum: VolumeFractionOfPhaseType)

Sets the type of the phase fraction or percentage. Default: By default volume fraction is used.

Parameters

volume_fraction_of_phase_type_enum – Specifies if volume percent or fraction is used

Returns

This ParticleSizeDistribution object

set_volume_fraction_of_phase_value(value: float)

Sets the overall volume fraction of the phase (unit based on the setting of set_volume_fraction_of_phase_type()).

Parameters

value – The volume fraction 0.0 - 1.0 or percent value 0 - 100

Returns

This ParticleSizeDistribution object

class tc_python.precipitation.PrecipitateElasticProperties

Bases: object

Represents the elastic transformation strain of a certain precipitate class.

Note

This class is only relevant if the option TransformationStrainCalculationOption.USER_DEFINED has been chosen using PrecipitatePhase.set_transformation_strain_calculation_option(). The elastic strain can only be considered for non-spherical precipitates.

set_e11(e11: float)

Sets the elastic strain tensor component e11. Default: 0.0

Parameters

e11 – The elastic strain tensor component e11

Returns

This PrecipitateElasticProperties object

set_e12(e12: float)

Sets the strain tensor component e12. Default: 0.0

Parameters

e12 – The elastic strain tensor component e12

Returns

This PrecipitateElasticProperties object

set_e13(e13: float)

Sets the elastic strain tensor component e13. Default: 0.0

Parameters

e13 – The elastic strain tensor component e13

Returns

This PrecipitateElasticProperties object

set_e22(e22: float)

Sets the elastic strain tensor component e22. Default: 0.0

Parameters

e22 – The elastic strain tensor component e22

Returns

This PrecipitateElasticProperties object

set_e23(e23: float)

Sets the elastic strain tensor component e23. Default: 0.0

Parameters

e23 – The elastic strain tensor component e23

Returns

This PrecipitateElasticProperties object

set_e33(e33: float)

Sets the elastic strain tensor component e33. Default: 0.0

Parameters

e33 – The elastic strain tensor component e33

Returns

This PrecipitateElasticProperties object

class tc_python.precipitation.PrecipitateMorphology(value)

Bases: Enum

Available precipitate morphologies.

CUBOID = 3

Cuboidal precipitates, only available for bulk nucleation.

NEEDLE = 1

Needle-like precipitates, only available for bulk nucleation.

PLATE = 2

Plate-like precipitates, only available for bulk nucleation.

SPHERE = 0

Spherical precipitates, this is the default morphology.

class tc_python.precipitation.PrecipitatePhase(precipitate_phase_name: str)

Bases: object

Represents a certain precipitate class (i.e. a group of precipitates with the same phase and settings).

disable_calculate_aspect_ratio_from_elastic_energy()

Disables the automatic calculation of the aspect ratio from the elastic energy of the phase.

Returns

This PrecipitatePhase object

Note

If you use this method, you are required to set the aspect ratio explicitly using the method set_aspect_ratio_value().

Default: This is the default setting (with an aspect ratio of 1.0).

disable_driving_force_approximation()

Disables driving force approximation for this precipitate class. Default: Driving force approximation is disabled.

Returns

This PrecipitatePhase object

enable_calculate_aspect_ratio_from_elastic_energy()

Enables the automatic calculation of the aspect ratio from the elastic energy of the phase. Default: The aspect ratio is set to a value of 1.0.

Returns

This PrecipitatePhase object

enable_driving_force_approximation()

Enables driving force approximation for this precipitate class. This approximation is often required when simulating precipitation of multiple particles that use the same phase description. E.g. simultaneous precipitation of a Metal-Carbide(MC) and Metal-Nitride(MN) if configured as different composition sets of the same phase FCC_A1. Default: Driving force approximation is disabled.

Returns

This PrecipitatePhase object

Tip

Use this if simulations with several compositions sets of the same phase cause problems.

set_alias(alias: str)

Sets an alias string that can later be used to get values from a calculated result. Typically used when having the same phase for several precipitates, but with different nucleation sites. For example two precipitates of the phase M7C3 with nucleation sites in ‘Bulk’ and at ‘Dislocations’. The alias can be used instead of the phase name when retrieving simulated results.

Parameters

alias – The alias string for this class of precipitates

Returns

This PrecipitatePhase object

Note

Typically used when having using the same precipitate phase, but with different settings in the same calculation.

set_aspect_ratio_value(aspect_ratio_value: float)

Sets the aspect ratio of the phase. Default: An aspect ratio of 1.0.

Parameters

aspect_ratio_value – The aspect ratio value

Returns

This PrecipitatePhase object

Note

Only relevant if disable_calculate_aspect_ratio_from_elastic_energy() is used (which is the default).

set_gibbs_energy_addition(gibbs_energy_addition: float)

Sets a Gibbs energy addition to the Gibbs energy of the phase. Default: 0,0 J/mol

Parameters

gibbs_energy_addition – The Gibbs energy addition [J/mol]

Returns

This PrecipitatePhase object

set_interfacial_energy(interfacial_energy: float)

Sets the interfacial energy. Default: If the interfacial energy is not set, it is automatically calculated using a broken-bond model.

Parameters

interfacial_energy – The interfacial energy [J/m^2]

Returns

This PrecipitatePhase object

Note

The calculation of the interfacial energy using a broken-bond model is based on the assumption of an interface between a bcc- and a fcc-crystal structure with (110) and (111) lattice planes regardless of the actual phases.

set_interfacial_energy_estimation_prefactor(interfacial_energy_estimation_prefactor: float)

Sets the interfacial energy prefactor. Default: Prefactor of 1.0 (only relevant if the interfacial energy is automatically calculated).

Parameters

interfacial_energy_estimation_prefactor – The prefactor for the calculated interfacial energy

Returns

This PrecipitatePhase object

Note

The interfacial energy prefactor is an amplification factor for the automatically calculated interfacial energy. Example: interfacial_energy_estimation_prefactor = 2.5 => 2.5 * calculated interfacial energy

set_molar_volume(volume: float)

Sets the molar volume of the precipitate phase. Default: The molar volume obtained from the database. If no molar volume information is present in the database, a value of 7.0e-6 m^3/mol is used.

Parameters

volume – The molar volume [m^3/mol]

Returns

This PrecipitatePhase object

set_nucleation_at_dislocations(number_density=-1)

Activates nucleation at dislocations for this class of precipitates. Calling the method overrides any other nucleation setting for this class of precipitates. Default: If not set, by default bulk nucleation is chosen.

Parameters

number_density – Number density of nucleation sites. If not set, the value is calculated based on the matrix settings (grain size, dislocation density) [m^-3].

Returns

This PrecipitatePhase object

set_nucleation_at_grain_boundaries(wetting_angle: float = 90.0, number_density: float = -1)

Activates nucleation at grain boundaries for this class of precipitates. Calling the method overrides any other nucleation setting for this class of precipitates. Default: If not set, by default bulk nucleation is chosen.

Parameters
  • wetting_angle – If not set, a default value of 90 degrees is used

  • number_density – Number density of nucleation sites. If not set, the value is calculated based on the matrix settings (grain size) [m^-3].

Returns

This PrecipitatePhase object

set_nucleation_at_grain_corners(wetting_angle: float = 90, number_density: float = -1)

Activates nucleation at grain corners for this class of precipitates. Calling the method overrides any other nucleation setting for this class of precipitates. Default: If not set, by default bulk nucleation is chosen.

Parameters
  • wetting_angle – If not set, a default value of 90 degrees is used]

  • number_density – Number density of nucleation sites. If not set, the value is calculated based on the matrix settings (grain size) [m^-3].

Returns

This PrecipitatePhase object

set_nucleation_at_grain_edges(wetting_angle=90, number_density=-1)

Activates nucleation at the grain edges for this class of precipitates. Calling the method overrides any other nucleation setting for this class of precipitates. Default: If not set, by default bulk nucleation is chosen.

Parameters
  • wetting_angle – If not set, a default value of 90 degrees is used

  • number_density – Number density of nucleation sites. If not set, the value is calculated based on the matrix settings (grain size) [m^-3].

Returns

This PrecipitatePhase object

set_nucleation_in_bulk(number_density: float = -1.0)

Activates nucleation in the bulk for this class of precipitates. Calling the method overrides any other nucleation setting for this class of precipitates. Default: This is the default setting (with an automatically calculated number density).

Parameters

number_density – Number density of nucleation sites. If not set, the value is calculated based on the matrix settings (molar volume) [m^-3]

Returns

This PrecipitatePhase object

set_phase_boundary_mobility(phase_boundary_mobility: float)

Sets the phase boundary mobility. Default: 10.0 m^4/(Js).

Parameters

phase_boundary_mobility – The phase boundary mobility [m^4/(Js)]

Returns

This PrecipitatePhase object

set_precipitate_morphology(precipitate_morphology_enum: PrecipitateMorphology)

Sets the precipitate morphology. Default: PrecipitateMorphology.SPHERE

Parameters

precipitate_morphology_enum – The precipitate morphology

Returns

This PrecipitatePhase object

set_transformation_strain_calculation_option(transformation_strain_calculation_option_enum: TransformationStrainCalculationOption)

Sets the transformation strain calculation option. Default: TransformationStrainCalculationOption.DISREGARD.

Parameters

transformation_strain_calculation_option_enum – The chosen option

Returns

This PrecipitatePhase object

with_elastic_properties(elastic_properties: PrecipitateElasticProperties)

Sets the elastic properties. Default: The elastic transformation strain is disregarded by default.

Parameters

elastic_properties – The elastic properties object

Returns

This PrecipitatePhase object

Note

This method has only an effect if the option TransformationStrainCalculationOption.USER_DEFINED is chosen using the method set_transformation_strain_calculation_option().

with_growth_rate_model(growth_rate_model_enum: GrowthRateModel)

Sets the growth rate model for the class of precipitates. Default: GrowthRateModel.SIMPLIFIED

Parameters

growth_rate_model_enum – The growth rate model

Returns

This PrecipitatePhase object

with_particle_size_distribution(particle_size_distribution: ParticleSizeDistribution)

Sets the initial particle size distribution for this class of precipitates. Default: If the initial particle size distribution is not explicitly provided, the simulation will start from a supersaturated matrix.

Parameters

particle_size_distribution – The initial particle size distribution object

Returns

This PrecipitatePhase object

Tip

Use this option if you want to study the further evolution of an existing microstructure.

class tc_python.precipitation.PrecipitationCCTCalculation(calculation)

Bases: AbstractCalculation

Configuration for a Continuous-Cooling-Time (CCT) precipitation calculation.

calculate(timeout_in_minutes: float = 0.0) PrecipitationCalculationTTTorCCTResult

Runs the CCT diagram calculation.

Parameters

timeout_in_minutes – Used to prevent the calculation from running longer than what is wanted, or from hanging. If the calculation runs longer than timeout_in_minutes, a UnrecoverableCalculationException will be thrown, the current TCPython-block will be unusable and a new TCPython block must be created for further calculations.

Returns

A PrecipitationCalculationTTTorCCTResult which later can be used to get specific values from the calculated result

get_system_data() SystemData

Returns the content of the database for the currently loaded system. This can be used to modify the parameters and functions and to change the current system by using with_system_modifications().

Note

Parameters can only be read from unencrypted (i.e. user) databases loaded as *.tdb-file.

Returns

The system data

set_composition(element_name: str, value: float)

Sets the composition of the elements. The unit for the composition can be changed using set_composition_unit(). Default: Mole percent (CompositionUnit.MOLE_PERCENT)

Parameters
  • element_name – The element

  • value – The composition (fraction or percent depending on the composition unit)

Returns

This PrecipitationCCTCalculation object

set_composition_unit(unit_enum: CompositionUnit)

Sets the composition unit. Default: Mole percent (CompositionUnit.MOLE_PERCENT).

Parameters

unit_enum – The new composition unit

Returns

This PrecipitationCCTCalculation object

set_cooling_rates(cooling_rates: List[float])

Sets all cooling rates for which the CCT diagram should be calculated.

Parameters

cooling_rates – A list of cooling rates [K/s]

Returns

This PrecipitationCCTCalculation object

set_max_temperature(max_temperature: float)

Sets maximum temperature of the CCT diagram.

Parameters

max_temperature – the maximum temperature [K]

Returns

This PrecipitationCCTCalculation object

set_min_temperature(min_temperature: float)

Sets the minimum temperature of the CCT diagram.

Parameters

min_temperature – the minimum temperature [K]

Returns

This PrecipitationCCTCalculation object

stop_at_volume_fraction_of_phase(stop_criterion_value: float)

Sets the stop criterion as a volume fraction of the phase. This setting is applied to all phases.

Parameters

stop_criterion_value – the volume fraction of the phase (a value between 0 and 1)

Returns

This PrecipitationCCTCalculation object

with_matrix_phase(matrix_phase: MatrixPhase)

Sets the matrix phase.

Parameters

matrix_phase – The matrix phase

Returns

This PrecipitationCCTCalculation object

with_numerical_parameters(numerical_parameters: NumericalParameters)

Sets the numerical parameters. If not specified, reasonable defaults are be used.

Parameters

numerical_parameters – The parameters

Returns

This PrecipitationCCTCalculation object

with_system_modifications(system_modifications: SystemModifications)

Updates the system of this calculator with the supplied system modification (containing new phase parameters and system functions).

Note

This is only possible if the system has been read from unencrypted (i.e. user) databases loaded as a *.tdb-file.

Parameters

system_modifications – The system modification to be performed

Returns

This PrecipitationCCTCalculation object

class tc_python.precipitation.PrecipitationCalculationResult(result)

Bases: AbstractResult

Result of a precipitation calculation. This can be used to query for specific values.

save_to_disk(path: str)

Saves the result to disc. Note that a result is a folder, containing potentially many files. The result can later be loaded with load_result_from_disk()

Parameters

path – the path to the folder you want the result to be saved in. It can be relative or absolute.

Returns

this PrecipitationCalculationResult object

class tc_python.precipitation.PrecipitationCalculationSingleResult(result)

Bases: PrecipitationCalculationResult

Result of a isothermal or non-isothermal precipitation calculation. This can be used to query for specific values.

Search the Thermo-Calc help for definitions of the axis variables, e.g. search isothermal variables or non-isothermal variables.

get_aspect_ratio_distribution_for_particle_length_of(precipitate_id: str, time: float) [List[float], List[float]]

Returns the aspect ratio distribution of a precipitate in dependency of its mean particle length at a certain time.

Only available if the morphology is set to PrecipitateMorphology.NEEDLE or PrecipitateMorphology.PLATE.

Parameters
  • time – The time [s]

  • precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (mean particle length [m], aspect ratio)

get_aspect_ratio_distribution_for_radius_of(precipitate_id: str, time: float) [List[float], List[float]]

Returns the aspect ratio distribution of a precipitate in dependency of its mean radius at a certain time.

Only available if the morphology is set to PrecipitateMorphology.NEEDLE or PrecipitateMorphology.PLATE.

Parameters
  • time – The time [s]

  • precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (mean radius [m], aspect ratio)

get_critical_radius_of(precipitate_id: str) [List[float], List[float]]

Returns the critical radius of a precipitate in dependency of the time.

Parameters

precipitate_id – The id of a precipitate can either be phase name or alias

Returns

A tuple of two lists of floats (time [s], critical radius [m])

get_cubic_factor_distribution_for_particle_length_of(precipitate_id: str, time: float) [List[float], List[float]]

Returns the cubic factor distribution of a precipitate in dependency of its mean particle length at a certain time.

Only available if the morphology is set to PrecipitateMorphology.CUBOID.

Parameters
  • time – The time in seconds

  • precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (particle length [m], cubic factor)

get_cubic_factor_distribution_for_radius_of(precipitate_id: str, time: float) [List[float], List[float]]

Returns the cubic factor distribution of a precipitate in dependency of its mean radius at a certain time. Only available if the morphology is set to PrecipitateMorphology.CUBOID.

Parameters
  • time – The time [s]

  • precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (radius [m], cubic factor)

get_driving_force_of(precipitate_id: str) [List[float], List[float]]

Returns the (by R * T) normalized driving force of a precipitate in dependency of the time.

Parameters

precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (time [s], normalized driving force)

get_grain_critical_radius() [List[float], List[float]]

Returns the critical radius of grains in dependency of the time.

Returns

A tuple of two lists of floats (time [s], critical radius [m])

get_grain_mean_radius() [List[float], List[float]]

Returns the mean grain size of the matrix phase in dependency of the time.

Returns

A tuple of two lists of floats (time [s], mean radius [m])

get_grain_number_density() [List[float], List[float]]

Returns the grain number density in dependency of the time.

Returns

A tuple of two lists of floats (time [s], grain number density [m^-3])

get_grain_number_density_distribution_for_length(time: float) [List[float], List[float]]

Returns the number density distribution of grains in dependency of its mean particle length at a certain time.

Parameters

time – The time [s]

Returns

A tuple of two lists of floats (grain length[m], number of grains per unit volume per unit length [m^-4])

get_grain_number_density_distribution_for_radius(time: float) [List[float], List[float]]

Returns the number density distribution of a grains in dependency of its mean radius at a certain time.

Parameters

time – The time [s]

Returns

A tuple of two lists of floats (radius [m], number of grains per unit volume per unit length [m^-4])

get_grain_size_distribution(time: float) [List[float], List[float]]

Returns the size distribution of the matrix phase in dependency of its grain radius length at a certain time.

Parameters

time – The time [s]

Returns

A tuple of two lists of floats (grain radius[m], number density of grains[m^-3])

get_matrix_composition_in_mole_fraction_of(element_name: str) [List[float], List[float]]

Returns the matrix composition (as mole fractions) of a certain element in dependency of the time.

Parameters

element_name – The element

Returns

A tuple of two lists of floats (time [s], mole fraction)

get_matrix_composition_in_weight_fraction_of(element_name: str) [List[float], List[float]]

Returns the matrix composition (as weight fraction) of a certain element in dependency of the time.

Parameters

element_name – The element

Returns

A tuple of two lists of floats (time [s], weight fraction)

get_mean_aspect_ratio_of(precipitate_id: str) [List[float], List[float]]

Returns the mean aspect ratio of a precipitate in dependency of the time.

Only available if the morphology is set to PrecipitateMorphology.NEEDLE or PrecipitateMorphology.PLATE.

Parameters

precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (time [s], mean aspect ratio)

get_mean_cubic_factor_of(precipitate_id: str) [List[float], List[float]]

Returns the mean cubic factor of a precipitate in dependency of the time. Only available if the morphology is set to PrecipitateMorphology.CUBOID.

Parameters

precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (time [s], mean cubic factor)

get_mean_particle_length_of(precipitate_id: str) [List[float], List[float]]

Returns the mean particle length of a precipitate in dependency of the time.

Only available if the morphology is set to PrecipitateMorphology.NEEDLE or PrecipitateMorphology.PLATE.

Parameters

precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (time [s], mean particle length [m])

get_mean_radius_of(precipitate_id: str) [List[float], List[float]]

Returns the mean radius of a precipitate in dependency of the time.

Parameters

precipitate_id – The id of a precipitate can either be phase name or alias

Returns

A tuple of two lists of floats (time [s], mean radius [m])

get_normalized_grain_size_distribution(time: float) [List[float], List[float]]

Returns the normalized number density distribution of a grains at a certain time.

Parameters

time – The time [s]

Returns

A tuple of two lists of floats (Normalized size, Frequency)

get_normalized_number_density_distribution_of(precipitate_id: str, time: float) [List[float], List[float]]

Returns the normalized number density distribution of a precipitate at a certain time.

Parameters
  • time – The time [s]

  • precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (Normalized size, Frequency)

get_nucleation_rate_of(precipitate_id: str) [List[float], List[float]]

Returns the nucleation rate of a precipitate in dependency of the time.

Parameters

precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (time [s], nucleation rate [m^-3 s^-1)

get_number_density_distribution_for_particle_length_of(precipitate_id: str, time: float) [List[float], List[float]]

Returns the number density distribution of a precipitate in dependency of its mean particle length at a certain time.

Parameters
  • time – The time [s]

  • precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (particle length[m], number of particles per unit volume per unit length [m^-4])

get_number_density_distribution_for_radius_of(precipitate_id: str, time: float) [List[float], List[float]]

Returns the number density distribution of a precipitate in dependency of its mean radius at a certain time.

Parameters
  • time – The time [s]

  • precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (radius [m], number of particles per unit volume per unit length [m^-4])

get_number_density_of(precipitate_id: str) [List[float], List[float]]

Returns the particle number density of a precipitate in dependency of the time.

Parameters

precipitate_id – The id of a precipitate can either be phase name or alias

Returns

A tuple of two lists of floats (time [s], particle number density [m^-3])

get_precipitate_composition_in_mole_fraction_of(precipitate_id: str, element_name: str) [List[float], List[float]]

Returns the precipitate composition (as mole fractions) of a certain element in dependency of the time.

Parameters
  • precipitate_id – The id of a precipitate can either be phase name or alias

  • element_name – The element

Returns

A tuple of two lists of floats (time [s], mole fraction)

get_precipitate_composition_in_weight_fraction_of(precipitate_id: str, element_name: str) [List[float], List[float]]

Returns the precipitate composition (as weight fraction) of a certain element in dependency of the time.

Parameters
  • precipitate_id – The id of a precipitate can either be phase name or alias

  • element_name – The element

Returns

A tuple of two lists of floats (time [s], weight fraction)

get_size_distribution_for_particle_length_of(precipitate_id: str, time: float) [List[float], List[float]]

Returns the size distribution of a precipitate in dependency of its mean particle length at a certain time.

Parameters
  • time – The time [s]

  • precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (particle length[m], number of particles per unit volume per unit length [m^-4])

get_size_distribution_for_radius_of(precipitate_id: str, time: float) [List[float], List[float]]

Returns the size distribution of a precipitate in dependency of its mean radius at a certain time.

Parameters
  • time – The time [s]

  • precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (radius [m], number of particles per unit volume per unit length [m^-4])

get_volume_fraction_of(precipitate_id: str) [List[float], List[float]]

Returns the volume fraction of a precipitate in dependency of the time.

Parameters

precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (time [s], volume fraction)

class tc_python.precipitation.PrecipitationCalculationTTTorCCTResult(result)

Bases: PrecipitationCalculationResult

Result of a TTT or CCT precipitation calculation.

get_result_for_precipitate(precipitate_id: str) [List[float], List[float]]

Returns the calculated data of a TTT or CCT diagram for a certain precipitate.

Parameters

precipitate_id – The id of a precipitate can either be the phase name or an alias

Returns

A tuple of two lists of floats (time [s], temp [K])

class tc_python.precipitation.PrecipitationIsoThermalCalculation(calculation)

Bases: AbstractCalculation

Configuration for an isothermal precipitation calculation.

calculate(timeout_in_minutes: float = 0.0) PrecipitationCalculationSingleResult

Runs the isothermal precipitation calculation.

Parameters

timeout_in_minutes – Used to prevent the calculation from running longer than what is wanted, or from hanging. If the calculation runs longer than timeout_in_minutes, a UnrecoverableCalculationException will be thrown, the current TCPython-block will be unusable and a new TCPython block must be created for further calculations.

Returns

A PrecipitationCalculationSingleResult which later can be used to get specific values from the calculated result

get_system_data() SystemData

Returns the content of the database for the currently loaded system. This can be used to modify the parameters and functions and to change the current system by using with_system_modifications().

Note

Parameters can only be read from unencrypted (i.e. user) databases loaded as *.tdb-file.

Returns

The system data

set_composition(element_name: str, value: float)

Sets the composition of the elements. The unit for the composition can be changed using set_composition_unit(). Default: Mole percent (CompositionUnit.MOLE_PERCENT)

Parameters
  • element_name – The element

  • value – The composition (fraction or percent depending on the composition unit)

Returns

This PrecipitationIsoThermalCalculation object

set_composition_unit(unit_enum: CompositionUnit = CompositionUnit.MOLE_PERCENT)

Sets the composition unit. Default: Mole percent (CompositionUnit.MOLE_PERCENT).

Parameters

unit_enum – The new composition unit

Returns

This PrecipitationIsoThermalCalculation object

set_simulation_time(simulation_time: float)

Sets the simulation time.

Parameters

simulation_time – The simulation time [s]

Returns

This PrecipitationIsoThermalCalculation object

set_temperature(temperature: float)

Sets the temperature for the isothermal simulation.

Parameters

temperature – the temperature [K]

Returns

This PrecipitationIsoThermalCalculation object

with_matrix_phase(matrix_phase: MatrixPhase)

Sets the matrix phase.

Parameters

matrix_phase – The matrix phase

Returns

This PrecipitationIsoThermalCalculation object

with_numerical_parameters(numerical_parameters: NumericalParameters)

Sets the numerical parameters. If not specified, reasonable defaults are be used.

Parameters

numerical_parameters – The parameters

Returns

This PrecipitationIsoThermalCalculation object

with_system_modifications(system_modifications: SystemModifications)

Updates the system of this calculator with the supplied system modification (containing new phase parameters and system functions).

Note

This is only possible if the system has been read from unencrypted (i.e. user) databases loaded as a *.tdb-file.

Parameters

system_modifications – The system modification to be performed

Returns

This PrecipitationIsoThermalCalculation object

class tc_python.precipitation.PrecipitationNonIsoThermalCalculation(calculation)

Bases: AbstractCalculation

Configuration for a non-isothermal precipitation calculation.

calculate(timeout_in_minutes: float = 0.0) PrecipitationCalculationSingleResult

Runs the non-isothermal precipitation calculation.

Parameters

timeout_in_minutes – Used to prevent the calculation from running longer than what is wanted, or from hanging. If the calculation runs longer than timeout_in_minutes, a UnrecoverableCalculationException will be thrown, the current TCPython-block will be unusable and a new TCPython block must be created for further calculations.

Returns

A PrecipitationCalculationSingleResult which later can be used to get specific values from the calculated result

get_system_data() SystemData

Returns the content of the database for the currently loaded system. This can be used to modify the parameters and functions and to change the current system by using with_system_modifications().

Note

Parameters can only be read from unencrypted (i.e. user) databases loaded as *.tdb-file.

Returns

The system data

set_composition(element_name: str, value: float)

Sets the composition of the elements. The unit for the composition can be changed using set_composition_unit(). Default: Mole percent (CompositionUnit.MOLE_PERCENT)

Parameters
  • element_name – The element

  • value – The composition (fraction or percent depending on the composition unit)

Returns

This PrecipitationIsoThermalCalculation object

set_composition_unit(unit_enum: CompositionUnit)

Sets the composition unit. Default: Mole percent (CompositionUnit.MOLE_PERCENT).

Parameters

unit_enum – The new composition unit

Returns

This PrecipitationIsoThermalCalculation object

set_simulation_time(simulation_time: float)

Sets the simulation time.

Parameters

simulation_time – The simulation time [s]

Returns

This PrecipitationNonThermalCalculation object

with_matrix_phase(matrix_phase: MatrixPhase)

Sets the matrix phase.

Parameters

matrix_phase – The matrix phase

Returns

This PrecipitationIsoThermalCalculation object

with_numerical_parameters(numerical_parameters: NumericalParameters)

Sets the numerical parameters. If not specified, reasonable defaults are be used.

Parameters

numerical_parameters – The parameters

Returns

This PrecipitationIsoThermalCalculation object

with_system_modifications(system_modifications: SystemModifications)

Updates the system of this calculator with the supplied system modification (containing new phase parameters and system functions).

Note

This is only possible if the system has been read from unencrypted (i.e. user) databases loaded as a *.tdb-file.

Parameters

system_modifications – The system modification to be performed

Returns

This PrecipitationNonThermalCalculation object

with_temperature_profile(temperature_profile: TemperatureProfile)

Sets the temperature profile to use with this calculation.

Parameters

temperature_profile – the temperature profile object (specifying time / temperature points)

Returns

This PrecipitationNonThermalCalculation object

class tc_python.precipitation.PrecipitationTTTCalculation(calculation)

Bases: AbstractCalculation

Configuration for a TTT (Time-Temperature-Transformation) precipitation calculation.

calculate(timeout_in_minutes: float = 0.0) PrecipitationCalculationTTTorCCTResult

Runs the TTT diagram calculation.

Parameters

timeout_in_minutes – Used to prevent the calculation from running longer than what is wanted, or from hanging. If the calculation runs longer than timeout_in_minutes, a UnrecoverableCalculationException will be thrown, the current TCPython-block will be unusable and a new TCPython block must be created for further calculations.

Returns

A PrecipitationCalculationTTTorCCTResult which later can be used to get specific values from the calculated result.

get_system_data() SystemData

Returns the content of the database for the currently loaded system. This can be used to modify the parameters and functions and to change the current system by using with_system_modifications().

Note

Parameters can only be read from unencrypted (i.e. user) databases loaded as *.tdb-file.

Returns

The system data

set_composition(element_name: str, value: float)

Sets the composition of the elements. The unit for the composition can be changed using set_composition_unit(). Default: Mole percent (CompositionUnit.MOLE_PERCENT)

Parameters
  • element_name – The element

  • value – The composition (fraction or percent depending on the composition unit)

Returns

This PrecipitationTTTCalculation object

set_composition_unit(unit_enum: CompositionUnit)

Sets the composition unit. Default: Mole percent (CompositionUnit.MOLE_PERCENT).

Parameters

unit_enum – The new composition unit

Returns

This PrecipitationTTTCalculation object

set_max_annealing_time(max_annealing_time: float)

Sets the maximum annealing time, i.e. the maximum time of the simulation if the stopping criterion is not reached.

Parameters

max_annealing_time – the maximum annealing time [s]

Returns

This PrecipitationTTTCalculation object

set_max_temperature(max_temperature: float)

Sets the maximum temperature for the TTT diagram.

Parameters

max_temperature – the maximum temperature [K]

Returns

This PrecipitationTTTCalculation object

set_min_temperature(min_temperature: float)

Sets the minimum temperature for the TTT diagram.

Parameters

min_temperature – the minimum temperature [K]

Returns

This PrecipitationTTTCalculation object

set_temperature_step(temperature_step: float)

Sets the temperature step for the TTT diagram. If not set, the default value is 10 K.

Parameters

temperature_step – the temperature step [K]

Returns

This PrecipitationTTTCalculation object

stop_at_percent_of_equilibrium_fraction(percentage: float)

Sets the stop criterion to a percentage of the overall equilibrium phase fraction, alternatively a required volume fraction can be specified (using stop_at_volume_fraction_of_phase()).

Parameters

percentage – the percentage to stop at (value between 0 and 100)

Returns

This PrecipitationTTTCalculation object

stop_at_volume_fraction_of_phase(volume_fraction: float)

Sets the stop criterion as a volume fraction of the phase, alternatively a required percentage of the equilibrium phase fraction can be specified (using stop_at_percent_of_equilibria_fraction()). Stopping at a specified volume fraction is the default setting.

This setting is applied to all phases.

Parameters

volume_fraction – the volume fraction to stop at (a value between 0 and 1)

Returns

This PrecipitationTTTCalculation object

with_matrix_phase(matrix_phase: MatrixPhase)

Sets the matrix phase.

Parameters

matrix_phase – The matrix phase

Returns

This PrecipitationTTTCalculation object

with_numerical_parameters(numerical_parameters: NumericalParameters)

Sets the numerical parameters. If not specified, reasonable defaults are be used.

Parameters

numerical_parameters – The parameters

Returns

This PrecipitationTTTCalculation object

with_system_modifications(system_modifications: SystemModifications)

Updates the system of this calculator with the supplied system modification (containing new phase parameters and system functions).

Note

This is only possible if the system has been read from unencrypted (i.e. user) databases loaded as a *.tdb-file.

Parameters

system_modifications – The system modification to be performed

Returns

This PrecipitationTTTCalculation object

class tc_python.precipitation.TransformationStrainCalculationOption(value)

Bases: Enum

Options for calculating the transformation strain.

CALCULATE_FROM_MOLAR_VOLUME = 2

Calculates the transformation strain from the molar volume, obtains a purely dilatational strain.

DISREGARD = 1

Ignores the transformation strain, this is the default setting.

USER_DEFINED = 3

Transformation strain to be specified by the user.

class tc_python.precipitation.VolumeFractionOfPhaseType(value)

Bases: Enum

Unit of the volume fraction of a phase.

VOLUME_FRACTION = 6

Volume fraction (0 - 1), this is the default.

VOLUME_PERCENT = 5

Volume percent (0% - 100%).