.. MAGEMin documentation THERMOCALC-like output ====================== If ``verbose`` is set to 1: .. code-block:: shell --Verb=1 a file named ``_thermocalc_style_output.txt`` containing the information of the stable phase equilibrium is saved in ``./output/`` directory. | .. _MATLAB-target: MATLAB output ============= If: .. code-block:: shell --out_matlab=1 a file named ``_matlab_output.txt`` containing the information of the stable phase equilibrium is saved in ``./output/`` directory. This file, although similar to ``_thermocalc_style_output.txt`` in structure, this option saves the result of the minimization in more human friendly units: phase fraction and composition are expressed in :literal:`[wt fraction]`. Note that this output is used by the Matlab notebook ``MAGEMin_EquilibriumPath.mlx`` developped by Dr. Tobias Keller (tobias.keller@erdw.ethz.ch) and added to MAGEMin in version v1.2.4. | As a nested structure ===================== Stable phase equilibrium and related thermodynamically derived parameters such as density are automatically saved as a nested structure containing the information about the system. The nested structure is defined as a ``stb_systems`` type and contains the following informations Computation information *********************** +--------------------------------------------------------------------------------------------------------------+ | ``sb`` | +---------------+-------------------+--------------------------------------------------------------------------+ | **data type** | **variable name** | **definition** | +---------------+-------------------+--------------------------------------------------------------------------+ | char * | MAGEMin_ver | MAGEMin version used for calculation | +---------------+-------------------+--------------------------------------------------------------------------+ | int | nOx | number of oxides | +---------------+-------------------+--------------------------------------------------------------------------+ | int | n_iterations | number of iterations | +---------------+-------------------+--------------------------------------------------------------------------+ | double | bulk_res_norm | system mass constraint residual norm | +---------------+-------------------+--------------------------------------------------------------------------+ | char ** | oxides | oxide names | +---------------+-------------------+--------------------------------------------------------------------------+ | double | P | Pressure :literal:`[kbar]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | T | Temperature :literal:`[C]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | bulk | system bulk composition :literal:`[mol fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | bulk_wt | system bulk composition :literal:`[wt fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ System information ******************* +---------------+-------------------+-------------------------------------------------------------------------+ | ``sb`` | | | +---------------+-------------------+-------------------------------------------------------------------------+ | **data type** | **variable name** | **definition** | +---------------+-------------------+-------------------------------------------------------------------------+ | double * | gamma | chemical potential of the pure components :literal:`[Gibbs hyperplane]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | G | system Gibbs energy :literal:`[J]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | V | system molar volume :literal: `[cm^3/mol]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | rho | system density :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double * | bulk_S | solid agregate bulk composition :literal:`[mol fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double * | bulk_S_wt | solid agregate bulk composition :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | frac_S | solid agregate fraction :literal:`[mol fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | frac_S_wt | solid agregate fraction :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | rho_S | solid agregate density :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double * | bulk_M | melt bulk composition :literal:`[mol fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double * | bulk_M_wt | melt bulk composition :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | frac_M | melt fraction :literal:`[mol fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | frac_M_wt | melt fraction :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | rho_M | melt density :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double * | bulk_F | fluid bulk composition :literal:`[mol fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double * | bulk_F_wt | fluid bulk composition :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | frac_F | fluid fraction :literal:`[mol fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | frac_F_wt | fluid fraction :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ | double | rho_F | fluid density :literal:`[wt fraction]` | +---------------+-------------------+-------------------------------------------------------------------------+ +--------------------------------------------------------------------------------------------------------------+ | ``sb`` | +---------------+-------------------+--------------------------------------------------------------------------+ | **data type** | **variable name** | **definition** | +---------------+-------------------+--------------------------------------------------------------------------+ | double | entropy | system entropy :literal:`[J/K]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | enthalpy | system enthalpy :literal:`[J]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | bulkMod | system bulk modulus :literal:`[GPa]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | shearMod | system shear modulus :literal:`[GPa]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | bulkModulus_M | melt bulk modulus :literal:`[GPa]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | bulkModulus_S | solid bulk modulus :literal:`[GPa]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | shearModulus_S | solid shear modulus :literal:`[GPa]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | Vp | system P-wave velocity :literal:`[km/s]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | Vs | system S-wave velocity :literal:`[km/s]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | Vp_S | solid P-wave velocity :literal:`[km/s]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | Vs_S | solid S-wave velocity :literal:`[km/s]` | +---------------+-------------------+--------------------------------------------------------------------------+ Phase proportions ***************** +--------------------------------------------------------------------------------------------------------------+ | ``sb`` | +---------------+-------------------+--------------------------------------------------------------------------+ | **data type** | **variable name** | **definition** | +---------------+-------------------+--------------------------------------------------------------------------+ | int | n_ph | total number of predicted stable phases | +---------------+-------------------+--------------------------------------------------------------------------+ | int | n_PP | number of predicted pure phases | +---------------+-------------------+--------------------------------------------------------------------------+ | int | n_SS | number of predicted solution phases | +---------------+-------------------+--------------------------------------------------------------------------+ | char ** | ph | stable phases names | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | ph_frac | stable phases fractions :literal:`[mol fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | ph_frac_wt | stable phases fractions :literal:`[wt fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ | int * | ph_type | stable phase type: 0 -> pure phase, 1 -> solution phase | +---------------+-------------------+--------------------------------------------------------------------------+ | int * | ph_id | stable phase id :literal:`[to retrieve individual phase properties]` | +---------------+-------------------+--------------------------------------------------------------------------+ | stb_SS_phase | SS | structure holding solution phases information | +---------------+-------------------+--------------------------------------------------------------------------+ | stb_PP_phase | PP | structure holding pure phases information | +---------------+-------------------+--------------------------------------------------------------------------+ Solution phases information *************************** +--------------------------------------------------------------------------------------------------------------+ | ``sp[0].SS[n_SS].`` | +---------------+-------------------+--------------------------------------------------------------------------+ | **data type** | **variable name** | **definition** | +---------------+-------------------+--------------------------------------------------------------------------+ | int | n_xeos | number of compositional variables | +---------------+-------------------+--------------------------------------------------------------------------+ | int | n_em | number of end-members | +---------------+-------------------+--------------------------------------------------------------------------+ | double | f | normalization factor | +---------------+-------------------+--------------------------------------------------------------------------+ | double | G | Gibbs energy of solution phase :literal:`[J]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | deltaG | ΔG between solution phase and Gibbs-hyperplane :literal:`[J]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | V | molar volume of the solution phase :literal:`[cm^3/mol]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | alpha | thermal expansivity :literal:`[1/K]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | cp | heat capacity :literal:`[kJ/K]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | rho | density :literal:`[kg/m3]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | entropy | entropy :literal:`[J/K]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | enthalpy | enthalpy :literal:`[J]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | bulkMod | bulk modulus :literal:`[GPa]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | shearMod | shear modulus :literal:`[GPa]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | Vp | P-wave velocity :literal:`[km/s]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | Vs | S-wave velocity :literal:`[km/s]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | compVariables | compositional variables | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | Comp | solution phase composition :literal:`[mol fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | Comp_wt | solution phase composition :literal:`[wt fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ | char ** | emNames | end-members name | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | emFrac | end-members fractions :literal:`[mol fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | emFrac_wt | end-members fractions :literal:`[wt fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | emChemPot | end-members chemical potential :literal:`[J]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double ** | emComp | end-members composition :literal:`[mol fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double ** | emComp_wt | end-members composition :literal:`[wt fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ Solution phases information *************************** +--------------------------------------------------------------------------------------------------------------+ | ``sp[0].PP[n_PP].`` | +---------------+-------------------+--------------------------------------------------------------------------+ | **data type** | **variable name** | **definition** | +---------------+-------------------+--------------------------------------------------------------------------+ | double | f | normalization factor | +---------------+-------------------+--------------------------------------------------------------------------+ | double | G | Gibbs energy of pure phase :literal:`[J]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | deltaG | ΔG between pure phase and Gibbs-hyperplane :literal:`[J]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | V | molar volume of the pure phase :literal:`[cm^3/mol]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | alpha | thermal expansivity :literal:`[1/K]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | cp | heat capacity :literal:`[kJ/K]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | rho | density :literal:`[kg/m3]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | entropy | entropy :literal:`[J/K]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | enthalpy | enthalpy :literal:`[J]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | bulkMod | bulk modulus :literal:`[GPa]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | shearMod | shear modulus :literal:`[GPa]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | Vp | P-wave velocity :literal:`[km/s]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double | Vs | S-wave velocity :literal:`[km/s]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | Comp | pure phase composition :literal:`[mol fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+ | double * | Comp_wt | pure phase composition :literal:`[wt fraction]` | +---------------+-------------------+--------------------------------------------------------------------------+