DEFINE_DIAGRAM

This allows automatic calculation and plotting of a diagram with a single command. It is the same as the DEFINE_MATERIAL command up to when the first equilibrium is calculated. The alloy OPTION feature is also available in this command to specify alloying compositions for a special alloy predefined by the OPTION keyword in a selected database (e.g. the TCNI Ni-based Superalloys Database).

Use this command to calculate all types of phase diagrams after specifying all composition value and an initial temperature (if temperature is used as an axis). However, for binary and ternary diagrams, the special BIN and TERN modules may be preferred.

It then lists all the independent variables for the defined system (i.e. temperature and the components) and asks for a variable as the X-axis. You must also specify a maximum and minimum for the X-axis. The second axis (Y-axis) can be another composition (or the temperature if that is not on the X-axis) from the independent variable list. The program then calculates and plots a phase diagram, as there are two independent quantities on the axes.

Alternatively, select a dependent quantity as the Y-axis variable from the second list on screen (e.g. the amount of all phases, composition of a specific phase, or fractions of a component in all phases), and the program calculates and plots how this quantity depends on the condition on the X-axis. This is a property diagram.

This command ends up within the POST module monitor. You can refine the calculated phase diagram or property diagram.

Moreover, many more property diagrams with axes other than compositions can also be plotted (after the calculation), using SET_AXIS_VARIABLE in the sequent POST monitor.

Syntax	DEFINE_DIAGRAM
Prompts	These prompts are given: Same elements as before /Y/? Mole percent of <Element> /##/: <Value> or Mass percent of <Element> /##/: <Value> Database /ABCDE/: <Database name> Major element or alloy: <Element name> Composition in mass (weight) percent? /Y/: 1st alloying element: <Element name> Mass (weight) percent: <Amount of the above specified element> 2nd alloying element: <Element name> Next alloying element: <Element name> Mass (weight) percent: <Amount of the above specified element> Temperature (c) /1000/: <Temperature of interest in oc> Reject phase(s) /none/: <List of phase(s) to be rejected> Restore phase(s) /none/: <List of phase(s) to be restored> OK? /Y/: <Y or N> Should any phase have a miscibility gap check? /N/: Phase with miscibility gap: <phase name> Major constituent(s) for sublattice #: /aa/: <Constituent(s)> Phase with miscibility gap: <Phase name> The first equilibrium is calculated, as with DEFINE_MATERIAL. Then a list of all independent conditions suitable to be chosen as X/Y-axis variables is given by the program.
	Quit? /Y/: <Y or N> This question is asked only when the axis variables are already defined, or if DEFINE_DIAGRAM is used. It then offers an opportunity to quit (Y) the calculation or to continue (N) the calculation but by defining other axes.
	Give the number of the condition to vary /1/: <A condition index> Select one of the independent conditions by giving its index on the condition list as the X-axis variable.
	Minimum value /XXX/: <minimum value for X-axis> Specify the minimum value of the chosen X-axis variable. A default value is shown automatically by the program; press <Enter> to accept it or input another value.
	Maximum value /YYY/: <maximum value for X-axis> Specify the maximum value of the chosen X-axis variable. A default value is shown automatically by the program; press <Enter> to accept it or input another value. Then another list with some dependent quantities is given by the program, which can be selected as the Y-axis variable.
	Give the number of the quantity on the second axis /#/: <##> Select one of the independent conditions or dependent quantities as the Y-axis variable, by giving its corresponding index given on the condition lists. It must be different from the X-axis variable already selected. If selecting one of dependent quantities (by giving the corresponding number from the second list) as the Y-axis, then a property diagram is to be automatically calculated (through a normal stepping procedure) and generated. For `composition of a phase` the phase name is asked for further specification subsequently. If selecting any of the other independent variables (conditions) on the first list as the Y-axis, then a phase diagram is automatically calculated (through a mapping procedure) and plotted.
	Name of phase: /ABC/: <phase name> This is prompted only in case of that the `composition of a phase` is selected as the Y-axis variable. The phase name for which the composition varied along with X-axis variable should be specified.
	Multiple start points? /Y/: By default, the program automatically generates and uses multiple start points for mapping the defined phase diagram.
	Save file /Result/: <File name> The file name where the calculations are stored (saved as a *.POLY3 file) should be specified; the default file name is `RESULT.POLY3`. Linux and Mac are case sensitive so ensure you enter `.POLY3`.