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The format of MTDATA data loading files

Unary and interaction names

Unary names

Unaries (ie pure substances or end members of solution phases) are referred to by their formula and phase name according to the following convention:

            formula<phase name>

If no phase name is given the phase is assumed to be "condensed", that is to say non-gaseous and non-aqueous, and the substance formula is used. Both the formula and the phase name may contain certain modelling information, either explicitly or implicitly, which requires further explanation.

Firstly there are two "special" phase names recognised by MTDATA in data loading files. These are <G> and <AQ> and are used for the gas and aqueous solution phases respectively. Note that depending on whether or not interaction data are found for the aqueous phase it may be modelled as ideal, with Debye-Huckel terms or using the Pitzer formulation. For the gas phase an isomer label is allowed after the phase descriptor "G" and separated from it by a comma. An example is N2F2<G,CIS>. (In substance lists generated in other MTDATA modules this would appear as N2F2_CIS<G>.)

Other phase names which do not contain the reserved characters : (colon) or * (asterisk) are typically used for stoichiometric compounds or a simple substitutional solution phases. Examples are <QUARTZ> and <LIQUID>. For these types of phases, as well as for the gas and aqueous phases, unary formulae should consist of a simple string of elemental symbols followed by appropriate stoichiometry numbers. Examples are SiO2, Ag and O/-2. The symbols /+ and /- are used to represent positive and negative charges in ionic formulae.

For phases modelled in terms of a series of separate sublattices, each occupied by a group of interacting species, the formula of each unary must show how its species are distributed between the various sublattices. Furthermore the relative numbers of sites available for occupation on each sublattice must be indicated in cases where they are fixed (eg for the compound energy model). This information is conveyed by separating individual sublattices by colons in the formula for each unary and adding the corresponding numbers of sites, separated by colons, onto the end of the phase name. Thus Fe:Va<BCC_A2:1:3> represents a unary in the BCC_A2 phase with iron on one sublattice and vacancies on the other, the second sublattice having three times as many available sites as the first.

If the site ratios are not fixed but variable, as is the case with the two sublattice ionic liquid model, an * (asterisk) is placed at the end of the phase name for each unary. This replaces the colons and sites ratios. Examples are Ca/+2:O/-2<LIQUID*> and Al/+3:Va<LIQUID*>.

It is recommended that integer site ratios are used wherever possible and that care is taken to match them exactly for all unaries within a particular phase. <BCC_A2:1:3>, <BCC_A2:1.:3.> and <BCC_A2:1.0:3.0> would be treated as three different phases. Note that case is not significant in phase names.

A vertical line (|) placed at the beginning of a phase name (for either a unary or an interaction) is used to indicate the presence of a potential miscibility gap in that phase over some range of composition and temperature. In the MTDATA calculation modules (eg MULTIPHASE, BINARY, TERNARY) a miscibility gap is classified automatically (see the CLASSIFY command in MULTIPHASE) for any phase with one or more data items flagged in this way. A vertical line (|) at the beginning of a phase name is ignored for the purposes of phase identification. Fe<LIQUID> and Cr<|LIQUID> would be treated as belonging to the same phase.

Certain sublattices phases have a high degree of symmetry associated with their data and their calculated thermodynamic properties. In such cases two of the sublattices are equivalent and this has the effect that it is possible to invert the distribution of species across the sublattices without changing the Gibbs energy. MTDATA needs such phases to be identified or certified and this can be achieved by including an exclamation mark (!) at the beginning of the phase name. In all cases calculations involving such certified phases are also improved if a miscibility gap flag (|) is also included eg Sb:Sn<!|SBSN:1:1>. The chemically ordered part of the BCC_A2 phase should always be certified as symmetrical.


Interaction names

Interactions are referred to by separating the formulae of the interacting species by commas. In cases where the interacting species are unaries in their own right (ie for non sublattice based models):

        formula_1,formula_2<phase name> indicates a binary interaction
        formula_1,formula_2,formula_3<phase name> indicates a ternary interaction

Examples are CaO,FeO<LIQUID> and Cr,Fe,Ni<LIQUID>.

For phases modelled using series of sublattices just those species on the sublattice where the interaction occurs are separated by commas. Two examples of this are Fe,W:Va<BCC_A2:1:3> (note that this is not written as Fe:Va,W:Va<BCC_A2:1:3>) and Ca/+2,Mg/+2:O/-2<HALITE:1:1>. Reciprocal interactions are possible in sublattice phases and are indicated by species separated by commas on two different sublattices. An example is Ca/+2,Fe/+2:O/-2,Va<LIQUID*>.

Note that the interacting unaries (or species on individual sublattices) must always be in alphabetical order. Fe,Cr<LIQUID> is incorrect. For the purpose of determining the alphabetical order of charged species all charges are expressed as positive or negative amounts of /-. Charge is deemed to come below Zr alphabetically but before the sublattice vacancy. The effect of this is that cations with high charge come before cations based upon the same element with low charge. Interactions between ferric and ferrous ions should be written as Fe/+3,Fe/+2 and not Fe/+2,Fe/+3.

Formal description of data formats

Unary data

Unary data can be entered in one of three formats depending on the type of phase being considered. In general the Cp format is recommended for use with non ideal GAS and AQUEOUS phase species only. Other unary data are best represented using a Gibbs energy format (G-Hser format) since this allows solution data to be incorporated without undue complication. Of the two possible Gibbs energy formats the pressure dependent format is the most general.

a)    Cp format

    Formula name<phase name>          E/J
    Blank line
    H298-H0,    ΔfH,    S298,    Number of temperature ranges
    Blank line
    Coefficients of 1, T, T2, T-2 in Cp,  upper T limit for range 1,  ΔtransH
    Coefficients of 1, T, T2, T-2 in Cp,  upper T limit for range 2,  ΔtransH
    etc

       Examples

Substance formula with no phase label. Multiple temperature ranges. No first order transitions.

 C     E/J

  0.00000E+00   0.00000E+00   5.74000E+00    3

 -7.86257E+00   6.45378E-02  -4.01342E-05   6.35549E+04    500.000   0.00000E+00
  1.33654E+01   1.40896E-02  -4.73001E-06  -1.15035E+06   1100.000   0.00000E+00
  2.56144E+01  -2.41417E-04   9.95791E-08  -3.96509E+06   5999.992   0.00000E+00

Substance formula with phase label.

 Al6O13Si2<MULLITE>     E/J

  4.60700E+04  -6.81921E+06   2.74889E+02    5

 -9.94943E-01   1.43042E+00  -1.12970E-03   5.13339E+04    500.000   0.00000E+00
  4.11295E+02   1.88168E-01  -7.19748E-05  -1.38470E+07    800.000   0.00000E+00
  2.96371E+02   3.39637E-01  -1.27546E-04   4.91444E+06   1100.000   0.00000E+00
  4.29404E+02   1.04695E-01  -2.01392E-05  -6.01069E+05   1500.000   0.00000E+00
  4.86821E+02   3.74055E-02  -9.11468E-07  -2.49181E+04   2023.000   0.00000E+00

Gas phase species.

 CH4<g>     E/J

  0.00000E+00  -7.48099E+04   1.86188E+02    1

  2.64010E+01   5.51032E-02  -1.02508E-05  -7.15464E+05   3000.000   0.00000E+00

Substance formula with non integer stoichiometry. First order transition.

 Fe0.947O     E/J

  0.00000E+00  -2.66270E+05   5.75720E+01    2

  4.87854E+01   8.36800E-03   0.00000E+00  -2.80328E+05   1650.000   3.13381E+04
  6.81991E+01   0.00000E+00   0.00000E+00   0.00000E+00   3000.000   0.00000E+00

 Gas phase species with isomer label (or secondary phase label). 

 N2F2<g,cis>                  E/J 

  1.25250E+04   6.20310E+04   2.66390E+02    3 

  4.14122E+01   7.04064E-02  -3.53034E-05  -4.40981E+05    700.000   0.00000E+00
  7.82963E+01   3.53334E-03  -7.15593E-07  -3.89093E+06   2400.000   0.00000E+00
  8.30545E+01   2.42900E-05  -1.87000E-09  -6.44619E+06   6000.000   0.00000E+00

Substance formula containing charge (four examples). 

 NH4/+<g>                     E/J 

  9.97900E+03   6.44906E+05   1.85981E+02    3 

  3.49760E+00   8.62471E-02  -2.25972E-05   6.71907E+05   1100.000   0.00000E+00
  4.98945E+01   3.42826E-02  -5.96702E-06  -1.06660E+07   2200.000   0.00000E+00
  1.01706E+02   1.77467E-03  -1.39990E-07  -5.18561E+07   6000.000   0.00000E+00

 F/-<g>                       E/J 

  6.19700E+03  -2.55148E+05   1.45465E+02    1 

  2.07860E+01   0.00000E+00   0.00000E+00   0.00000E+00  10000.000   0.00000E+00

 Fe/+2<aq>                    E/J 

  0.00000E+00  -9.27260E+04  -1.07200E+02    1 

  2.33390E+01  -2.52820E-02   2.23820E-05  -1.59380E+06    575.000   0.00000E+00

 Fe(OH)3/-<aq>                E/J 

  0.00000E+00  -7.73880E+05   2.99000E+01    1 

  1.71000E+02   0.00000E+00   0.00000E+00   0.00000E+00    575.000   0.00000E+00


b)    G-Hser format

    Formula name<phase name>           E/J
                    *** G-HSER DATASET FORMAT ***
    Tmin, H298-H0, Number of temperature ranges
        Number of coefficients in range 1
               Coefficients of 1, T, TlnT, T2, T3, 1/T     on the same or subsequent lines
        Next power of T, Coefficient        if number of coefficients in this range > 6
        etc
    Tmax for this range
        Number of coefficient for range 2
               Coefficients of 1, T, TlnT, T2, T3, 1/T     on the same or subsequent lines
        Next power of T, Coefficient        if number of coefficients in this range > 6
        etc
    etc for all temperature ranges
    Tmax for the last temperature range
    Flag for magnetic terms (1 = yes , 0 = no)
            For magnetic flag of 1 there are three further parameters:
            Critical temperature, Magnetic moment, Magnetic parameter p 

Note: The data can be entered in free format on any given line.

    Examples

Formula with phase label. Multiple temperature ranges.

CsCl<CSCL>    E/J
*** G-HSER DATASET FORMAT ***
298.15  0.0  3
6
-4.59745661605E5   2.65829309506E2  -5.43011E1  -2.838055E-3  2.5877E-7 1.501515E5
919
6
-3.76969551518E5 -4.75596703002E2 4.98184803014E1 -5.588938262358E-2  

4.417037821669E-6  -1.15397150542E7
2000
3
-4.82261301827E5 4.17385369658E2 -7.35E1
3400
0

Formula with phase label. Multiple temperature ranges. First temperature range with additional temperature term.

 Ag<LIQUID>     E/J
                         *** G-HSER DATASET FORMAT ***
  298.150      0.000    2
    7
   3.81578144444793E+03   1.09310587002582E+02  -2.38463314400000E+01
  -1.79058464000000E-03  -3.98587365000000E-07  -1.20111134000000E+04
     7.000   -1.03219980141640E-20
  1235.080
   3
  -3.58734186913616E+03   1.80964674444714E+02  -3.34720000000000E+01
  3000.000
 0

Unary based upon a sublattice model. Vacancies on second sublattice. Multiple temperature ranges.

Ag:Va<BCC_A2:1:3>     E/J
*** G-HSER DATASET FORMAT ***
  298.150      0.000    2    6
  -3.80951179664884E+03   1.17150733482659E+02  -2.38463314400000E+01
  -1.79058464000000E-03  -3.98587365000000E-07  -1.20111134000000E+04
1235.08
7
-1.16953137927275E4  1.89215168931899E2 -3.3472E1 0 0  0
    -9 1.41218624829125E+29
  3000
 0

Data with magnetic contribution.

 Ni<FCC_A1>                E/J
                          *** G-HSER DATA FORMAT ***
  298.150      0.000    2
   4
 -5.17916E+03  1.17854E+02 -2.20960E+01 -4.84070E-03
  1728.000
   7
 -2.78407E+04  2.79135E+02 -4.31000E+01  0.00000E+00  0.00000E+00  0.00000E+00
    -9.000   1.12754E+31
  3000.000
 1
   633     0.52      0.28

Three sublattices.

 Cr:Cr:C<M23C6:20:3:6>     E/J
                         *** G-HSER DATASET FORMAT ***
  298.150      0.000    1            
   4
  -5.21983000000000E+05   3.62224000000000E+03  -6.20965000000000E+02
   1.26431000000000E-01
  6000.000
 0

Sublattices populated by charged species (three examples).

 Fe/+2:O/-2<WUSTITE:1:1>     E/J
                         *** G-HSER DATASET FORMAT ***
  298.150      0   1
   4
  -2.79318E5   2.52848E2  -4.612826E1 -5.7402984E-3
  3000.000
 0

 Va:O/-2<WUSTITE:1:1>     E/J
                         *** G-HSER DATASET FORMAT ***
  298.150      0.000    1
   1
   0
  3000.000
 0 

 Fe/+2:Fe/+3:Va:O/-2<|MAGNETITE:1:2:2:4>     E/J
                         *** G-HSER DATASET FORMAT ***
  298.150      0.000    1
   6
  -1.132117E6 1.014111E3  -1.749153E2  -8.3665792E-3 0 1.44564E6
  3000.000
 1
     848     44.54   0.28

Two sublattice, ionic liquid model (three examples).

 Ni/+2:O/-2<LIQUID*>              E/J
                         *** G-HSER DATASET FORMAT ***
  298.150  0   1
  6
  -4.3458268E5  7.3912156E2 -1.2418556E2 -1.1915950E-3  1.3561100E-8  5.2581000E5
   3000
   0 

 Ni/+2:O<LIQUID*>               E/J
                         *** G-HSER DATASET FORMAT ***
  298.150  0   1
  6
  -1.8435327E4  8.8189764E1 -3.3627600E1 -1.191595E-3  1.35611E-8  5.2581E5
    3000.00
   0

 Ni/+2:Va<LIQUID*>               E/J
                         *** G-HSER DATASET FORMAT ***
  298.150  0   2
 7
   1.1235527E4  1.08457E2 -2.2096000E+01  -4.8407E-3  0 0
     7 3.82318E-21
   1728.00
 3
  -9.5497750E+03  2.68598E+02 -4.31E+01
    6000.00
 0

Two sublattices, certified phase with miscibility gap flag

Sb:Sn<!|SBSN:1:1>     E/J
*** G-HSER DATASET FORMAT ***
298.15               0           4
6
-21133.683 219.120004 -46.4740752 -1.1121432E-02 1.17752E-07 38665
505.08
7
-12753.824 157.681958 -38.7721238 -9.065661E-03 -3.80284E-07 -980619
-9      -1.2307E+25
800
7
-23535.507 292.673569 -58.9642752 7.748768E-03 -3.003415E-06 100625
-9      -1.2307E+25
903.78
7
-26031.479 306.004752 -59.8312 0 0 0
-9       1.604542E+27
2000
0

c)    Pressure dependent G-Hser format

    Formula name<phase name>           E/J
                    *** G-HSER(T,P) DATASET FORMAT ***
    Tmin, H298-H0, Number of temperature ranges
        Number of coefficients for range 1
        Coefficients of 1, T, TlnT, T2, T3, 1/T    on the same or subsequent lines
        Next power of T, Coefficient        if number of coefficients in this range > 6
        etc
    Tmax for this range
        Number of coefficients for range 2
        Coefficients of 1, T, TlnT, T2, T3, 1/T    on the same or subsequent lines
        Next power of T, Coefficient        if number of coefficients in this range > 6
        etc
    etc for all temperature ranges
    Tmax for the last temperature range
    Flag for magnetic terms (1 = yes , 0 = no)
            For magnetic flag of 1 there are three further parameters:
            Critical temperature, Magnetic moment, magnetic parameter p
    Number of coefficients for pressure dependence
            List of pressure coefficients (maximum of 9 for condensed phases, 10 if phase is gas)

    Examples

Data with pressure dependent contribution.

 C<LIQUID>      E/J
                         *** G-HSER(T,P) DATASET FORMAT ***
  298.150      0.000   1
   8
   1.00000559E+05   1.461E+02  -2.43E+01
  -4.723E-04   0  2.5626E6
    -2 -2.643E8    -3   1.2E10
  6000.000
   0
   7
  7.626e-6  2.32e-5  5.7e-9  0  0  2  1.6e-10

Two sublattices. Data with pressure dependent contribution.

  W:Va<BCC_A2:1:3>        E/J
                         *** G-HSER(T,P) DATASET FORMAT ***
  298.150      0.000    2
   7
  -7.6463110000000E+03    1.30400000000000E+02  -2.41000000000000E+01
  -1.9360000000000E-03    2.07000000000000E-07   4.45000000000000E+04
     4.000  -5.330000000E-11
  3695.000
   7
  -8.2868801000000E+04    3.89362335000000E+02  -5.40000000000000E+01
   0.0000000000000E+00    0.00000000000000E+00   0.00000000000000E+00
    -9.000   1.528621331E+33
  6000.000
   0
   9
  9.5168e-6  9.386e-6  5.51e-9  0  0  4  3.1575e-12  1.6e-16  3.1e-20 

Two sublattices. Data with magnetic and pressure dependent contributions.

  Fe:Va<BCC_A2:1:3>       E/J
                         *** G-HSER(T,P) DATASET FORMAT ***
  298.150     0.000    2
   6
   1.2257000000000E+03    1.2413400000000E+02   -2.35143000000000E+01
  -4.3975200000000E-03   -5.8926900000000E-08    7.73585000000000E+04
  1811.000
   7
  -2.5383581000000E+04    2.9931255000000E+02   -4.60000000000000E+01
   0.0000000000000E+00    0.0000000000000E+00    0.00000000000000E+00
    -9.000   2.296030500E+31
  6000.000
  1
  1.043000000E+03 2.22E+00 0.4
  8
  7.042095e-6 2.3987e-5 2.569e-8 0 0 4.7041 5.965e-12 6.5152e-17

Data for real gas behaviour (version 5.03 and later)

 CO2<g>
 *** G-HSER(T,P) DATA FORMAT ***
   298.15 0.0 4                                                                                                             
   6
 -4.04733623033E+05 -4.58733131394E+00 -2.93295898438E+01 -1.99635792524E-02  2.45837827606E-06  1.24430898438E+05
   900.000
   6
 -4.21187232229E+05  1.68174353537E+02 -5.44384613037E+01 -2.55669397302E-03  1.34184129289E-07  2.17936800000E+06
  2700.000
   6
 -4.62626155958E+05  3.39612220478E+02 -7.60033874512E+01  2.60748039000E-03 -1.06680185278E-07  1.75404640000E+07
  7600.000
   6
  3.22101723586E+05 -1.09733866266E+03  8.56212463379E+01 -1.22612202540E-02  1.50875081317E-07 -7.00947008000E+08
 10000.000
 0
 10
 137.6e-6 -87.7e-6 0.0 0.0 0.0 325.7 1.00001 0.0 0.0 0.0

d)     Chemical ordering model

The format of the parameters for the model is identical to standard G-Hser format except that the format descriptor is different. A feature of this model is that data are required for both a disordered contribution (reduced number of sublattices but probably large numbers of parameters) and ordered contribution (larger number of sublattices but probably with less complicated data structure).

   Formula name<phase name>           E/J
      *** G-HSER NEW ORDERED MODEL ***
    Tmin, H298-H0, Number of temperature ranges
        Number of coefficients in range 1
               Coefficients of 1, T, TlnT, T2, T3, 1/T     on the same or subsequent lines
        Next power of T, Coefficient        if number of coefficients in this range > 6
        etc
    Tmax for this range
        Number of coefficient for range 2
               Coefficients of 1, T, TlnT, T2, T3, 1/T     on the same or subsequent lines
        Next power of T, Coefficient        if number of coefficients in this range > 6
        etc
    etc for all temperature ranges
    Tmax for the last temperature range
    Flag for magnetic terms (1 = yes , 0 = no)
            For magnetic flag of 1 there are three further parameters:
            Critical temperature, Magnetic moment, Magnetic parameter p 

As always the data can be entered in free format on any given line or split across multiple lines

    Examples

Unary parameter for disordered contribution

 Cu:Va<!B2_BCC:1:3>     E/J
      *** G-HSER NEW ORDERED MODEL ***
           298.150000000               0           2
            6
          -3743.45800000
           129.230235000
          -24.1123920000
       -2.656840000000E-03
        1.292230000000E-07
           52478.0000000
           1357.77000000
            7
          -9515.02600000
           182.548828000
          -31.3800000000
         0.00000000000
         0.00000000000
         0.00000000000
           -9       3.641670000000E+29
           3200.00000000
            0

Unary parameter for ordered contribution

 Cu:Cu:Va<!B2_BCC:.5:.5:3>     E/J
      *** G-HSER NEW ORDERED MODEL ***
           298.150000000               0           1
            1
      0.00000
           6000.00000000
            0

 Zn:Cu:Va<|!B2_BCC:.5:.5:3>     E/J

      *** G-HSER NEW ORDERED MODEL ***
           298.150000000               0           1
            1
          -6170.00000000
           3000.00000000
            0

General comments

1) For phases modelled using sublattices with fixed site ratios the number of sites on each sublattice should be added to the end of the phase name given in angular brackets eg <phase name:s1:s2:s3> (s1, s2 and s3 should be integers if possible and always consistent within a phase.) In the case of the two sublattice ionic liquid model an asterisk (*) should be appended to the phase name eg <phase name*> (see Section A1.1.1.)

2) If the number of temperature coefficients for a particular temperature range is given as n, where n < 6, only those coefficients appropriate to the first n of the temperature terms 1, T, TlnT, T2, T3, 1/T need be supplied on subsequent lines. If no other powers of T are required for a particular temperature range then lines of the form "Next power of T, Coefficient" should be omitted.

3) The end of a unary or interaction name is indicated by the ">" at the end of the phase name. If no <phase name> is given then "E/" is used as a delimiter.

Solution Data

There are four possible formats for introducing solution data, one of which is specific to the Pitzer model for aqueous solutions and another of which is specific to the cellular model (or Irsid model) for slags. The remaining two formats are more generally applicable. Both represent excess Gibbs energies using Redlich-Kister equations. One incorporates pressure dependent terms, the other does not.

In all formats for entering solution data the SAME number of coefficients should be entered on all successive lines as are entered on the first line. Zeros should be used to "pad out" lines of data where this is necessary.

Ternary interaction data can either be entered as one line of coefficients which form a single, possibly temperature dependent, function L or three lines of coefficients which form three such functions Li, Lj and Lk (where i, j and k are used to label the interacting species). In the latter case ternary Gibbs energy contributions are calculated as follows:

                        xixjxk (xiLi + xjLj + xkLk)

    In the former case this expression reduces to:

                            xixjxk L

a)    Redlich-Kister Gex format

    Interacting species i and j separated by comma<phase name>      E/J
                       *** GEX(REDLICH KISTER) DATASET FORMAT ***
    Tmin,     Number of lines of coefficients (powers of xi-xj starting at zero)
            Number of coefficients for line 1 (coefficients of 1, T, TlnT, T2, etc)
            List of coefficients
            Number of coefficients for line 2
            List of Coefficients
            etc
    Tmax
    Number of composition coefficients for critical temp. and for magnetic moment
            List of coefficients for critical temperature
            List of coefficients for magnetic moment


Interaction with phase label.

 C,Cr<LIQUID>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    3
   2
  -9.0526E+04  -2.59116E+01
   2
   8E+04   0
   2
   8E+04   0
  6000.000
   0    0

Interacting species are not elements.

 ClK,Cl2Zn<LIQUID>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    4
   2
  -8.274E+04   1.3694E+01
   2
  -4.008E+04   1.8807E+01
   2
   2.391E+04   0
   2
   1.588E+04   0
  3000.000
   0    0

Interaction on first of two sublattices.

 Cr,Fe:C<CEMENTITE:3:1>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    1
   2
   2.92600000000000E+04  -1.66300000000000E+01
  6000.000
   0    0 

Interaction on second of three sublattices.

 Cr:Cr,Fe:C<M23C6:20:3:6>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    1
   1
   0
  6000.000
   0    0

Interaction involving vacancies.

 Cr:C,Va<BCC_A2:1:3>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    1
   2
   0  -1.9E+02
  6000.000
   0    0

The order of Fe3+ and Fe2+ ions in interactions.

 Fe/+3,Fe/+2:Fe/+3:Fe/+2:O/-2<MAGNETITE:1:2:2:4>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    1
   1
   0
  3000.000
   0    0

Interaction with magnetic parameters.

 Cr,Fe:C<BCC_A2:1:3>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    1
   2
  -1.75E+06   9.4E+02
  6000.000
   2    1
   1.65E+03   5.5E+02
  -8.5E-1

A ternary interaction.

 C,Cr,Fe<LIQUID>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    3
   1
  -5.167E+05
   1
   7.55E+04
   1
   4.731E+04
  6000.000
   0    0

A ternary interaction with magnetic terms.

 Cu,Fe,Ni:Va<FCC_A1:1:1>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    1
   2
  -7.32720E+04   3.09E+01
  3000.000
   1    1
   7E+03
   2E+01 

Ionic liquid model. Interaction on cation sublattice.

 Cr/+3,Ni/+2:Va<LIQUID*>         E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150   2
  2
  -1.276E+03 -5.3873E+00
  2
   2.699E+03  0
   3000.00
   0 0

Ionic liquid model. Interactions between anions and neutral species including vacancies (three examples).

  Ni/+2:O/-2,O<LIQUID*>        E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150   1
   1
   1E+08
   3000.00
   0 0

  Ni/+2:O/-2,Va<LIQUID*>        E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150   3
  2
  1.7671120E+05 -5.0228580E+01
  2
  2.2914800E+04  0
  2
  4.2079600E+04  0
  3000.00
  0 0

  Ni/+2:O,Va<LIQUID*>        E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
   298.150   1
  1
   1E+08
   3000.00
   0 0

Reciprocal interactions.

 K,Na:Cl,I<LIQUID:1:1>     E/J
                   *** GEX(REDLICH-KISTER) DATASET FORMAT ***
  298.150    1
   2
 12000 -5.5
  2500
   0    0


b)    Pressure dependent Redlich-Kister Gex format

    Interacting species i and j separated by comma<phase name>      E/J
               *** GEX(REDLICH-KISTER(T,P)) DATASET FORMAT ***
    Tmin,     Number of lines of coefficients (powers of xi-xj starting at zero)
            Number of coefficients for line 1 (coefficients of 1, T, TlnT, T2, etc)
            List of coefficients
            Number of coefficients for line 2
            List of Coefficients
            etc
    Tmax
    Number of composition coefficients for critical temp. and for magnetic moment
            List of coefficients for critical temperature
            List of coefficients for magnetic moment
    Number of composition coefficients for each pressure term (9 numbers)
            List of composition coefficients for pressure terms

Data with pressure dependent contribution.

 Fe/+2,Mg/+2:SiO4/-4<ALPHA:2:1>
                   *** GEX(REDLICH-KISTER(T,P)) DATASET FORMAT ***
  298.150    2
   1
 2098
   1
 1275
  4000.000
   0 0
   1 0 0 0 0 0 0 0 0 0
 1.255E-07 

c)    Chemical ordering model

The format of the parameters for the model is identical to standard G-Hser format except that the format descriptor is different. Again data are required for both a disordered contribution (reduced number of sublattices but probably large numbers of parameters) and ordered contribution (larger number of sublattices but probably with less complicated data structure).

    Interacting species i and j separated by comma<phase name>      E/J
      *** GEX(REDLICH-KISTER) NEW ORDERED MODEL ***
    Tmin,     Number of lines of coefficients (powers of xi-xj starting at zero)
            Number of coefficients for line 1 (coefficients of 1, T, TlnT, T2, etc)
            List of coefficients
            Number of coefficients for line 2
            List of Coefficients
            etc
    Tmax
    Number of composition coefficients for critical temp. and for magnetic moment
            List of coefficients for critical temperature
            List of coefficients for magnetic moment

Disordered contribution

 Cu,Zn:Va<|!B2_BCC:1:3>     E/J
      *** GEX(REDLICH-KISTER) NEW ORDERED MODEL ***
           298.150000000               3
            2
          -51595.8800000              13.0639200000
            2
           7562.12000000             -6.45432000000
            2
           30743.7400000             -29.9150000000
           6000.00000000
            0           0

Ordered contribution

 Cu,Zn:Cu:Va<!B2_BCC:.5:.5:3>     E/J
      *** GEX(REDLICH-KISTER) NEW ORDERED MODEL ***
           298.150000000               1
            1
         0.00000000000
           3000.00000000
            0           0

d)    Pitzer format

       If interacting ions have charges with the SAME sign:

    Interacting ions separated by comma<AQ>      E/J
               *** GEX(PITZER) DATASET FORMAT ***
    Tmin,     Number of lines of coefficients    (usually 1)
    Number of coefficients for line 1    
            θij coefficients            (coefficients of 1, T, TlnT etc)
    Tmax
            0    0                (no magnetic data) 

Interaction between cations.

 K/+,Na/+<AQ>
     *** GEX(PITZER) DATASET FORMAT ***
    298.15    1
    1
    -0.012000
    298.15
   0  0

Interaction between anions.

 Cl/-,SO4/-2<AQ>
     *** GEX(PITZER) DATASET FORMAT ***
    298.15    1
    1
    0.0200000
    298.15
   0  0

       Or if interacting ions have charges with DIFFERENT signs:

    Interacting ions separated by comma<AQ>      E/J
               *** GEX(PITZER) DATASET FORMAT ***
    Tmin,     Number of lines of coefficients    (usually 4)
    Number of coefficients for line 1    
            β0 coefficients            (coefficients of 1, T, TlnT etc)
    Number of coefficients for line 2
            β1 coefficients
    Number of coefficients for line 3
            β2 coefficients            (usually only non zero for large charges)
    Number of coefficients for line 4
            Cφ coefficients
    Tmax
            0    0                (no magnetic data)

Interaction between ions of opposite charge (small in magnitude).

 Cl/-,Na/+<AQ>
     *** GEX(PITZER) DATASET FORMAT ***
    298.15     4
    1
    0.0765000
    1
    0.2664000
    1
    0.0000000
    1
    0.0012700
    298.15
   0  0

Interaction between ions of opposite charge (large in magnitude).

 Mg/+2,SO4/-2<AQ>
     *** GEX(PITZER) DATASET FORMAT ***
    298.15    4
    1
    0.2210000
    1
    3.3430000
    1
    -37.25000
    1
    0.0250000
    298.15
   0  0


    Or for a ternary interaction involving both negative and positive ions:

    Interacting ions separated by commas<AQ>      E/J
               *** GEX(PITZER) DATASET FORMAT ***
    Tmin,     Number of lines of coefficients    (usually 1)
    Number of coefficients for line 1    
            Ψ coefficients            (coefficients of 1, T, TlnT etc)
    Tmax
            0    0                (no magnetic data)

Ternary interaction.

 Ca/+2,Cl/-,Mg/+2<AQ>
     *** GEX(PITZER) DATASET FORMAT ***
    298.15    1
    1
    -0.012000
    298.15
   0  0


e)    Cellular model (Irsid model) for slags

    Interacting species separated by comma<phase name>      E/J
                       *** GEX(IRSID SLAG) DATASET FORMAT ***
    Tmin,     Number of lines of coefficients                 (up to 3)
    Number of coefficients for line 1                (up to 4)
            Constants W and E, T coefficients for W and E    (in that order)
    Number of coefficients for line 2
            Coefficients of W and E for next (x) composition order
    Number of coefficients for line 3
            Coefficients of W and E for next (x2) composition order
    Tmax
            0    0                            (no magnetic data)

    Note that in this formulation W is used to represent "energy of formation" terms and E to represent "interaction energy" terms.

Both W and E terms included.

CaO,Si1/2O<SLAG>     E/J
     *** GEX IRSID SLAG DATASET FORMAT ***
    298.15       3
   2
 -49953.11  -52244.52
   2
 -6906.437  106715.81
   2
      0.0   -43390.716
    3000.000
   0  0


Note:    When using the Irsid-slag model it is necessary for unaries to be scaled to one mole of oxygen. Hence the use of Si1/2O in this example rather than SiO2.

f)    Quasichemical model for slags

Two models are available according to whether the data are symmetric or asymmetric.

    Interacting species separated by comma<phase name>      E/J
     **** GEX QUASI-CHEMICAL FORMAT ****
    Tmin,     Number of lines of coefficients
    Number of coefficients for line 1
            Power of composition, coefficients of 1, T, TlnT, T2, etc
    Number of coefficients for line 2
            Power of composition, coefficients of 1, T, TlnT, T2, etc
    Number of coefficients for line 3
            Power of composition, coefficients of 1, T, TlnT, T2, etc
   Tmax
            0    0                            (no magnetic data)

or

    Interacting species separated by comma<phase name>      E/J
 **** GEX QUASI-CHEMICAL (ASYMMETRIC) FORMAT ****
    Tmin,     Number of lines of coefficients
    Number of coefficients for line 1
            Power of composition, coefficients of 1, T, TlnT, T2, etc
    Number of coefficients for line 2
            Power of composition, coefficients of 1, T, TlnT, T2, etc
    Number of coefficients for line 3
            Power of composition, coefficients of 1, T, TlnT, T2, etc
   Tmax
            0    0                            (no magnetic data)

AlO1.5,CaO<LIQUID>  E/
 **** GEX QUASI-CHEMICAL FORMAT ****
298.15  2
3
0.0 -121164 27.196
3
4.0 -353674 115.060
3000
0 0

SiO2,CaO<LIQUID>  E/
 **** GEX QUASI-CHEMICAL (ASYMMETRIC) FORMAT ****
298.15  4
3
0.0 -158218 19.456
3
1.0 -37932 0.0
3
5.0 -90148 0.0
3
7.0 439893 -133.888
3000
0 0

Updated 17 June 2010