THERMOCALC-like output

If verbose is set to 1:

--Verb=1

a file named _thermocalc_style_output.txt containing the information of the stable phase equilibrium is saved in ./output/ directory.

MATLAB output

If:

--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 [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 `[kbar]`
double	T	Temperature `[C]`
double *	bulk	system bulk composition `[mol fraction]`
double *	bulk_wt	system bulk composition `[wt fraction]`

System information

`sb`
data type	variable name	definition
double	entropy	system entropy `[J/K]`
double	enthalpy	system enthalpy `[J]`
double	bulkMod	system bulk modulus `[GPa]`
double	shearMod	system shear modulus `[GPa]`
double	bulkModulus_M	melt bulk modulus `[GPa]`
double	bulkModulus_S	solid bulk modulus `[GPa]`
double	shearModulus_S	solid shear modulus `[GPa]`
double	Vp	system P-wave velocity `[km/s]`
double	Vs	system S-wave velocity `[km/s]`
double	Vp_S	solid P-wave velocity `[km/s]`
double	Vs_S	solid S-wave velocity `[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 `[mol fraction]`
double *	ph_frac_wt	stable phases fractions `[wt fraction]`
int *	ph_type	stable phase type: 0 -> pure phase, 1 -> solution phase
int *	ph_id	stable phase id `[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 `[J]`
double	deltaG	ΔG between solution phase and Gibbs-hyperplane `[J]`
double	V	molar volume of the solution phase `[cm^3/mol]`
double	alpha	thermal expansivity `[1/K]`
double	cp	heat capacity `[kJ/K]`
double	rho	density `[kg/m3]`
double	entropy	entropy `[J/K]`
double	enthalpy	enthalpy `[J]`
double	bulkMod	bulk modulus `[GPa]`
double	shearMod	shear modulus `[GPa]`
double	Vp	P-wave velocity `[km/s]`
double	Vs	S-wave velocity `[km/s]`
double *	compVariables	compositional variables
double *	Comp	solution phase composition `[mol fraction]`
double *	Comp_wt	solution phase composition `[wt fraction]`
char **	emNames	end-members name
double *	emFrac	end-members fractions `[mol fraction]`
double *	emFrac_wt	end-members fractions `[wt fraction]`
double *	emChemPot	end-members chemical potential `[J]`
double **	emComp	end-members composition `[mol fraction]`
double **	emComp_wt	end-members composition `[wt fraction]`