TABULATE_DERIVATIVES
This command is for the TABULATE_REACTION (TAB) module.
This command is mainly for system debugging purposes and for experienced users. It automatically calculates all partial derivatives for a pure phase or solution phase at a given composition.
This is not the same as the chemical potential.
Before using this command, the system must be defined and thermodynamic data retrieved from an appropriate solution database in the TDB module. The phase name can be given in either upper, lower or mixed cases, and can be abbreviated until it is unique, e.g. fcc, BCC, cem, Liq, etc. as the SSOL database is used for the tabulations, or GAS, FE-S, wustite, Fe2O3-hem, etc. as the SSUB database is used. The module then optionally goes through a specific sublattice or all the possible sublattices for the specified phase, as well as through the whole framework of a currently defined system (including all the defined elements/species, as well as the default defined vacancy and electron if necessary for the current database), when it prompts for inputs of site fractions for various species possibly occupying such sublattices. Therefore, thermodynamic properties can be tabulated for a pure phase, or for a solution phase as a pure end-member (with a composition definition for the corresponding non-interacting species on all necessary sublattices in the end-member), or for a solution phase as a real solution (with a composition definition for related interacting species on all necessary sublattices in the solution).
Syntax |
tabulate_derivatives |
Prompts |
Phase name /XXXX/: <Name of the phase> Specify the phase name of a pure phase or a solution phase.
For a pure phase (such as The sum of input site fractions must not exceed unity. |
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Temperature /2000/: <Temperature of interest, in K> Specify the temperature of interest in K. |
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Pressure /100000/: <Pressure of interest, in pa> Specify the pressure of interest in Pa. |