Package “base”¶

class tc_toolbox.process_metallurgy.base.AbstractAddition¶

The base class for representing an addition to an equilibrium calculation or process simulation.

Method Summary

get_composition()¶

Returns the composition of the addition - without containing a dependent component.

Returns:: The composition [in the unit provided by getCompositionUnit()]

get_composition_unit()¶

Returns the composition unit used in this addition.

Returns:: The composition unit

get_dependent_component()¶

Returns the dependent component.

Returns:: The dependent component or an empty string if no dependent component is defined

get_elements()¶

Returns all elements of the addition.

Returns:: The elements

get_id()¶

Returns the unique ID of the addition.

Returns:: The unique ID of the addition

get_temperature()¶

Returns the temperature of the addition. This refers to the temperature before it is added to the process.

Returns:: The temperature [K]

is_do_scale()¶

Returns if the composition of the addition is being scaled to 100% / 1 or not.

Returns:: If the composition is scaled

is_empty()¶

Returns if the addition is “empty”, i.e., has zero amount.

Returns:: If the addition is empty

class tc_toolbox.process_metallurgy.base.ActivityReference¶: The reference for a slag activity calculation. The actual reference phase depends on the component for which the activity is request and can be obtained by using these methods on the result object: tc_toolbox.process_metallurgy.process.ProcessSimulationResult.get_formula_for_activity_of_slag() or tc_toolbox.process_metallurgy.equilibrium.EquilibriumResult.get_formula_for_activity_of_slag().

class tc_toolbox.process_metallurgy.base.PhaseGroup¶: The phase group, such a group is collecting all phases that belong to a certain type.

class tc_toolbox.process_metallurgy.base.ProcessDatabase¶: The database used for a Process Metallurgy calculation.

class tc_toolbox.process_metallurgy.base.ProcessMetallurgyOptions¶

The options for a process metallurgy calculation.

Constructor Summary

ProcessMetallurgyOptions()¶: The options for a process metallurgy calculation. Constructs an instance of ProcessMetallurgyOptions.

Method Summary

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 ProcessMetallurgyOptions object

disable_control_step_size_during_minimization()¶

Disables step size control during minimization (non-global).

Default: Enabled

Returns:: This ProcessMetallurgyOptions 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 ProcessMetallurgyOptions 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 ProcessMetallurgyOptions object

enable_control_step_size_during_minimization()¶

Enables step size control during normal minimization (non-global).

Default: Enabled

Returns:: This ProcessMetallurgyOptions 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 ProcessMetallurgyOptions 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 ProcessMetallurgyOptions object

set_max_no_of_iterations(max_no_of_iterations)¶

Sets the maximum number of iterations for the CALPHAD minimizer.

Default: max. 2000 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 ProcessMetallurgyOptions object

set_process_minimization_policy(minimization_policy)¶

Sets the minimization policy for the process metallurgy calculation. It is possible to choose policies that try different methods if one method fails.

Parameters:: minimization_policy – The minimization policy to be used
Returns:: This ProcessMetallurgyOptions 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 ProcessMetallurgyOptions 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-16 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 ProcessMetallurgyOptions object

class tc_toolbox.process_metallurgy.base.ProcessMinimizationPolicy¶: The policy for the CALPHAD minimization routine used in a calculation.

Note

This affects the runtime and stability of a calculation. Global minimization is more stable but more time-consuming. Local minimization is much faster but can miss new phases coming up. Global test is a compromise between both approaches.

class tc_toolbox.process_metallurgy.base.SlagProperty¶: The slag property, different definitions are available. The actual definition of a certain slag property for the current system can be obtained using these methods on the result object: tc_toolbox.process_metallurgy.process.ProcessSimulationResult.getFormulaForSlagProperty() or tc_toolbox.process_metallurgy.equilibrium.EquilibriumResult.getFormulaForSlagProperty().

Note

If not all components required by the definition of slag property are available in a given system, the slag property will return NaN.

class tc_toolbox.process_metallurgy.base.SlagType¶: The type of slag considered for a slag property calculation.