thermo_wrappers

Thermodynamics and mobility functions based on analytical models.

thermo_wrappers.Gfun_from_params(comps, pdict, TK)[source]

Make function to compute Gibbs free energy.

Process parameters and call thermo_functions.G_model().

Parameters:

  • comps (list of str) – System constituents.

  • pdict (dict) – Thermodynamic parameters.

  • TK (float) – Temperature in Kelvin.

Returns:

fun – Function that takes composition array (shape (n_inds, nz)) as argument, and returns Gibbs free energy evaluated on this composition grid (shape (nz,)).

Return type:

function

thermo_wrappers.MUfun_from_params(comps, pdict, TK)[source]

Make function that computes chemical potentials.

Process parameters and call thermo_functions.MU_model(). Use a Redlich-Kister polynomial with binary interactions of order 0 and 1 (see thermo_functions.MU_model()).

Parameters:

  • comps (list of str) – System constituents.

  • pdict (dict of floats) – Thermodynamic parameters.

  • TK (float) – Temperature in Kelvin.

Returns:

fun – Function that takes composition array (shape (n_inds, nz)) as argument, and returns chemical potentials evaluated on this composition grid (shape (n_comps, nz)).

Return type:

function

thermo_wrappers.yVa_fun_from_params(comps, pdict, TK)[source]

Make function to compute equilibrium vacancy site fractions.

Process parameters and call thermo_functions.yVa_model().

Parameters:

  • comps (list of str) – System constituents, including Va.

  • pdict (dict) – Thermodynamic parameters.

  • TK (float) – Temperature in Kelvin.

Returns:

fun – Function that takes atom fractions (shape (n_inds, nz)) as argument, and returns the equilibrium vacancy fraction evaluated on this composition array (shape (nz,)).

Return type:

function

thermo_wrappers.yVa_fun_compfixed(GfV, TK)[source]

Make function to compute equilibrium vacancy site fractions.

Here, the equilibrium vacancy fraction depends on the temperature but not on the composition. The parameters provided in GfV normally correspond to the dependent constituent.

Parameters:

  • GfV (list) – Gibbs free energy of vacancy formation in a metal.

  • TK (float) – Temperature in Kelvin.

Returns:

fun – Function that takes atom fractions (shape (n_inds, nz)) as argument, and returns the equilibrium vacancy fraction evaluated on this composition array (shape (nz,)).

Return type:

function

thermo_wrappers.DTfun_from_params(comps, pdict, TK)[source]

Generate DT function based on thermo_functions.lnDT_model().

This uses a Redlich-Kister polynomial with binary and ternary interactions of order 0.

Parameters:

  • comps (list of str) – System constituents.

  • pdict (dict of floats) – Mobility parameters.

  • TK (float) – Temperature in Kelvin.

Returns:

fun – Function that takes composition array (shape (n_inds, nz)) as argument, and returns variable evaluated on this composition grid (shape (n_comps, nz)).

Return type:

function