Ternary Module
The TERNARY module allows ternary phase diagrams (ie for three component systems) to be calculated and plotted for a variety of temperatures. The TERNARY module uses MULTIPHASE to carry out the calculation of phase equilibria and as such allows a wide combination of phases such as alloys, molten salts, gases, aqueous solutions, slags, mattes and pure stoichiometric substances.
Data for the calculations are retrieved either from specified databases or from a datafile prepared in advance. This datafile may be generated from the databases by means of the ACCESS module, by TERNARY itself or it may be constructed using a text editor. The databases available will depend on the installation.
Graphical output is sent both to the screen and to a file so that the contents can be routed to a local plotter, either from within the program or by using operating system commands. The numerical results of the calculations are stored in an automatically created ternary results file. Examples of calculated phase diagrams are given below.
Data for the calculations are retrieved either from specified databases or from a datafile prepared in advance. This datafile may be generated from the databases by means of the ACCESS module, by TERNARY itself or it may be constructed using a text editor. After the temperature has been fixed and an initial composition has been chosen either by means of the graphics cursor or use of the SET command, the calculation and plotting are entirely automatic; a complete plot, consisting of the calculated tie lines and fitted phase boundaries, is guaranteed if the starting point is well chosen and all two- and three- phase regions are adjacent. With less straightforward diagrams, some judgement is required as to whether:
(a) the starting point is appropriate, (b) the diagram is really complete after the automatic plotting process has terminated and (c) whether a search for miscibility gaps should be carried out during the calculations.
The program allows the exclusion of some phases from the equilibrium system, so that metastable systems can be investigated.
The numerical results of the calculations for each diagram are automatically stored in a ternary results file. This allows diagrams to be replotted with the option to rearrange the order of the components and to magnify a portion of the diagram for detailed study of a particular area. A facility for labelling phase fields also exists, and further annotation or experimental data may be superimposed on a replotted diagram from information stored in a data file.
Figure 1.1 Ternary isothermal section for the CaO-SiO2-Al2O3 system calculated for 1723 K.
Figure 1.2 Ternary isothermal section for the Fe-Cr-Ni system calculated for 1200 K.
Figure 1.3 Ternary isothermal section for the KCl-CaCl2-ZnCl2 system calculated for 715 K.
Figure 1.4 Ternary isothermal section for the Fe-Cr-Mo system calculated for 1373 K.
Figure 1.5 Fe rich portion of the Ternary isothermal section for the Fe-Cr-Mo system calculated for 1373 K.
Summary of Commands
DEFINE- allows the user to define the system to be studied in terms of the three components. In one mode, the data are retrieved from specified databases; in the alternative mode the data are read from a previously compiled file. When a database search has been performed, the data for the system under study are written to a user-defined or default file. The file name together with the date and time of plotting are displayed in the top left hand corner of the finished diagram.
LIST-
displays on the screen the current definition of the problem in terms of:
- elements, components and phases present.
- temperature and pressure/volume set by the user.
- whether the diagram is to be plotted in terms of mole or mass fraction and the starting compositions for calculations if defined using the SET command.
CLASSIFY- allows the status of each phase and substance to be classified as NORMAL (present) or ABSENT for the purposes of a subsequent calculation. This can be useful in studying metastable phases. The number of miscibility gaps potentially present may also be specified.
SET- allows the user to specify the temperature and pressure to be used for the calculation, and whether the ternary plot produced is to be calibrated in mass fraction or mole fraction. A composition may also be specified, in terms of mole fraction or mass fraction, which acts as either the start point for phase diagram calculations or as the centre of any replotted magnified diagram.
COMPUTE- initiates the computation of the ternary diagram at the temperature specified in SET TEMPERATURE. If a starting composition has not already been set, the graphics cursor will appear and should be moved to the required starting point. The calculation and plotting of the diagram is entirely automatic for straightforward systems. The graphics cursor reappears on completion of the plot and, if desired, may be used to label the phase fields or to restart the calculation in a different region of the diagram. Output is sent simultaneously to the screen and a system scratch file. Hard copy output can be obtained by using the command LASER which copies the contents of this file to your local plotting device.
REPLOT- allows a previously calculated diagram to be replotted at the terminal from tie line information stored in a ternary results file. Various options are available to allow magnification of a chosen portion of the diagram, rearrangement of the component axes, selection of weight or mole fraction composition scale and the addition of labelled experimental data and other annotation stored in a file.
RETURN- takes the user out of TERNARY back to the module level.
<"Macro name">- runs a previously written macro by specifying the name of the file where it has been previously stored. It can also be used to pass commands through to the operating system, for example to obtain printed output.
Option Definitions
4.1 Define
Function: allows the user to define the system to be studied: in one mode, the data are retrieved from specified databases; in the alternative mode, the data are read from a previously compiled file. When a database search has been performed, the data for the system under study are written to a user-defined or system default file.
Parameters: data_input_file output_data/results system source
Defaults: data_input_file = <"def.mpi">
output_data/results = <"def">
source =
Examples: define data="fecrmo.dat" ! define data=default ! define system="KCl,CaCl2,ZnCl2" output="dump" ! define system="Al,Si,Zn" source=demo_1 ! define data="terslag" !
Parameter values:
DATA_INPUT_FILE takes the values <"filename">/DEFAULT
If the DEFINE statement contains a reference to a DATA_INPUT_FILE the program reads the required data from the specified datafile. Such a datafile could have been created in a previous run of MULTIPHASE, ACCESS or TERNARY. If DATA=DEFAULT is used, then the data are read from the last datafile generated with the default name.
OUTPUT_DATA/RESULTS takes the value <"file root">
This parameter specifies the root for a number of files which may be created and used during subsequent calculations:
a) a single file with the extension ".mpi" to which the data resulting from the database search are to be sent, b) a single file with extension ".mpr" to which certain MULTIPHASE diagnostic information is to be written, and c) files with extension ".tnr" in which are stored the results of calculations for a particular isothermal section
If a system is to be defined this parameter should be used in the same DEFINE statement that contains the SYSTEM specification. Use on its own at any other time will automatically load in data from the default data input file ("def.mpi"). If no output file root is defined then the data are written to a results file whose name is based upon the root of data input file.
SYSTEM takes the value <"component list">
The SYSTEM parameter is used to define the components of the system to be studied prior to the search of one or more databases. Components may be elements, compounds or charged species. The best choice of components will depend on the models used to represent the thermodynamic data. Details as to how components may be specified can be found in the handbook to the ACCESS module.
DEFINE SYSTEM causes the program to search the list of databases specified by use of the SOURCE parameter, for the substances that are linear combinations of the components DEFINEd. These are written to a datafile based upon the OUTPUT_DATA/RESULTS file root and then loaded into memory.
SOURCE takes the values ALL/
This defines the databases to be searched in the specified order. It is recommended that the SYSTEM and SOURCE parameters are set within the same DEFINE statement. If the SOURCE parameter is assigned a value before a DEFINE SYSTEM command is issued the default data input file is also loaded. If a value for the SOURCE parameter is not specified the first database in the database menu is searched when the SYSTEM is defined.
<database list>
a user-defined list consisting of any of the databases appearing in the database menu.
<"database path">
the path of a database not on the database list.
ALL this specifies that the complete list of databases is in the order in which they appear in the database menu.
NONE_BUT <database list>
clears any previous list and defines a new one.
General comments:
When the DEFINE SYSTEM command is executed, the databases specified by use of the SOURCE parameter are searched in the specified order for all the substances that are linear combinations of the components defined by the SYSTEM. For a large number of components, the number of substances retrieved may easily run to tens, if not hundreds, of species. TERNARY is configured to deal with at least 200 substances, the actual limits depending on the type of computer being used. The limits for a particular version of MTDATA can be inspected by using the LIMITS command of the UTILITY module. If the number of substances is larger than can be supported by the TERNARY module it is better practice to use the ACCESS module to perform a preliminary screening of species, and write a reduced substance list to a file. This may then be read by the TERNARY module using the DEFINE DATA command.
Another problem that arises from the database searches is that of duplicate data sets. A search of the first database on the list will probably locate the majority of datasets generated from the list of components defined by the SYSTEM. Substances located in this way for the first time are added to the MULTIPHASE DATAFILE and flagged as NORMAL - ie present. The search of the next database on the list will locate data sets of two types:
(a) those for substances that have been located for the first time. Data for these substances are written to the file and flagged as NORMAL - as before.
(b) those for substances that have already been located in the search of the first database. Data for these substances are not written to the file.
The same strategy applies to interaction between substances. This strategy of writing data sets to the file only for those substances that are located for the first time, ie those that have been classified as NORMAL, means that very few data from databases low in the database list will be retrieved. If you wish to select datasets for substances on an individual, rather than on a first-found basis, then again you should use the ACCESS module to produce the datafile which can be read in via the DEFINE DATA command.
A relationship exists between ACCESS and TERNARY in terms of the datafiles that are generated. The purpose of using ACCESS is to perform a preliminary review of the data and to enable phases and/or substances to be excluded from the MULTIPHASE input data file created so that it is suitable, in size and form, for use by TERNARY and other MTDATA modules. The recommended method for terminating an ACCESS session is to define the name of a file to which the edited data may be SAVEd and then to issue the SAVE command. At a later date the file may subsequently be read by the DEFINE DATA statement in TERNARY. If such a filename has not been defined within the ACCESS module when the SAVE command is issued, the data are SAVEd to a default file. These data can be retrieved in TERNARY by the command:
define data=default !
This procedure is to be recommended only if the ACCESS and TERNARY modules are used subsequently within the same session of MTDATA. Otherwise, the default datafile is in danger of being overwritten by a similar use of the same facility by the same user or others using the same login name.
4.2 List
Function: displays on the screen the current status of the system in terms of: a) which elements, components and phases are present b) temperature and pressure/volume SET by the user c) whether the diagram is to be plotted in terms of mole or mass fraction. d) the component amounts for a starting composition for COMPUTE where these have been entered using the SET command rather than the graphics cursor. e) the component amounts for the centre of a magnified area in REPLOT
Parameters: system
Defaults: none
Examples: list system = elements substances ! list system = components settings phases !
Parameter values:
SYSTEM takes the values ELEMENTS/COMPONENTS/PHASES/ SUBSTANCES/ UNARIES/ SETTINGS/ALL
ELEMENTS displays a list of elements present in the chosen system. This may be useful if the components are non-elemental.
COMPONENTS If the system has been defined using DEFINE DATA_INPUT_FILE, then the output will look like:
NUMBER COMPONENT STATUS AMOUNT
1 KCl NORMAL undefined
2 CaCl2 NORMAL undefined
3 ZnCl2 NORMAL undefined
The third and fourth column headings need some explanation. The STATUS of every component is constrained to NORMAL by the DEFINE statement and cannot be altered by CLASSIFY as it can in the MULTIPHASE module. The AMOUNT column will display the component amounts if these have been entered using the SET command. After exiting from the COMPUTE command the amounts are reset and become undefined.
SUBSTANCES displays the substances that could possibly be present at equilibrium as obtained either from a database search or from the DATA_INPUT_FILE:
NUMBER SUBSTANCE STATUS
1 Al<FCC_A1> NORMAL
2 Si<FCC_A1> NORMAL
3 Zn<FCC_A1> NORMAL
4 Al<HCP_A3> NORMAL
5 Zn<HCP_A3> NORMAL
6 Al<LIQUID> NORMAL
7 Si<LIQUID> NORMAL
8 Zn<LIQUID> NORMAL
9 Si<BCC_A2> NORMAL
10 Si<DIAMOND_A4> NORMAL
Substances are constrained to be NORMAL (present) when the system is initially DEFINED, but they may temporarily removed by reCLASSIFYing them as ABSENT.
UNARIES displays a list of the unaries in the system as defined, together with the name of the database they came from and the temperature range applicable to their data. In many circumstances the list of unaries and substances are identical. However a difference arises for some of the more complicated phases which may be modelled in terms of sublattices - the list of substances includes each species on each sublattice separately. In contrast the unaries contain combinations of species to make up entities for which data can be assigned.
PHASES displays all phases that could possibly be present at equilibrium:
NUMBER PHASE STATUS MODEL
1 FCC_A1 NORMAL REDLICH-KISTER
2 HCP_A3 NORMAL REDLICH-KISTER
3 LIQUID NORMAL REDLICH-KISTER
4 BCC_A2 NORMAL PURE SUBSTANCE
5 DIAMOND_A4 NORMAL PURE SUBSTANCE
The MODEL column indicates how the program deals with interactions between substances in the same phase. In the examples above, PURE SUBSTANCE indicates no solution while for the liquid, hcp and fcc phases the model taken is REDLICH-KISTER in this particular case. An IDEAL GAS would indicate no non-ideal interactions. Other models supported by TERNARY and MTDATA as a whole include a very general multiple sublattice model, models for slag phases, ionic liquids, aqueous solutions and polymers.
SETTINGS displays user-defined conditions for which the calculations will be performed.
TEMPERATURE.......: 800.000
PRESSURE..........: 101325.
VOLUME............: undefined
SYSTEM AMOUNT.....: undefined
COMPONENT AMOUNTS.: undefined undefined undefined
SYSTEM MASS.......: undefined
COMPONENT MASSES..: undefined undefined undefined
ALL Entry of ALL is equivalent to entry of COMPONENTS SUBSTANCES ELEMENTS PHASES UNARIES SETTINGS. All are listed.
NUMBER COMPONENT STATUS AMOUNT
1 Al NORMAL undefined
2 Si NORMAL undefined
3 Zn NORMAL undefined
NUMBER SUBSTANCE STATUS
1 Al<FCC_A1> NORMAL
2 Si<FCC_A1> NORMAL
3 Zn<FCC_A1> NORMAL
4 Al<HCP_A3> NORMAL
5 Zn<HCP_A3> NORMAL
6 Al<LIQUID> NORMAL
7 Si<LIQUID> NORMAL
8 Zn<LIQUID> NORMAL
9 Si<BCC_A2> NORMAL
10 Si<DIAMOND_A4> NORMAL
NUMBER PHASE STATUS MODEL
1 FCC_A1 NORMAL REDLICH-KISTER
2 HCP_A3 NORMAL REDLICH-KISTER
3 LIQUID NORMAL REDLICH-KISTER
4 BCC_A2 NORMAL PURE SUBSTANCE
5 DIAMOND_A4 NORMAL PURE SUBSTANCE
TEMPERATURE.......: 800.000
PRESSURE..........: 101325.
VOLUME............: undefined
SYSTEM AMOUNT.....: undefined
COMPONENT AMOUNTS.: undefined undefined undefined
SYSTEM MASS.......: undefined
COMPONENT MASSES..: undefined undefined undefined
General comments:
The information provided by LIST is important for use with the CLASSIFY command, where both SUBSTANCE and PHASE are referred to by the number appearing in the relevant list.
Although parameter values can be given in any order, the output from LIST is in a fixed sequence.
4.3 Classify
Function: allows the status of each phase and substance to be defined for the purposes of a subsequent calculation: the number of miscibility gaps (if any) may also be specified.
Parameters: absent normal miscibility
Defaults: normal=
Examples: classify absent phase(3) 1 2 3
normal substance(1) !
classify absent "co2
Parameter values:
ABSENT, NORMAL take the value [
Something CLASSIFY'd as NORMAL is part of the system, whilst something ABSENT is temporarily excluded from the system until restored.
Substances and phases can all be specified in the same way:
PHASE(), SUBSTANCE() where the subscript * is any valid number or list of numbers obtained from the relevant list, given under the LIST command or * itself. If * is used it refers to all the items in the relevant lists.
Substances may also be specified in two other ways:
(a) by quoting the substance number alone.
(b) by giving the substance name, together with its correct phase label, enclosed in quotes; the correct substance name and phase label can be obtained from the relevant list given under the LIST command. This method of specifying the substance is available only if the components are elements.
MISCIBILITY(*) takes the values
NONE is equivalent to setting <number>=0
General comments:
The ABSENT/NORMAL classification is in effect a toggle which ignores, or includes phases and substances when the calculation is performed. It can be used as many times as is desired on the same entity within the same session. In the context of the TERNARY module the ABSENT classification provides a facility for examining metastable phases.
4.4 Set
Function: allows the user to specify the temperature and pressure to be used for the calculations, and whether the ternary plot produced is calibrated in mass fraction or mole fraction. An initial starting composition in terms of mass fraction or mole fraction may also be set in which case the graphics cursor will not appear until the calculations are complete. Note that for replotting a magnified diagram the centre of the area of interest must be specified as a composition through use of the SET command.
Parameters: temperature pressure n w n() w()
Defaults: pressure=101325 Pa temperature=undefined n=1
Examples: set temperature=1010 ! set w=1 !
Parameter values:
TEMPERATURE takes the value
General Comments
The default calibration on the ternary plot axes is mole fraction. This can be altered to mass fraction by assigning a value to W. Return to the default is accomplished by assigning a value to N. Component amounts greater than unity are normalised to 1 mole (or, if weight fraction is to be used, 1 kg). Note that the ternary results file will store tie line data in a form according to whichever calibration is used. If REPLOT is to be used subsequently to obtain a magnified portion of a diagram the area of interest must be specified by entering a composition using the SET command (see section 4.5).
4.5 Replot
Function: to replot at the terminal a previously calculated diagram from tie line information stored in a ternary results file (filename extension ".tnr"). Options are available to change the order of the components, to magnify portions of the diagram, to superimpose experimental points and to set the composition scale to weight or mole fraction.
Parameters: filename directory experimental_file proportion order_of_components magnification composition_scale
Defaults: (filename = "def.tnr" if default data input file has been used) proportion = all order_of_components = 1_2_3 magnification = 1,1 (composition_scale as in original calculation)
Examples: filename = "fecrmo25.tnr" proportion = half order_of_components = 3_1_2 magnification = 2 4 composition_scale = w !
Parameter values:
FILENAME takes the values <"filename">/default.
The input file for REPLOT is created by the TERNARY module during calculation of a ternary phase diagram. The name of the file has the OUTPUT_DATA/RESULTS file root name followed by a counter and the extension ".tnr" (ternary results file). If a system or ternary input data file has been defined the default ternary results file is the one corresponding to the input data file which has been created most recently.
DIRECTORY gives a directory of ternary results files with the filename extension ".tnr"
EXPERIMENTAL_FILE takes the value <"filename">.
The default filename extension is ".exp".
PROPORTION takes the values ALL/HALF/THIRD.
This represents the proportion of stored tie lines to be plotted on the diagram. This is useful for "tidying up" a diagram if a large number of tie lines are present in the original calculation.
ORDER_OF_COMPONENTS takes the values 1_2_3/1_3_2/2_1_3/2_3_1/3_1_2 /3_2_1.
The integers in each group refer to the component numbers at the bottom left corner of the diagram, the top and the bottom right corner respectively.
MAGNIFICATION takes the values
These two numbers, greater than or equal to 0.25, refer to the magnification with respect to x and y orthogonal axes. The first number gives the required magnification in the x direction and the second in the y direction. Note that the two numbers need not be the same and that the y axis does not correspond to any of the component axes of the triangular diagram. The magnified diagram is centred on a composition specified using the SET command. For example, setting n(1) = 0.2, n(2) = 0.2 and a magnification in each of the x and y directions greater than 1 will produce a diagram consisting of the magnified bottom right corner of the triangle centred on the screen at a point corresponding to the composition set. If no composition is set the replotted diagram is magnified about its centre.
COMPOSITION_SCALE takes the values MOLE_FRACTION/ WEIGHT_FRACTION.
Selection of the appropriate value gives a diagram calibrated as required irrespective of the mode of the original calculation.
General Comments:
If a composition is to be set defining an area of interest for magnification then this must be done before selection of the REPLOT command. The REPLOT parameter list is terminated by "!". If any of the phase fields have been previously labelled using the graphics subcommand L then these labels will reappear in the replotted diagram. Note that it is possible to introduce additional labels under the REPLOT command only via an experimental data file. The format of experimental data files is described in the appendix.
4.6 Compute
Function: initiates the computation of the ternary phase diagram for the temperature and pressure specified in the SET command.
Parameters: diagram_type print_level ternary_step_size triangle_fill
Defaults: diagram_type=ternary print=none ternary_step=0.02 triangle_fill=dots
Examples: compute ter=0.03, print=file !
Parameter values:
DIAGRAM_TYPE takes the values TERNARY/ RECIPROCAL/ AUTOMATIC_TERNARY/ AUTOMATIC_RECIPROCAL
TERNARY selects the calculation of a ternary phase diagram with triangular axes and the calculations initiated by the user.
RECIPROCAL selects the calculation of a reciprocal phase diagram with axes forming a square. The calculations are to be initiated by the user.
AUTOMATIC_TERNARY selects the calculation of a ternary phase diagram with triangular axes. The calculations are carried out automatically.
AUTOMATIC_RECIPROCAL selects the calculation of a reciprocal phase diagram with axes forming a square. The calculations are carried out automatically.
PRINT takes the values NONE/FILE/MOLE_FRACTION/WEIGHT_FRACTION
NONE provides no tabular output of results.
FILE sends standard MULTIPHASE output to a file which can be examined later. For an example and description of this output please see the MULTIPHASE manual.
TERNARY_STEP_SIZE takes the value of
The step size is a measure of spacing between calculated tie lines. A larger number than the default will give a diagram with fewer tie lines and the phase boundaries plotted with less accuracy. A smaller number than the default will have the opposite effect.
TRIANGLE_FILL takes the value NONE/DOTS/SHADED
The parameter SHADED is appropriate for POSTSCRIPT output only.
Operation of the graphics interface
The command style within the COMPUTE option is different from that in the rest of MTDATA because of the way in which the interaction between the host computer and the graphics terminal is handled. The facilities provided are:
(a) Entry to the plotting option : COMPUTE !
This automatically switches to graphics mode provided a suitable terminal, emulator or PC screen is being used. The ternary axes are drawn, calibrated and labelled and, if initial compositions have not already been set, the crosswires or other graphics cursor appears. These are normally controlled by the cursor keys or a mouse.
(b) Drawing the ternary diagram
Unless automatic calculation has been selected, the program requires an initial composition which it obtains either via the SET command or by reading the position of the graphics cursor. Therefore, in the latter case before issuing any of the following commands, the graphics cursor must be positioned in an area of the graph which you suspect to be a two or three phase region.
P or p draws the complete diagram, but does not define the phase boundaries by fitting the tie-line ends.
F or f draws the complete diagram, fitting the boundaries to the tie-line ends.
S or s searches around the edges of the diagram to identify suitable start points for automatic calculation of the isothermal section.
L or l identifies the phases in equilibrium for the composition specified by the cursor position. On depressing a second time after reappearance of the cursor the phase names are printed at the cursor position. If desired the cursor may be moved from its original position and the phase labels written out at a different location of the screen. Labels should only be added after plotting of the whole diagram is complete.
any key other then than A, P, F, S or L will perform a single calculation with the following results:
Phases in Equilibrium Result
one point
two tie line
three triangular boundary of the three
phase region
This feature is particularly useful in searching a ternary diagram for a suitable starting point when you have little initial knowledge of the system.
The separation of two successive tie lines is governed by the TERNARY_STEP parameter.
For use of both P and F, the program starts at the composition specified by either the SET command or the graphics cursor, and continues to calculate boundaries for two and three phase regions, as long as they are contiguous. If there are other two or three phase regions not topologically linked to the phases currently being calculated, then the program has no way of "stepping over" and continuing the calculation. If the calculation stops, leaving a suspiciously large area of single-phase region, then it may be advisable to move the crosswires or cursor into it and continue to examine the phase equilibria manually in a systematic fashion, to verify the absence of two and three-phase regions within it.
When calculating phase diagrams using the TERNARY module it is strongly recommended that the user has calculated previously the three binary sub-systems perhaps using the BINARY module. Inspection of the binary phase diagrams may indicate areas in the ternary diagram not yet completed.
Use of S searches around the edges of the diagram to identify suitable start points for automatic calculation of the isothermal section.
While calculation is in progress, the graphics cursor disappears; it reappears when the calculation has finished and another command can be entered.
(c) Exit from the plotting option: A
General comments:
Output may also be sent to the systems scratch file plotnn.out depending on the HCPY parameter set in the MTSIGNON.TXT initialisation file. Hard copy plots can be obtained by using the command LASER which copies the contents of this file to the local plotting device.
4.8 Return
Function: takes the user out of TERNARY back to the module level.
Parameters: None
Defaults: n/a
Examples: return (Note the absence of !)
Parameter values: n/a
General comments: None
4.9 <"Macro name">
Function: runs a previously written macro by specifying the name of the file where it has been stored; it can also be used to pass commands through to the operating system.
Parameters: None
Defaults: n/a
Examples: "$dir" "calcter" "fecrni" 1500
Parameter values: n/a
Quick reference
DEFINE
Function: allows the user to define the system to be studied: in one mode, the data are retrieved from specified databases; in the alternative mode the data are read from a previously compiled file. In the first case the data for the system under study are written to a user-defined or default datafile.
Parameters: DATA_INPUT_FILE = <"filename">/DEFAULT
OUTPUT_DATA/RESULTS = <"file root">
SYSTEM = <"component list">
SOURCE =
Defaults: OUTPUT_DATA/RESULTS=<"DEFAULT">
DATA_INPUT_FILE=<"DEFAULT.MPI">
SOURCE=
LIST
Function: displays on the screen the current status of the system in terms of : a) which elements, components and phases are present, b) which temperature and volume /pressure has been SET by the user. c) whether the diagram is to be plotted in terms of mole or weight fraction. d) the component amounts for a starting composition for COMPUTE or the centre for a magnified area in REPLOT where these have been entered using the SET command rather than the graphics cursor.
Parameters: SYSTEM= ELEMENTS/COMPONENTS/PHASES/ SUBSTANCES/SETTINGS/ALL
Defaults: NONE
CLASSIFY
Function: allows the status of each phase and substance to be defined for the purposes of a subsequent calculation: the number of miscibility gaps (if any) may also be specified.
Parameters: ABSENT = [PHASE(P)] [SUBSTANCE(S)]
NORMAL = [PHASE(P)] [SUBSTANCE(S)]
MISC(P) =
Defaults: NORMAL=
SET
Function: allows the user to specify which temperature and pressure/volume are to be used for the calculations, and whether the ternary plot produced is calibrated in mass fraction or mole fraction. An initial starting composition in terms of mass fraction or mole fraction may also be set in which case the graphics cursor will not appear until the calculations are complete. Note that for replotting a magnified diagram the centre of the area of interest must be specified as a composition through use of the SET command.
Parameters: TEMPERATURE =
Defaults: PRESSURE=101325 Pa TEMPERATURE=undefined N=1
REPLOT
Function: to replot at the terminal a previously calculated diagram from tie-line information stored in a ternary results file (filename extension ".tnr"). Options are available to change the order of the components, to magnify portions of the diagram, to superimpose experimental points and set the composition scale to weight or mole fraction.
Parameters: FILENAME = <"filename">/DEFAULT
DIRECTORY
EXPERIMENTAL_FILE = <"filename">
PROPORTION = ALL/HALF/THIRD
ORDER_OF_COMPONENTS = 1_2_3/1_3_2/2_1_3/2_3_1/3_1_2/
3_2_1
MAGNIFICATION =
Defaults: FILENAME = <"defaultn.tnr"> if default data input file PROPORTION = ALL ORDER_OF_COMPONENTS = 1_2_3 MAGNIFICATION = 1,1 COMPOSITION_SCALE as in original calculation
COMPUTE
Function: initiates the computation of the ternary diagram at the temperature and pressure/volume specified in the SET command.
Parameters: PRINT = NONE/FILE/MOLE_FRACTION/
WEIGHT_FRACTION
TERNARY_STEP_SIZE =
Defaults: PRINT = NONE TERNARY_STEP_SIZE = 0.02 TRIANGLE_FILL = DOTS
Special graphics commands:
COMPUTE !
P or p draws the complete diagram, but does not define the phase boundaries by fitting the tie-line ends.
F or f draws the complete diagram, fitting the boundaries to the tie-line ends.
A or a
L or l identifies the phases in equilibrium for the composition specified by the cursor position. On depressing a second time after reappearance of the cursor the phase names are printed at the cursor position.
Any other key performs a single calculation.
RETURN
Function: takes the user out of TERNARY back to the module level.
Parameters: NONE
Defaults: n/a
<"Macro name">
Function: runs a previously written macro by specifying the name of the file where it had been previously stored; it can also be used to pass commands through to the operating system.
Parameters: NONE
Defaults: n/a
Summary of commands
TERNARY
Define data_input_file = <"filename"> !
default !
output_data/results = <"file root"> !
system = <"component list"> !
source =
List system = elements ! components ! phases ! substances ! unaries ! settings ! all !
Classify absent = [phase(pe)] !
[substance(se)] !
p = <phase number or name>
pe = <phase number, name, list, * or ALL>
se = <substance number, name, list, * or ALL>
* = all substances or phases
[ ] omission or repetition
Set temperature =
(*) = <component number> to define component mass or amount
Compute diagram_type = ternary !
reciprocal !
automatic_ternary !
automatic_ reciprocal !
triangle_fill = none !
dots !
shaded !
print = none !
file !
mole_fraction !
weight_fraction !
ternary_step_size = default !
Replot filename = <"filename"> !
default !
directory
title_of_plot = <"title"> !
default !
experimental_file = <"filename"> !
proportion = all !
half !
third !
order_of_components = 1_2_3 !
1_3_2 !
2_1_3 !
2_3_1 !
3_1_2 !
3_2_1 !
magnification =
Laser
Return
<"Macro name">