pycalphad package

Subpackages

• pycalphad.codegen package
  • Submodules
  • pycalphad.codegen.callables module
  • pycalphad.codegen.custom_autowrap module
  • pycalphad.codegen.sympydiff_utils module
  • Module contents
• pycalphad.core package
  • Submodules
  • pycalphad.core.cache module
  • pycalphad.core.calculate module
  • pycalphad.core.cartesian module
  • pycalphad.core.composition_set module
  • pycalphad.core.constants module
  • pycalphad.core.eqsolver module
  • pycalphad.core.equilibrium module
  • pycalphad.core.errors module
  • pycalphad.core.halton module
  • pycalphad.core.hyperplane module
  • pycalphad.core.lower_convex_hull module
  • pycalphad.core.patched_piecewise module
  • pycalphad.core.phase_rec module
  • pycalphad.core.problem module
  • pycalphad.core.solver module
  • pycalphad.core.utils module
  • Module contents
• pycalphad.io package
  • Submodules
  • pycalphad.io.database module
  • pycalphad.io.grammar module
  • pycalphad.io.tdb module
  • pycalphad.io.tdb_keywords module
  • Module contents
• pycalphad.plot package
  • Submodules
  • pycalphad.plot.binary module
  • pycalphad.plot.eqplot module
  • pycalphad.plot.ternary module
  • pycalphad.plot.triangular module
  • pycalphad.plot.utils module
  • Module contents

Submodules

pycalphad.model module

The model module provides support for using a Database to perform calculations under specified conditions.

class pycalphad.model.Model(dbe, comps, phase_name, parameters=None)

Bases: object

Models use an abstract representation of the function for calculation of values under specified conditions.

Parameters:

• dbe (Database) – Database containing the relevant parameters.
• comps (list) – Names of components to consider in the calculation.
• phase_name (str) – Name of phase model to build.
• parameters (dict or list) – Optional dictionary of parameters to be substituted in the model. A list of parameters will cause those symbols to remain symbolic. This will overwrite parameters specified in the database

None yet.

Examples

None yet.

CPM

CPM_MIX

DOO

GM

GM_MIX

HM

HM_MIX

NT = 0

SM

SM_MIX

TC = 0

ast

Return the full abstract syntax tree of the model.

atomic_ordering_energy(dbe)

Return the atomic ordering contribution in symbolic form. Description follows Servant and Ansara, Calphad, 2001.

build_phase(dbe)

Generate the symbolic form of all the contributions to this phase.

Parameters:dbe (Database) –

contributions = [('ref', 'reference_energy'), ('idmix', 'ideal_mixing_energy'), ('xsmix', 'excess_mixing_energy'), ('mag', 'magnetic_energy'), ('2st', 'twostate_energy'), ('ein', 'einstein_energy'), ('ord', 'atomic_ordering_energy')]

curie_temperature = 0

degree_of_ordering

einstein_energy(dbe)

Return the energy based on the Einstein model. Note that THETA parameters are actually LN(THETA). All Redlich-Kister summation is done in log-space, then exp() is called on the result.

energy

enthalpy

entropy

excess_mixing_energy(dbe)

Build the binary, ternary and higher order interaction term Here we use Redlich-Kister polynomial basis by default Here we use the Muggianu ternary extension by default Replace y_i -> y_i + (1 - sum(y involved in parameter)) / m, where m is the arity of the interaction parameter

gradient = None

heat_capacity

ideal_mixing_energy(dbe)

Returns the ideal mixing energy in symbolic form.

magnetic_energy(dbe)

Return the energy from magnetic ordering in symbolic form. The implemented model is the Inden-Hillert-Jarl formulation. The approach follows from the background of W. Xiong et al, Calphad, 2012.

mixing_energy

mixing_enthalpy

mixing_entropy

mixing_heat_capacity

static mole_fraction(species_name, phase_name, constituent_array, site_ratios)

Return an abstract syntax tree of the mole fraction of the given species as a function of its constituent site fractions.

Note that this will treat vacancies the same as any other component, i.e., this will not give the correct _overall_ composition for sublattices containing vacancies with other components by normalizing by a factor of 1 - y_{VA}. This is because we use this routine in the order-disorder model to calculate the disordered site fractions from the ordered site fractions, so we need _all_ site fractions, including VA, to sum to unity.

moles(species)

Number of moles of species or elements.

neel_temperature = 0

redlich_kister_sum(phase, param_search, param_query)

Construct parameter in Redlich-Kister polynomial basis, using the Muggianu ternary parameter extension.

reference_energy(dbe)

Returns the weighted average of the endmember energies in symbolic form.

static symbol_replace(obj, symbols)

Substitute values of symbols into ‘obj’.

Parameters:

• obj (SymPy object) –
• symbols (dict mapping sympy.Symbol to SymPy object) –

Returns:

Return type:

SymPy object

twostate_energy(dbe)

Return the energy from liquid-amorphous two-state model.

variables

Return state variables in the model.

xiong_magnetic_energy(dbe)

Return the energy from magnetic ordering in symbolic form. The approach follows W. Xiong et al, Calphad, 2012.

class pycalphad.model.TestModel(dbf, comps, phase, solution=None, kmax=None)

Bases: pycalphad.model.Model

Test Model object for global minimization.

Equation 15.2 in: P.M. Pardalos, H.E. Romeijn (Eds.), Handbook of Global Optimization, vol. 2. Kluwer Academic Publishers, Boston/Dordrecht/London (2002)

Parameters:

• dbf (Database) – Ignored by TestModel but retained for API compatibility.
• comps (sequence) – Names of components to consider in the calculation.
• phase (str) – Name of phase model to build.
• solution (sequence, optional) – Float array locating the true minimum. Same length as ‘comps’. If not specified, randomly generated and saved to self.solution

None yet.

Examples

None yet.

pycalphad.refdata module

pycalphad.variables module

Classes and constants for representing thermodynamic variables.

class pycalphad.variables.ChemicalPotential

Bases: pycalphad.variables.StateVariable

Chemical potentials are symbols with built-in assumptions of being real.

default_assumptions = {}

class pycalphad.variables.Composition

Bases: pycalphad.variables.StateVariable

Compositions are symbols with built-in assumptions of being real and nonnegative.

default_assumptions = {}

pycalphad.variables.MU

alias of pycalphad.variables.ChemicalPotential

class pycalphad.variables.PhaseFraction

Bases: pycalphad.variables.StateVariable

Phase fractions are symbols with built-in assumptions of being real and nonnegative. The constructor handles formatting of the name.

default_assumptions = {}

class pycalphad.variables.SiteFraction

Bases: pycalphad.variables.StateVariable

Site fractions are symbols with built-in assumptions of being real and nonnegative. The constructor handles formatting of the name.

default_assumptions = {}

class pycalphad.variables.Species

Bases: object

A chemical species.

name

Name of the specie

Type:string

constituents

Dictionary of {element: quantity} where the element is a string and the quantity a float.

Type:dict

charge

Integer charge. Can be positive or negative.

Type:int

escaped_name

Name safe to embed in the variable name of complex arithmetic expressions.

number_of_atoms

Number of atoms per formula unit. Vacancies do not count as atoms.

weight

Number of grams per formula unit.

class pycalphad.variables.StateVariable

Bases: sympy.core.symbol.Symbol

State variables are symbols with built-in assumptions of being real.

default_assumptions = {}

pycalphad.variables.X

alias of pycalphad.variables.Composition

pycalphad.variables.Y

alias of pycalphad.variables.SiteFraction

pycalphad.variables.site_fraction

alias of pycalphad.variables.SiteFraction

Module contents