scheil package

Submodules

scheil.simulate module

scheil.simulate.is_converged(eq)

Return true if there are phase fractions that are non-NaN

Parameters

eq (pycalphad.LightDataset) –

scheil.simulate.simulate_equilibrium_solidification(dbf, comps, phases, composition, start_temperature, step_temperature=1.0, liquid_phase_name='LIQUID', adaptive=True, eq_kwargs=None, binary_search_tol=0.1, verbose=False)

Compute the equilibrium solidification path.

Decreases temperature until no liquid is found, performing a binary search to get the soildus temperature.

dbfpycalphad.Database

Database object.

compslist

List of components in the system.

phaseslist

List of phases in the system.

compositionDict[v.X, float]

Dictionary of independent v.X composition variables.

start_temperaturefloat

Starting temperature for simulation. Should be single phase liquid.

step_temperatureOptional[float]

Temperature step size. Defaults to 1.0.

liquid_phase_nameOptional[str]

Name of the phase treated as liquid (i.e. the phase with infinitely fast diffusion). Defaults to ‘LIQUID’.

eq_kwargs: Optional[Dict[str, Any]]

Keyword arguments for equilibrium

binary_search_tolfloat

Stop the binary search when the difference between temperatures is less than this amount.

adaptive: Optional[bool]

Whether to add additional points near the equilibrium points at each step. Only takes effect if points is in the eq_kwargs dict.

scheil.simulate.simulate_scheil_solidification(dbf, comps, phases, composition, start_temperature, step_temperature=1.0, liquid_phase_name='LIQUID', eq_kwargs=None, stop=0.0001, verbose=False, adaptive=True)

Perform a Scheil-Gulliver solidification simulation.

Parameters

  • dbf (pycalphad.Database) – Database object.

  • comps (list) – List of components in the system.

  • phases (list) – List of phases in the system.

  • composition (Dict[v.X, float]) – Dictionary of independent v.X composition variables.

  • start_temperature (float) – Starting temperature for simulation. Must be single phase liquid.

  • step_temperature (Optional[float]) – Temperature step size. Defaults to 1.0.

  • liquid_phase_name (Optional[str]) – Name of the phase treated as liquid (i.e. the phase with infinitely fast diffusion). Defaults to ‘LIQUID’.

  • eq_kwargs (Optional[Dict[str, Any]]) – Keyword arguments for equilibrium

  • stop (Optional[float]) – Stop when the phase fraction of liquid is below this amount.

  • adaptive (Optional[bool]) – Whether to add additional points near the equilibrium points at each step. Only takes effect if points is in the eq_kwargs dict.

Returns

Return type

SolidificationResult

scheil.solidification_result module

class scheil.solidification_result.SolidificationResult(x_liquid, fraction_solid, temperatures, phase_amounts, converged, method)

Bases: object

Data from an equilibrium or Scheil-Gulliver solidification simulation.

Parameters

  • x_liquid (Dict[str, List[float]]) – Mapping of component name to composition at each temperature.

  • fraction_solid (List[float]) – Fraction of solid at each temperature.

  • temperatures (List[float]) – List of simulation temperatures.

  • phase_amounts (Dict[str, float]) – Map of {phase_name: amount_list} for solid phases where amount_list is a list of instantaneus phase amounts at each temperature. Should be less than 1 unless the solidification all occured in 1 step (e.g. solidification at the eutectic composition)

  • converged (bool) – For Scheil: True if the liquid stopping criteria was met. False otherwise For equilibrium: True if no liquid remains, False otherwise.

  • method (str) – Method used to create the solidification result, should be “scheil” or “equilibrium”

x_liquid
Type

Dict[str, List[float]

fraction_solid
Type

List[float]

temperatures
Type

List[float]

phase_amounts
Type

Dict[str, float]

method
Type

str

fraction_liquid

Fraction of liquid at each temperature (convenience for 1-fraction_solid)

Type

List[float]

cum_phase_amounts

Map of {phase_name: amount_list} for solid phases where amount_list is a list of cumulative phase amounts at each temperature.

Type

Dict[str, list]

classmethod from_dict(d)
to_dict()

scheil.utils module

scheil.utils.get_phase_amounts(eq_phases, phase_fractions, all_phases)

Return the phase fraction for each phase in equilibrium

Parameters

  • eq_phases (Sequence[str]) – Equilibrium phases

  • phase_fractions (Sequence[float]) – Phase amounts corresponding to the equilibrium phases

  • all_phases (Sequence[str]) – All phases that we want to keep track of in the system.

Returns

Return type

Dict[str, float]

scheil.utils.local_sample(sitefracs, comp_count, pdens=100, stddev=0.05)

Sample from a normal distribution around the optimal site fractions

Parameters

  • sitefracs (np.ndarray[:, :]) – 2d array of site fractions of shape (N, len(dof))

  • comp_count (Sequence[int]) – Number of active components in each sublattice, e.g. (FE,NI,TI)(FE,NI)(FE,NI,TI) is [3, 2, 3]

  • pdens (Optional[int]) – Number of points to add locally

  • stddev (Optional[float]) – Standard deviation for the normal distribution to sample from

Returns

np.ndarray[ – Shape (pdens, len(dof))

Return type

, :]

Module contents

scheil