Single Phase - Specifying the Thermodynamic System

Thermo‑Calc Console Mode has several modules used for different purposes. In order to define the thermodynamic system the DATABASE_RETRIEVAL module is used.

GOTO_MODULE <MODULE>

goto_module database_retrieval

There are many databases for different purposes and material types. In this example the fedemo database is used. This is the thermodynamic iron demonstration database.

SWITCH_DATABASE <DATABASE>

switch_database fedemo

Determine what elements to use in the simulation, in this case Fe and Ni.

DEFINE_SYSTEM <LIST OF ELEMENTS>

define_system fe,ni

Only the FCC_A1 phase takes part in this simulation and therefore all phases are initially rejected (the wildcard * means all phases in this context) and then, with the next command, the FCC_A1 phase is restored.

REJECT <ELEMENTS, SPECIES, PHASES, CONSTITUENT OR SYSTEM> <LIST OF THE RELEVANT TYPE>

reject phases *

RESTORE <ELEMENTS, SPECIES, PHASES OR CONSTITUENTS> <LIST OF THE RELEVANT TYPE>

restore phases fcc_a1

The thermodynamic system now consists of the elements Fe and Ni and the fcc_a1 phase.

To actually read the data from file into computer memory the GET_DATA command must be executed.

GET_DATA

get_data

At this stage only the thermodynamic data is defined and read. The kinetic data (mobilities) are, in this case, stored in another database. This is normally the case though it is possible to have both thermodynamic and kinetic data in a single database.

To add data from a different database the APPEND_DATABASE command is used. The kinetic data in this example is stored in the mfedemo database. This is the kinetic iron demonstration database.

APPEND_DATABASE <DATABASE>

append_database mfedemo

The same sequence of commands used for thermodynamic data is used to read kinetic data from this database.

define_system fe,ni

reject phases *

restore phases fcc_a1

get_data