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, unaries and phases are to be considered in the calculations
(b) initial and/or equilibrium quantities set by the user
(c) temperatures and pressures/volumes set by the user.

Parameters:

system

property

Defaults:

none

Examples:

list system = elements substances !

list system = components settings phases !

list property =  gibbs_energy !

list property =  x(Al<FCC_A1>) !

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 The output will typically look like:

NUMBER   COMPONENT    STATUS    AMOUNT     DELTA    REF.P 
  1          H        NORMAL     4.00000
  2          N        NORMAL     1.00000

Components may also be compounds:

NUMBER   COMPONENT    STATUS    AMOUNT     DELTA    REF.P 
  1          KCl      NORMAL    undefined
  2          CaCl2    NORMAL    undefined
  3          ZnCl2    NORMAL    undefined

The 3rd to 6th column headings need some explanation. The STATUS column can have the entries NORMAL/ABSENT/FREE. NORMAL (i.e. present) and ABSENT indicate whether the component is included in the system, irrespective of the original DEFINE SYSTEM command - this adjustment is made using the CLASSIFY option. FREE indicates that the original amount of this component has not been fixed by the user; instead the constraint on this component is exercised by the specification of the equilibrium amount of some related constituent - see "General comments" under SET.

AMOUNT is the number of moles of each component present as determined by the user using the SET option. Note that if the composition had been set in terms of masses the output here will be in the corresponding moles.

DELTA is an incremental amount that is used to start the calculations off, in cases where some component has been CLASSIFY'd as FREE - see CLASSIFY for details. If none of the components have the status FREE this column is blank. The default value chosen by the program is one tenth of the initial amount of the component as specified by the user. REF.P is the reference phase selected for each component through use of the CLASSIFY command. This allows the thermodynamic reference state for each component to be redefined from that implicit in the input datafile eg for calculation of component activities. By default no reference phase is selected.

SUBSTANCES   displays the substances that could possibly be present at equilibrium: 

NUMBER   SUBSTANCE    STATUS/CONSTRAINT
 1       CaCl2           NORMAL
 2       CaCl2<LIQUID>   NORMAL
 3       ClK<LIQUID>     NORMAL
 4       Cl2Zn<LIQUID>   NORMAL
 5       CaCl3K          NORMAL
 6       ClK<HALITE>     NORMAL
 7       Cl4K2Zn         NORMAL
 8       Cl5KZn2         NORMAL
 9       Cl7K3Zn2        NORMAL
10       Cl2Zn           NORMAL

Substances are constrained to be NORMAL (present) when the system is initially DEFINED but, as with COMPONENTS above, they may temporarily be removed by reCLASSIFYing them as ABSENT. In contrast to COMPONENTS, of which the amounts must be defined before a calculation can be performed, no equilibrium amounts need be fixed, although they can be, if desired, using the SET option.

NUMBER   SUBSTANCE      STATUS/CONSTRAINT
 1       C<DIAMOND_A4>     NORMAL
 2       C<GRAPHITE>       NORMAL
 3       C<LIQUID>         NORMAL
 4       Fe<LIQUID>        NORMAL
 5       C<g>              NORMAL
 6       C2<g>             NORMAL
 7       C3<g>             NORMAL
 8       C4<g>             NORMAL
 9       C5<g>             NORMAL
10       C6<g>             NORMAL
11       C7<g>             NORMAL
12       Fe<g>             NORMAL
13       Fe:1<BCC_A2>      NORMAL
14       C:2<BCC_A2>       NORMAL
15       Va:2<BCC_A2>      NORMAL
16       FeC<CBCC_A12>     NORMAL
17       Fe<CBCC_A12>      NORMAL
18       Fe3C<CEMENTITE>   NORMAL
19       FeC<CUB_A13>      NORMAL
20       Fe<CUB_A13>       NORMAL
21       FeC<FCC_A1>       NORMAL
22       Fe<FCC_A1>        NORMAL
23       Fe4C<FE4N>        NORMAL
24       Fe2.2C<FECN_CHI>  NORMAL
25       Fe:1<HCP_A3>      NORMAL
26       C:2<HCP_A3>       NORMAL
27       Va:2<HCP_A3>      NORMAL
28       Fe3C<KSI_CARBIDE> NORMAL
29       Fe5C2<M5C2>       NORMAL
30       Fe7C3<M7C3>       NORMAL
31       Fe3C2<V3C2>       NORMAL
32       Fe20Fe3C6<M23C6>  NORMAL
33       Fe<AL5FE4>        NORMAL

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 to assigned.

UNARY               SOURCE     Tmin/K     Tmax/K
C<DIAMOND_A4>       sgsol      298.15     6000.00
C<GRAPHITE>         sgsol      298.15     6000.00
C<LIQUID>           sgsol      298.15     6000.00
Fe<LIQUID>          sgsol      298.15     6000.00
C<g>                sgsol      298.15     6000.00
C2<g>               sgsol      298.15     6000.00
C3<g>               sgsol      298.15     6000.00
C4<g>               sgsol      298.15     6000.00
C5<g>               sgsol      298.15     6000.00
C6<g>               sgsol      298.15     6000.00
C7<g>               sgsol      298.15     6000.00
Fe<g>               sgsol      298.15     6000.00
Fe:C<BCC_A2:1:3>    sgsol      298.15     6000.00
Fe:Va<BCC_A2:1:3>   sgsol      298.15     6000.00
FeC<CBCC_A12>       sgsol      298.15     6000.00
Fe<CBCC_A12>        sgsol      298.15     6000.00
Fe3C<CEMENTITE>     sgsol      298.15     6000.00
FeC<CUB_A13>        sgsol      298.15     6000.00
Fe<CUB_A13>         sgsol      298.15     6000.00
FeC<FCC_A1>         sgsol      298.15     6000.00
Fe<FCC_A1>          sgsol      298.15     6000.00
Fe4C<FE4N>          sgsol      298.15     6000.00
Fe2.2C<FECN_CHI>    sgsol      298.15     6000.00
Fe:C<HCP_A3:1:0.5>  sgsol      298.15     6000.00
Fe:Va<HCP_A3:1:0.5> sgsol      298.15     6000.00
Fe3C<KSI_CARBIDE>   sgsol      298.15     6000.00
Fe5C2<M5C2>         sgsol      298.15     6000.00
Fe7C3<M7C3>         sgsol      298.15     6000.00
Fe3C2<V3C2>         sgsol      298.15     6000.00
Fe20Fe3C6<M23C6>    sgsol      298.15     6000.00
Fe<AL5FE4>          sgsol      298.15     6000.00

PHASES   displays all phases that could possibly be present at equilibrium:

NUMBER   PHASE         STATUS      MODEL
 1       C             NORMAL      PURE SUBSTANCE
 2       DIAMOND       absent      PURE SUBSTANCE
 3       GAS           NORMAL      IDEAL GAS
 4       CH2O2         absent      PURE SUBSTANCE
 5       CH4O          absent      PURE SUBSTANCE
 6       C2H4O2        absent      PURE SUBSTANCE
 7       C2H6O         absent      PURE SUBSTANCE
 8       C2H6O2        absent      PURE SUBSTANCE
 9       H2O           absent      PURE SUBSTANCE
10       H2O2          absent      PURE SUBSTANCE
NUMBER   PHASE         STATUS      MODEL
 1       CaCl2         NORMAL      PURE SUBSTANCE
 2       LIQUID        NORMAL      REDLICH­KISTER
 3       CaCl3K        NORMAL      PURE SUBSTANCE
 4       HALITE        NORMAL      PURE SUBSTANCE
 5       Cl4K2Zn       NORMAL      PURE SUBSTANCE
 6       Cl5KZn2       NORMAL      PURE SUBSTANCE
 7       Cl7K3Zn2      NORMAL      PURE SUBSTANCE
 8       Cl2Zn         NORMAL      PURE SUBSTANCE

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, IDEAL GAS no non-ideal interactions, and for the liquid phase the model taken is REDLICH-KISTER in this particular case. Other models supported by MULTIPHASE, 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/K :     400.000
PRESSURE/Pa :       100000.
VOLUME/m3 :         undefined
SYSTEM AMOUNT/mol : undefined
COMP. AMOUNTS/mol : 4.00000       1.00000
SYSTEM MASS/kg :    undefined
COMP. MASSES/kg :   0.403176E-02  0.140067E-01

CONSTRAINT VALUE OF EQUILIBRIUM CONSTRAINT
PRESSURE(H3N<g>)    0.4000000

or in another case where amounts have been set by formula

TEMPERATURE/K :     1000.00
PRESSURE/Pa :       0.200000E+07
VOLUME/m3 :         undefined
SYSTEM AMOUNT/mol : undefined
COMP. AMOUNTS/mol : 20.0000      50.0000          30.0000
SYSTEM MASS/kg :    undefined
COMP. MASSES/kg :   0.240220     0.503970E-01     0.479982

SUBSTANCE AMOUNT TO BE CONVERTED INTO COMPONENT MOLES
C         20.00000
H2O<g>    25.00000
O2<g>     2.500000

ALL Entry of ALL is equivalent to entry of COMPONENTS SUBSTANCES ELEMENTS PHASES UNARIES SETTINGS. All are listed.

PROPERTY

takes the values H/ GIBBS_ENERGY(*)/ TEMPERATURE(*)/ PRESSURE(*)/ VOLUME(*)/ X(*)/ W(*)/ ACTIVITY(*)/ USER_VARIABLE(*)/ SUM(*)/ DIFFERENCE(*)/ PRODUCT(*)/ RATIO(*)/ LOG10(*)/ LN(*)

H  displays the system enthalpy

GIBBS_ENERGY(*)  displays the system Gibbs energy or if a component name is given within the brackets, the partial molar Gibbs energy of that component

TEMPERATURE(*)   displays the system temperature, or, if calculations of invariant tamperatures had been carried out, entry of a number within the bracket will display the value of that particular invariant temperature. For example

list property termp(2) !

will display the second invariant temperature calculated.

PRESSURE(*)  displays the system pressure, or, if a component name is given within the brackets, the partial pressure of the component

VOLUME(*)  displays the system volume, or, if a phase name is given within the brackets, the contribution from that phase to the total system volume

X(*)  displays the system mole fractions, or, if a component and phase name is given within the bracket, the mole fraction of that component in the phase. For example

lis property x !

will list the mole fractions of all the components in the system, while

lis property x(Al<FCC_A1>) !

will display the mole fraction of Al in the fcc phase.

W(*)  displays the system mass fractions, or, if a component and phase name is given within the bracket, the mass fraction of that component in the phase. For example

lis property x !

will list the mass fractions of all the components in the system, while

lis property x(Al<FCC_A1>) !

will display the mass fraction of Al in the fcc phase.

ACTIVITY(*)  displays the activity of the component entered within the brackets

USER_VARIABLE(*)   displays the value of the USER_VARIABLE entered with the brackets. This user variable will generally have been defined previously using the SET command. For example

lis property user(S298) !

SUM(*)   displays the sum of two quantities entered within the bracket separated by a colon. The quantities may be numbers or any of the values that may be listed including user variables. For example

list prop sum(temp:273.15) !
list prop sum(gibbs:user(refg) !
list prop sum(x(Al<LIQUID>):x(Fe<LIQUID>)) !

DIFFERENCE(*)  displays the difference between two quantities entered within the bracket separated by a colon. The quantities may be numbers or any of the values that may be listed including user variables. For example

lis prop diff(temp:273.15) !
lis prop diff(temp(1):temp(2)) !
lis prop diff(h:user(ts)) !

PRODUCT(*)  displays the product of two quantities entered within the bracket separated by a colon. The quantities may be numbers or any of the values that may be listed including user variables. For example

lis prop prod(temp:user(entropy)) !

RATIO(*)  displays the ratio of two quantities entered within the bracket separated by a colon. The quantities may be numbers or any of the values that may be listed including user variables. For example

lis prop ratio(user(hminusg):temp) !

LOG10(*)  displays the logarithm to the base 10 of the quantity within the bracket

LN(*)   displays the natural logarithm of the quantity within the bracket

General comments:

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

(a) the initial quantities of component are set by referring to the component by number, or to a substance name without a phase label (if components are elements) and

(b) equilibrium quantities may be fixed by quoting the substance name with a phase label (if components are elements) or the substance number.

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

 

Updated 17 March 2011