TABULATE_SUBSTANCE

Substance (phase): <Name of the species or phase>

In case of a substance, give its chemical formula, e.g. Fe, H2, C1H6, FeC1, CaC1O3, MgSiO3, etc. When the TABULATE_SUBSTANCE <substance> command sequence is used for the first time in the TAB module, it always uses the SSUB Substances database as the default. If SSUB is not available and a specific database has not been switched on yet, it may prompt to specify an appropriate substance or solution database (e.g. typing SSUB<version number>; SSOL<version number>; TCFE<version number> etc.). Prior to this command, you can also use SWITCH_DATABASE to set the current database. If a solution database is set as the current database, only the neutral species that are valid substance standing by themselves as phases can be tabulated.

Before other prompts, a list of the used database, defined elements, getting-data sequence, references, etc. is displayed on screen. From such information, you know what the TAB module is performing.

In case of a pure stoichiometric phase or a solution phase, give its phase name, e.g. FCC, CEMENTITE, LIQUID, SLAG, AQUEOUS, GAS, Al5Fe2, Fe-S, Wustite, Fe2O3-Hematite, etc.

REMEMBER: It is important that you have already defined the system and gotten thermodynamic data from an appropriate solution database in the TDB module before using this TAB_SUB command. It automatically prompts for other options and necessary inputs for the definition of the composition of the specified phase.

For a pure stoichiometric phase defined with one single sublattice (such as Fe-S, Wustite, and Fe2O3-Hematite), no further composition definition is needed.

For a solution phase defined with one sublattice (such as AQUEOUS solution, GAS mixture and SLAG solution), it requests n-1 site-fraction inputs for the phase constituents (if there are n species in the defined phase within the whole framework of currently defined system, including all the defined elements/species, as well as the default defined vacancy and electron if necessary for the current database); the nth species is automatically assigned as the rest.

The sum of input site fractions must not exceed unity. For example, the following prompts and inputs can be seen for a LIQUID solution phase (from the SSOL database) within the Fe-Cr-Ni-C-N-O framework (Note that by default, the unprompted Ni species is assigned as the rest):

Sum of fractions exceed unity, please reenter

FE /1/: .8

N /1/: .005

For a pure stoichiometric phase defined with two or more sublattices (such as Al5Fe2 inter-metallic stoichiometric phase) and for a solution phase defined with two or more sublattices (such as FCC alloy solution, and ION_LIQ ionic liquid solution, Al5Fe4 inter-metallic solution phase), it first asks for which sublattice the site-fractions of constituents shall be specified: the default value 0 for all possible sublattices, and a given positive number for a specific sublattice (this number must be reasonable for the currently specified phase, i.e. it must be smaller than the total sublattice number of the phase). Then, for the given sublattice or for all sublattices, it prompts for all the necessary inputs of site-fractions for the possible constituents on each sublattice n-1 times if there are n species on such a sublattice in the defined phase; the nth species on each of the sublattices are automatically assigned as the rest. For example, these prompts and inputs can be seen for an FCC solution phase (from the SSOL database) within the Fe-Cr-Ni-C-N-O framework (Note that by default, the unprompted O species on its sublattice 1 and VA on its sublattice 2 is assigned as the rest):

Pressure /100000/: <Pressure of interest, in pa>

Specify the constant pressure condition in Pa.

High temperature limit /298.15/: <T-high, in K>

Specify the ending temperature K.

Output file /Screen/: <Return for screen, or type a file name>

If you type Return for screen a list of basic thermodynamic functions for the chosen substance or for the specified pure or solution phase with the fixed composition is shown up as a table (which is demonstrated in the example outputs given below), and the command is terminated.

If typing a file name, the table is both displayed on screen and saved as an *.EXP or a *.TAB file, and the program further prompts: