melt_boukare.h

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// ------------------------------------------------------
//
// SPDX-License-Identifier: GPL-2.0-or-later
//
// SPDX-FileCopyrightText: Copyright (C) 2015-2026 by the ASPECT authors.
//
// This file is part of ASPECT.
//
// Detailed license information governing the source code and
// contributions can be found in the folder LICENSES and in
// LICENSE and CONTRIBUTING.md at the top level directory.
//
// ------------------------------------------------------

#ifndef _aspect_material_model_melt_boukare_h
#define _aspect_material_model_melt_boukare_h

#include <aspect/material_model/interface.h>
#include <aspect/simulator_access.h>
#include <aspect/melt.h>

namespace aspect
{
  namespace MaterialModel
  {
    template <int dim>
    class BoukareOutputs : public NamedAdditionalMaterialOutputs<dim>
    {
      public:
        BoukareOutputs(const unsigned int n_points);

        std::vector<double> get_nth_output(const unsigned int idx) const override;

        std::vector<double> bulk_composition;
        std::vector<double> molar_volatiles_in_melt;
    };

    template <int dim>
    class MeltBoukare : public MaterialModel::MeltInterface<dim>,
      public MaterialModel::MeltFractionModel<dim>,
      public ::aspect::SimulatorAccess<dim>
    {
      public:
        void
        initialize () override;

        bool is_compressible () const override;

        void evaluate(const typename Interface<dim>::MaterialModelInputs &in,
                      typename Interface<dim>::MaterialModelOutputs &out) const override;

        void melt_fractions (const MaterialModel::MaterialModelInputs<dim> &in,
                             std::vector<double> &melt_fractions,
                             const MaterialModel::MaterialModelOutputs<dim> *out = nullptr) const override;

        double reference_darcy_coefficient () const override;

        static
        void
        declare_parameters (ParameterHandler &prm);

        void
        parse_parameters (ParameterHandler &prm) override;

        void
        create_additional_named_outputs (MaterialModel::MaterialModelOutputs<dim> &out) const override;


      private:
        // Thermodynamic parameters of the endmember components in the equation of state,
        // needed to compute their material properties.
        std::vector<std::string> endmember_names;
        std::vector<double> molar_masses;
        std::vector<double> number_of_atoms;
        std::vector<double> reference_volumes;
        std::vector<double> reference_thermal_expansivities;
        std::vector<double> reference_bulk_moduli;
        std::vector<double> bulk_modulus_pressure_derivatives;
        std::vector<double> bulk_modulus_second_pressure_derivatives;
        std::vector<double> Einstein_temperatures;
        std::vector<double> reference_enthalpies;
        std::vector<double> reference_entropies;
        std::vector<double> reference_specific_heats;
        std::vector<double> specific_heat_linear_coefficients;
        std::vector<double> specific_heat_second_coefficients;
        std::vector<double> specific_heat_third_coefficients;

        std::vector<double> tait_parameters_a;
        std::vector<double> tait_parameters_b;
        std::vector<double> tait_parameters_c;

        // Reference conditions for computing the material properties in the equation of state.
        double reference_temperature;
        double reference_pressure;

        // Rheological properties.
        double eta_0;
        double xi_0;
        double eta_f;
        double thermal_viscosity_exponent;
        double thermal_bulk_viscosity_exponent;
        double alpha_phi;

        // Transport properties that are not computed from the equation of state.
        double thermal_conductivity;
        double reference_permeability;

        // Parameters controlling melting and solidification of melt.
        bool include_melting_and_freezing;
        double melting_time_scale;

        // Parameters defining the molar composition of the two endmember compositions we use
        // in the melting model.
        const double molar_MgO_in_Mg_mantle_endmember = 0.581;
        const double molar_SiO2_in_Mg_mantle_endmember = 0.419;
        const double molar_FeO_in_Fe_mantle_endmember = 0.908;
        const double molar_SiO2_in_Fe_mantle_endmember = 0.092;

        // Parameters describing the melting properties of the two endmembers of the melting model.
        const double melting_reference_pressure = 120.e9;

        // reference melting temperature for Fe and Mg mantle endmember at the reference pressure
        double Fe_mantle_melting_temperature;
        double Mg_mantle_melting_temperature;

        // molar entropy change of melting in J/mol K
        const double Fe_mantle_melting_entropy = 33.77;
        const double Mg_mantle_melting_entropy = 34.33;

        // molar volume change of melting of solid Fe and Mg mantle endmember in m3/mol
        const double Fe_mantle_melting_volume = 1.51e-07;
        const double Mg_mantle_melting_volume = 9.29e-08;

        // Number of moles of atoms mixing on pseudosite in mantle lattice (empirical model fitting the full Boukare model).
        double Fe_number_of_moles;
        double Mg_number_of_moles;

        // Indices for the endmembers in the equation of state.
        unsigned int febdg_idx;
        unsigned int mgbdg_idx;
        unsigned int wus_idx;
        unsigned int per_idx;
        unsigned int femelt_idx;
        unsigned int mgmelt_idx;


        // Parameter describing if an endmember in the equation of state is solid or molten.
        struct EndmemberState
        {
          enum Kind
          {
            solid,
            melt
          };
        };

        std::vector<typename EndmemberState::Kind> endmember_states;


        // Material properties of the different endmembers of the equation of state.
        struct EndmemberProperties
        {
          EndmemberProperties(const unsigned int n_endmembers);

          std::vector<double> volumes;
          std::vector<double> gibbs_energies;
          std::vector<double> entropies;
          std::vector<double> thermal_expansivities;
          std::vector<double> bulk_moduli;
          std::vector<double> heat_capacities;
        };


        virtual
        void
        fill_endmember_properties (const typename Interface<dim>::MaterialModelInputs &in,
                                   const unsigned int q,
                                   EndmemberProperties &properties) const;


        virtual
        double
        endmember_thermal_energy (const double temperature,
                                  const unsigned int endmember_index) const;


        virtual
        double
        endmember_molar_heat_capacity (const double temperature,
                                       const unsigned int endmember_index) const;

        virtual
        double
        endmember_thermal_pressure (const double temperature,
                                    const unsigned int endmember_index) const;

        virtual
        double
        endmember_enthalpy_thermal_addition (const double temperature,
                                             const unsigned int endmember_index) const;

        virtual
        double
        endmember_entropy_thermal_addition (const double temperature,
                                            const unsigned int endmember_index) const;


        virtual
        void
        convert_composition_to_fraction_of_endmembers (const double temperature,
                                                       const double molar_Fe_in_solid,
                                                       const double molar_Fe_in_melt,
                                                       const std::vector<double> &endmember_gibbs_energies,
                                                       std::vector<double> &endmember_mole_fractions_per_phase,
                                                       double &molar_bridgmanite_in_solid) const;


        virtual
        double
        compute_melt_molar_fraction (const double porosity,
                                     const double bridgmanite_molar_fraction_in_solid,
                                     EndmemberProperties &properties,
                                     const std::vector<double> &endmember_mole_fractions_per_phase) const;


        virtual
        double
        assert_update_is_within_0_and_1 (const double value,
                                         const double change_of_value) const;


        virtual
        double
        melt_fraction (const double temperature,
                       const double pressure,
                       const double bulk_composition,
                       double &molar_volatiles_in_melt,
                       double &solid_composition,
                       double &melt_composition) const;
    };

  }
}

#endif