MTDATA – Phase Diagram Software from the National Physical Laboratory

 

 

 

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LIST

Function:

displays on the screen the current status of the system in terms of:

(a) which elements, components, substances and phases are present
(b) which temperature, pressures and composition have been set by the user, if any
(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 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

Defaults:

none

Examples:

list system = elements substances !

list system = components settings phases !

Parameter values:

SYSTEM takes the values ELEMENTS/ COMPONENTS/ PHASES/ SUBSTANCES/ SETTINGS/ ALL

ELEMENTS displays a list of elements present in the chosen system. This may be useful if the components are non-elemental.

COMPONENTS The output will typically 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:

        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 be removed by reCLASSIFYing them as ABSENT. 

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 STATUS column indicates whether a phase is constrained to be present in the calculation (NORMAL), ABSENT or potentially contains miscibility gaps. The MODEL column indicates how the program deals with interactions between substances in the same phase. In the examples above, PURE CONDENSED indicates no solution, and for the LIQUID and other phases the model taken is REDLICH-KISTER in this particular case. Other models supported by TERNARY and MTDATA as a whole, include a very general multiple sublattice model and models for slag phases, ionic liquids, aqueous solutions, ideal gases and polymer solutions.

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 PHASES SETTINGS. All are listed.

General comments:

The information provided by LIST is important for use with the CLASSIFY command, where both SUBSTANCE and PHASE may be referred to by the number or name appearing in the relevant list.

Although parameter values can be given in any order, the output from LIST is in a fixed sequence.

 

Updated 2 July 2010