Package “scheil”¶

class +tc_toolbox.+scheil.CalculateSecondaryDendriteArmSpacing¶

Configures a secondary dendrite arm spacing calculation used by Scheil with back diffusion. The used equation is c * cooling_rate^(-n) with c and n being provided either by the user or taken from the defaults.

CalculateSecondaryDendriteArmSpacing()¶: Configures a secondary dendrite arm spacing calculation used by Scheil with back diffusion. The used equation is c * cooling_rate^(-n) with c and n being provided either by the user or taken from the defaults. Constructs an instance of CalculateSecondaryDendriteArmSpacing.

static calculate_secondary_dendrite_arm_spacing()¶

Calculate the secondary dendrite arm spacing based on the following equation: c * cooling_rate^(-n) with c and n being provided either by the user or taken from the defaults.

Use the methods provide by CalculateSecondaryDendriteArmSpacing to configure the parameters.

Returns: A CalculateSecondaryDendriteArmSpacing

static constant_secondary_dendrite_arm_spacing(secondary_dendrite_arm_spacing)¶

Assuming constant secondary dendrite arm spacing, provided either by the user or taken from the defaults.

Default: 50 µm

Parameters: secondary_dendrite_arm_spacing – The dendrite arm spacing [m]
Returns: A ConstantSecondaryDendriteArmSpacing

static scheil_back_diffusion()¶: Configuration for back diffusion in the solid primary phase.

Warning

This feature has only effect on systems with diffusion data (typically a mobility database). If used for a system without diffusion data, a normal Scheil calculation is done. :return: A ScheilBackDiffusion

static scheil_classic()¶: Configuration for Classic Scheil with fast diffusers. :return: A ScheilClassic

static scheil_solute_trapping()¶: Configures the Scheil solute trapping settings. The used solidification speed equation is Scanning speed * cos(angle) with Scanning speed and angle being provided either by the user or taken from the defaults. :return: A ScheilSoluteTrapping

set_c(c)¶

Sets the scaling factor c in the governing equation c * cooling_rate^(-n).

Default: 50 µm

Parameters: c – The scaling factor [m]
Returns: This CalculateSecondaryDendriteArmSpacing object

set_cooling_rate(cooling_rate)¶

Sets the cooling rate.

Default: 1.0 K/s

An increased value moves the result from equilibrium toward a Scheil-Gulliver calculation.

Parameters: cooling_rate – The cooling rate [K/s]
Returns: This CalculateSecondaryDendriteArmSpacing object

set_fast_diffusing_elements(element_names)¶

Sets elements as fast diffusing. This allows redistribution of these elements in both the solid and liquid parts of the alloy.

Default: No fast-diffusing elements.

Parameters: element_names – The elements
Returns: This CalculateSecondaryDendriteArmSpacing object

set_n(n)¶

Sets the exponent n in the governing equation c * cooling_rate^(-n).

Default: 0.33

Parameters: n – The exponent [-]
Returns: This CalculateSecondaryDendriteArmSpacing object

set_primary_phasename(primary_phase_name)¶

Sets the name of the primary phase.

The primary phase is the phase where the back diffusion takes place. If AUTOMATIC is selected, the program tries to find the phase which will give the most back diffusion. That behavior can be overridden by selecting a specific primary phase.

Default: AUTOMATIC

Parameters: primary_phase_name – The phase name (or AUTOMATIC)
Returns: This CalculateSecondaryDendriteArmSpacing object

class +tc_toolbox.+scheil.ConstantSecondaryDendriteArmSpacing(secondary_dendrite_arm_spacing)¶

Configures a constant secondary dendrite arm spacing used by Scheil with back diffusion. The secondary dendrite arm spacing can either be provided by the user or taken from the defaults.

ConstantSecondaryDendriteArmSpacing(secondary_dendrite_arm_spacing)¶

Configures a constant secondary dendrite arm spacing used by Scheil with back diffusion. The secondary dendrite arm spacing can either be provided by the user or taken from the defaults.

Default: 50 µm

Parameters: secondary_dendrite_arm_spacing – The dendrite arm spacing [m]

static calculate_secondary_dendrite_arm_spacing()¶

Calculate the secondary dendrite arm spacing based on the following equation: c * cooling_rate^(-n) with c and n being provided either by the user or taken from the defaults.

Use the methods provide by CalculateSecondaryDendriteArmSpacing to configure the parameters.

Returns: A CalculateSecondaryDendriteArmSpacing

static constant_secondary_dendrite_arm_spacing(secondary_dendrite_arm_spacing)¶

Assuming constant secondary dendrite arm spacing, provided either by the user or taken from the defaults.

Default: 50 µm

Parameters: secondary_dendrite_arm_spacing – The dendrite arm spacing [m]
Returns: A ConstantSecondaryDendriteArmSpacing

static scheil_back_diffusion()¶: Configuration for back diffusion in the solid primary phase.

Warning

This feature has only effect on systems with diffusion data (typically a mobility database). If used for a system without diffusion data, a normal Scheil calculation is done. :return: A ScheilBackDiffusion

static scheil_classic()¶: Configuration for Classic Scheil with fast diffusers. :return: A ScheilClassic

static scheil_solute_trapping()¶: Configures the Scheil solute trapping settings. The used solidification speed equation is Scanning speed * cos(angle) with Scanning speed and angle being provided either by the user or taken from the defaults. :return: A ScheilSoluteTrapping

set_cooling_rate(cooling_rate)¶

Sets the cooling rate.

Default: 1.0 K/s

An increased value moves the result from equilibrium toward a Scheil-Gulliver calculation.

Parameters: cooling_rate – The cooling rate [K/s]
Returns: This ConstantSecondaryDendriteArmSpacing object

set_fast_diffusing_elements(element_names)¶

Sets elements as fast diffusing. This allows redistribution of these elements in both the solid and liquid parts of the alloy.

Default: No fast-diffusing elements.

Parameters: element_names – The elements
Returns: This ConstantSecondaryDendriteArmSpacing object

set_primary_phasename(primary_phase_name)¶

Sets the name of the primary phase.

The primary phase is the phase where the back diffusion takes place. If AUTOMATIC is selected, the program tries to find the phase which will give the most back diffusion. That behavior can be overridden by selecting a specific primary phase.

Default: AUTOMATIC

Parameters: primary_phase_name – The phase name (or AUTOMATIC)
Returns: This ConstantSecondaryDendriteArmSpacing object

class +tc_toolbox.+scheil.ScheilBackDiffusion¶

Configuration for back diffusion in the solid primary phase.

Warning

This feature has only effect on systems with diffusion data (typically a mobility database). If used for a system without diffusion data, a normal Scheil calculation is done.

static calculate_secondary_dendrite_arm_spacing()¶

Calculate the secondary dendrite arm spacing based on the following equation: c * cooling_rate^(-n) with c and n being provided either by the user or taken from the defaults.

Use the methods provide by CalculateSecondaryDendriteArmSpacing to configure the parameters.

Returns: A CalculateSecondaryDendriteArmSpacing

static constant_secondary_dendrite_arm_spacing(secondary_dendrite_arm_spacing)¶

Assuming constant secondary dendrite arm spacing, provided either by the user or taken from the defaults.

Default: 50 µm

Parameters: secondary_dendrite_arm_spacing – The dendrite arm spacing [m]
Returns: A ConstantSecondaryDendriteArmSpacing

static scheil_back_diffusion()¶: Configuration for back diffusion in the solid primary phase.

Warning

This feature has only effect on systems with diffusion data (typically a mobility database). If used for a system without diffusion data, a normal Scheil calculation is done. :return: A ScheilBackDiffusion

static scheil_classic()¶: Configuration for Classic Scheil with fast diffusers. :return: A ScheilClassic

static scheil_solute_trapping()¶: Configures the Scheil solute trapping settings. The used solidification speed equation is Scanning speed * cos(angle) with Scanning speed and angle being provided either by the user or taken from the defaults. :return: A ScheilSoluteTrapping

class +tc_toolbox.+scheil.ScheilCalculation(back)¶

Configuration for a Scheil solidification calculation.

Note

Specify the settings, the calculation is performed with calculate().

ScheilCalculation(back)¶: Call base constructor: tc_toolbox.AbstractCalculation.

calculate(timeout_in_minutes)¶

Runs the Scheil calculation.

Warning

Scheil calculations do not support the GAS phase being selected, this means the GAS phase must always be deselected in the system if it is present in the database

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 ScheilCalculationResult which later can be used to get specific values from the simulation.

disable_global_minimization()¶

Disables global minimization.

Default: Enabled

Note

When enabled, a global minimization test is performed when an equilibrium is reached. This costs more computer time but the calculations are more robust.

Returns: This ScheilCalculation object

enable_global_minimization()¶

Enables global minimization.

Default: Enabled

Note

When enabled, a global minimization test is performed when an equilibrium is reached. This costs more computer time but the calculations are more robust.

Returns: This ScheilCalculation object

get_configuration_as_string()¶: Returns detailed information about the current state of the calculation object.

Warning

The structure of the calculator objects is an implementation detail and might change between releases without notice. Therefore do not rely on the internal object structure.

get_system_data()¶

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

invalidate()¶: Invalidates the object and frees the disk space used by it. This is only required if the disk space occupied by the object needs to be released during the calculation. No data can be retrieved from the object afterwards.

set_composition(component_name, value)¶

Sets the composition of a component. The unit for the composition can be changed using set_composition_unit().

Default: Mole percent (CompositionUnit.MOLE_PERCENT)

Parameters

component_name – The component
value – The composition value [composition unit defined for the calculation]

Returns

This ScheilCalculation object

set_composition_unit(unit_enum)¶

Sets the composition unit.

Default: Mole percent (CompositionUnit.MOLE_PERCENT).

Parameters: unit_enum – The new composition unit
Returns: This ScheilCalculation object

set_start_temperature(temperature_in_kelvin)¶

Sets the start temperature.

Default: 2500.0 K

Warning

The start temperature needs to be higher than the liquidus temperature of the alloy.

Parameters: temperature_in_kelvin – The temperature [K]
Returns: This ScheilCalculation object

with_calculation_type(scheil_calculation_type)¶: Chooses a specific Scheil calculation. ClassicScheil for only setting fast diffusers, ScheilBackDiffusion enables back diffusion in the solid primary phase and optionally fast diffusers in all solid phases, and ScheilSoluteTrapping enables solute trapping in the solid primary phase. :param scheil_type: Type of Scheil calculation, either ScheilClassic, ScheilBackDiffusion or ScheilSoluteTrapping :return: This ScheilCalculation object

with_options(options)¶

Sets the Scheil simulation options.

Parameters: options – The Scheil simulation options
Returns: This ScheilCalculation object

with_system_modifications(system_modifications)¶

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 ScheilCalculation object

class +tc_toolbox.+scheil.ScheilCalculationResult(back)¶

Result of a Scheil calculation.

ScheilCalculationResult(back)¶: Call base constructor: tc_toolbox.AbstractResult.

get_values_grouped_by_quantity_of(x_quantity, y_quantity, sort_and_merge)¶

Returns x-y-line data grouped by the multiple datasets of the specified quantities (for example in dependency of phases or components). Use get_values_of() instead if you need no separation. The available quantities can be found in the documentation of the factory class ScheilQuantity.

Note

The different datasets might contain NaN-values between different subsections and might not be sorted even if the flag `sort_and_merge` has been set (because they might be unsortable due to their nature).

Parameters

x_quantity – The first Scheil quantity (“x-axis”), Console Mode syntax strings can be used as an alternative (for example “T”)
y_quantity – The second Scheil quantity (“y-axis”), Console Mode syntax strings can be used as an alternative (for example “NV”)
sort_and_merge – If True, the data is sorted and merged into as few subsections as possible (divided by NaN)

Returns

Containing the ResultValueGroup dataset objects with their quantity labels as keys

get_values_grouped_by_stable_phases_of(x_quantity, y_quantity, sort_and_merge)¶

Returns x-y-line data grouped by the sets of “stable phases” (for example “LIQUID” or “LIQUID + FCC_A1”). Use get_values_of() instead if you need no separation. The available quantities can be found in the documentation of the factory class ScheilQuantity.

Note

The different datasets might contain NaN-values between different subsections and might not be sorted even if the flag `sort_and_merge` has been set (because they might be unsortable due to their nature).

Parameters

x_quantity – The first Scheil quantity (“x-axis”), Console Mode syntax strings can be used as an alternative (for example “T”)
y_quantity – The second Scheil quantity (“y-axis”), Console Mode syntax strings can be used as an alternative (for example “NV”)
sort_and_merge – If True, the data will be sorted and merged into as few subsections as possible (divided by NaN)

Returns

Containing the ResultValueGroup dataset objects with their “stable phases” labels as keys

get_values_of(x_quantity, y_quantity)¶

Returns sorted x-y-line data without any separation. Use get_values_grouped_by_quantity_of() or get_values_grouped_by_stable_phases_of() instead if you need such a separation. The available quantities can be found in the documentation of the factory class ScheilQuantity.

Note

This method will always return sorted data without any NaN-values. In case of ambiguous quantities (for example: CompositionOfPhaseAsWeightFraction(“FCC_A1”, “All”)) that can give data that is hard to interpret. In such a case you need to choose the quantity in another way or use one of the other methods.

Parameters

x_quantity – The first Scheil quantity (“x-axis”), Console Mode syntax strings can be used as an alternative (for example “T”)
y_quantity – The second Scheil quantity (“y-axis”), Console Mode syntax strings can be used as an alternative (for example “NV”)

Returns

A tuple containing the x- and y-data in lists

invalidate()¶: Invalidates the object and frees the disk space used by it. This is only required if the disk space occupied by the object needs to be released during the calculation. No data can be retrieved from the object afterwards.

save_to_disk(path)¶

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.
Returns: this ScheilCalculationResult object

class +tc_toolbox.+scheil.ScheilCalculationType¶

Specific configuration for the different Scheil calculation types

static scheil_back_diffusion()¶: Configuration for back diffusion in the solid primary phase.

Warning

This feature has only effect on systems with diffusion data (typically a mobility database). If used for a system without diffusion data, a normal Scheil calculation is done. :return: A ScheilBackDiffusion

static scheil_classic()¶: Configuration for Classic Scheil with fast diffusers. :return: A ScheilClassic

static scheil_solute_trapping()¶: Configures the Scheil solute trapping settings. The used solidification speed equation is Scanning speed * cos(angle) with Scanning speed and angle being provided either by the user or taken from the defaults. :return: A ScheilSoluteTrapping

class +tc_toolbox.+scheil.ScheilClassic¶

Configuration for Classic Scheil with fast diffusers.

ScheilClassic()¶: Configuration for Classic Scheil when fast diffusers are included. Constructs an instance of ScheilClassic.

static scheil_back_diffusion()¶: Configuration for back diffusion in the solid primary phase.

Warning

This feature has only effect on systems with diffusion data (typically a mobility database). If used for a system without diffusion data, a normal Scheil calculation is done. :return: A ScheilBackDiffusion

static scheil_classic()¶: Configuration for Classic Scheil with fast diffusers. :return: A ScheilClassic

static scheil_solute_trapping()¶: Configures the Scheil solute trapping settings. The used solidification speed equation is Scanning speed * cos(angle) with Scanning speed and angle being provided either by the user or taken from the defaults. :return: A ScheilSoluteTrapping

set_fast_diffusing_elements(element_names)¶

Sets elements as fast diffusing. This allows redistribution of these elements in both the solid and liquid parts of the alloy.

Default: No fast-diffusing elements.

Parameters: element_names – The elements
Returns: This ScheilClassic object

class +tc_toolbox.+scheil.ScheilOptions¶

Options for the Scheil simulation.

ScheilOptions()¶: Options for the Scheil simulation. Constructs an instance of ScheilOptions.

calculate_from_gas()¶

Calculates the evaporation temperature if a gas phase is selected in the system, and then calculates equilibria in the gas+liquid and liquid regions until liquidus temperature is reached.

Default: Calculation starts from liquidus temperature.

Returns: This ScheilOptions object

calculate_from_liquidus()¶

Solidification calculation starting from the liquidus temperature. Liquid properties between start temperature and liquidus are not obtainable.

Default: Calculation starts from liquidus temperature.

Returns: This ScheilOptions object

calculate_from_start_temperature()¶

Calculation of equilibria from start temperature at 50 K intervals until liquidus temperature is reached. This option makes it possible to obtain properties of the liquid phase before the solidification starts.

Default: Calculation starts from liquidus temperature.

Returns: This ScheilOptions object

disable_approximate_driving_force_for_metastable_phases()¶

Disables the approximation of the driving force for metastable phases.

Default: Enabled

Note

When enabled, the metastable phases are included in all iterations. However, these may not have reached their most favorable composition and thus their driving forces may be only approximate.

Returns: This ScheilOptions object

disable_control_step_size_during_minimization()¶

Disables stepsize control during minimization (non-global).

Default: Enabled

Returns: This ScheilOptions object

disable_equilibrium_solidification_calculation()¶

Skips the property (one axis) diagram calculation of solidification under equilibrium conditions, before the Scheil solidification calculation starts.

In general it is not necessary to perform this calculation.

Default: Disabled. The equilibrium solidification calculation is skipped.

Returns: This ScheilOptions object

disable_force_positive_definite_phase_hessian()¶

Disables forcing of positive definite phase Hessian. This determines how the minimum of an equilibrium state in a normal minimization procedure (non-global) is reached. For details, search the Thermo-Calc documentation for “Hessian minimization”.

Default: Enabled

Returns: This ScheilOptions object

enable_approximate_driving_force_for_metastable_phases()¶

Enables the approximation of the driving force for metastable phases.

Default: Enabled

Note

When enabled, the metastable phases are included in all iterations. However, these may not have reached their most favorable composition and thus their driving forces may be only approximate.

Returns: This ScheilOptions object

enable_control_step_size_during_minimization()¶

Enables stepsize control during normal minimization (non-global).

Default: Enabled

Returns: This ScheilOptions object

enable_equilibrium_solidification_calculation()¶

Performs a property (one axis) diagram calculation of solidification under equilibrium conditions, before the Scheil solidification calculation starts, in the same way as is typically done in graphical and console mode.

In general it is not necessary to perform this calculation.

Default: Disabled. The equilibrium solidification calculation is skipped.

Returns: This ScheilOptions object

enable_force_positive_definite_phase_hessian()¶

Enables forcing of positive definite phase Hessian. This determines how the minimum of an equilibrium state in a normal minimization procedure (non-global) is reached. For details, search the Thermo-Calc documentation for “Hessian minimization”.

Default: Enabled

Returns: This ScheilOptions object

set_gas_phase(phase_name)¶

Sets the phase used as the gas phase.

Default: The phase “GAS”.

Parameters: phase_name – The phase name
Returns: This ScheilOptions object

set_global_minimization_max_grid_points(max_grid_points)¶

Sets the maximum number of grid points in global minimization. ** Only applicable if global minimization is actually used**.

Default: 2000 points

Parameters: max_grid_points – The maximum number of grid points
Returns: This ScheilOptions object

set_global_minimization_test_interval(global_test_interval)¶

Sets the interval for the global test.

Default: 10

Parameters: global_test_interval – The global test interval
Returns: This ScheilOptions object

set_liquid_phase(phase_name)¶

Sets the phase used as the liquid phase.

Default: The phase “LIQUID”.

Parameters: phase_name – The phase name
Returns: This ScheilOptions object

set_max_no_of_iterations(max_no_of_iterations)¶

Set the maximum number of iterations.

Default: max. 500 iterations

Note

As some models give computation times of more than 1 CPU second/iteration, this number is also used to check the CPU time and the calculation stops if 500 CPU seconds/iterations are used.

Parameters: max_no_of_iterations – The max. number of iterations
Returns: This ScheilOptions object

set_required_accuracy(accuracy)¶

Sets the required relative accuracy.

Default: 1.0E-6

Note

This is a relative accuracy, and the program requires that the relative difference in each variable must be lower than this value before it has converged. A larger value normally means fewer iterations but less accurate solutions. The value should be at least one order of magnitude larger than the machine precision.

Parameters: accuracy – The required relative accuracy
Returns: This ScheilOptions object

set_smallest_fraction(smallest_fraction)¶

Sets the smallest fraction for constituents that are unstable.

It is normally only in the gas phase that you can find such low fractions.

The default value for the smallest site-fractions is 1E-12 for all phases except for IDEAL phase with one sublattice site (such as the GAS mixture phase in many databases) for which the default value is always as 1E-30.

Parameters: smallest_fraction – The smallest fraction for constituents that are unstable
Returns: This ScheilOptions object

set_temperature_step(temperature_step_in_kelvin)¶

Sets the temperature step. Decreasing the temperature step increases the accuracy, but the default value is usually adequate.

Default step: 1.0 K

Parameters: temperature_step_in_kelvin – The temperature step [K]
Returns: This ScheilOptions object

terminate_on_fraction_of_liquid_phase(fraction_to_terminate_at)¶

Sets the termination condition to a specified remaining fraction of liquid phase.

Default: Terminates at 0.01 fraction of liquid phase.

Note

Either the termination criterion is set to a temperature or fraction of liquid limit, both together are not possible.

Parameters: fraction_to_terminate_at – the termination fraction of liquid phase (value between 0 and 1)
Returns: This ScheilOptions object

terminate_on_temperature(temperature_in_kelvin)¶

Sets the termination condition to a specified temperature.

Default: Terminates at 0.01 fraction of liquid phase, i.e. not at a specified temperature.

Note

Either the termination criterion is set to a temperature or fraction of liquid limit, both together are not possible.

Parameters: temperature_in_kelvin – the termination temperature [K]
Returns: This ScheilOptions object

class +tc_toolbox.+scheil.ScheilSoluteTrapping¶

Configures the Scheil solute trapping settings. The used solidification speed equation is Scanning speed * cos(angle) with Scanning speed and angle being provided either by the user or taken from the defaults.

ScheilSoluteTrapping()¶: Configures the Scheil solute trapping settings. The used solification speed equation is Scanning speed * cos(angle) with Scanning speed and angle being provided either by the user or taken from the defaults. Constructs an instance of ScheilSoluteTrapping.

static scheil_back_diffusion()¶: Configuration for back diffusion in the solid primary phase.

Warning

This feature has only effect on systems with diffusion data (typically a mobility database). If used for a system without diffusion data, a normal Scheil calculation is done. :return: A ScheilBackDiffusion

static scheil_classic()¶: Configuration for Classic Scheil with fast diffusers. :return: A ScheilClassic

static scheil_solute_trapping()¶: Configures the Scheil solute trapping settings. The used solidification speed equation is Scanning speed * cos(angle) with Scanning speed and angle being provided either by the user or taken from the defaults. :return: A ScheilSoluteTrapping

set_angle(alpha)¶

Sets the transformation angle alpha between the solid/liquid boundary and laser scanning direction.

Default: 45.0

Parameters: alpha – The transformation angle [degree]
Returns: This ScheilSoluteTrapping object

set_primary_phasename(primary_phase_name)¶

Sets the name of the primary phase.

The primary phase is the phase where solute trapping takes place. A necessary condition for this phase is that the phase definition contains all of the elements that are chosen in the system. When AUTOMATIC is selected, the program tries to find a suitable primary phase that fills this condition.

Default: AUTOMATIC

Parameters: primary_phase_name – The phase name (or AUTOMATIC)
Returns: This ScheilSoluteTrapping object

set_scanning_speed(scanning_speed)¶

Sets the scanning speed.

Default: 1 m/s

Parameters: scanning_speed – The scaling factor [m/s]
Returns: This ScheilSoluteTrapping object