BinarySolutionTabulatedThermo.h Source File#
BinarySolutionTabulatedThermo.h
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64 * \Delta s_{\rm rxn} = \sum_k \nu_k s^{\rm o}_k + RT\ln\left(\prod_k\left(\frac{c_k}{c^{\rm o}_k} \right)^{\nu_k}\right)
87 * - @f$ h_{\rm tab} @f$ = @f$ F\left(-E_{\rm eq}\left(x,T^{\rm o} \right) + T^{\rm o} \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT}\right) @f$
88 * - @f$ s_{\rm tab} @f$ = @f$ F \left(\frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} + s_{\rm counter}^{\rm o} \right) @f$
90 * where @f$ E_{\rm eq}\left(x,T^{\rm o} \right) @f$ and @f$ \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} @f$
104 * s^{\rm o}_{k,\,{\rm tab}} = s_{\rm tab} + R\ln\frac{x_{k,\,{\rm tab}}}{1-x_{k,\,{\rm tab}}} + \frac{R}{F} \ln\left(\frac{c^{\rm o}_{k,\,{\rm ref}}}{c^{\rm o}_{k,\,{\rm tab}}}\right)
121 * (XRD) measurements of the unit cell volume. Therefore, the user can provide an optional fourth vector of
Header file for an ideal solid solution model with incompressible thermodynamics (see Thermodynamic P...
A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
Overloads the virtual methods of class IdealSolidSolnPhase to implement tabulated standard state ther...
Definition BinarySolutionTabulatedThermo.h:162
vector< double > m_molefrac_tab
Vector for storing tabulated thermo.
Definition BinarySolutionTabulatedThermo.h:250
double m_s0_tab
Tabulated contribution to s0[m_kk_tab] at the current composition.
Definition BinarySolutionTabulatedThermo.h:247
void getParameters(AnyMap &phaseNode) const override
Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using ...
Definition BinarySolutionTabulatedThermo.cpp:147
string type() const override
String indicating the thermodynamic model implemented.
Definition BinarySolutionTabulatedThermo.h:176
void initThermo() override
Initialize the ThermoPhase object after all species have been set up.
Definition BinarySolutionTabulatedThermo.cpp:80
void getPartialMolarVolumes(double *vbar) const override
returns an array of partial molar volumes of the species in the solution.
Definition BinarySolutionTabulatedThermo.cpp:199
double interpolate(const double x, const vector< double > &inputData) const
Species thermodynamics linear interpolation function.
Definition BinarySolutionTabulatedThermo.cpp:159
void diff(const vector< double > &inputData, vector< double > &derivedData) const
Numerical derivative of the molar volume table.
Definition BinarySolutionTabulatedThermo.cpp:179
void calcDensity() override
Overloads the calcDensity() method of IdealSolidSoln to also consider non-ideal behavior.
Definition BinarySolutionTabulatedThermo.cpp:204
double m_h0_tab
Tabulated contribution to h0[m_kk_tab] at the current composition.
Definition BinarySolutionTabulatedThermo.h:244
void compositionChanged() override
If the compositions have changed, update the tabulated thermo lookup.
Definition BinarySolutionTabulatedThermo.cpp:28
bool ready() const override
Returns a bool indicating whether the object is ready for use.
Definition BinarySolutionTabulatedThermo.cpp:142
bool addSpecies(shared_ptr< Species > spec) override
Add a Species to this Phase.
Definition BinarySolutionTabulatedThermo.cpp:70
void _updateThermo() const override
This function gets called for every call to functions in this class.
Definition BinarySolutionTabulatedThermo.cpp:34
Class IdealSolidSolnPhase represents a condensed phase ideal solution compound.
Definition IdealSolidSolnPhase.h:40
Various templated functions that carry out common vector and polynomial operations (see Templated Arr...
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