Example 2: A Custom Database for the Sb-Sn Binary System
$
$ELEMENT, NAME, REF.STATE, ATOMIC-MASS, H0, S0 !
ELEM VA VACUUM 0.0 0.0 0.0 !
ELEM MG HCP(A3) 24.305 0.0 0.0 !
ELEM SB RHOMBOHEDRAL(A7) 121.75 0.0 0.0 !
ELEM SN BCT(A5) 118.69 0.0 0.0 !
ELEM /- ELECTRON-GAS 0 0 0 !
$
$SPECIES, NAME, STOICHIOMETRIC-FORMULA !
SPECIE MG1 MG1!
SPECIE MG2 MG2!
SPECIE MG2+ MG/+2!
SPECIE SB1 SB1!
SPECIE SB2 SB2!
SPECIE SB4 SB4!
SPECIE SB3- SB/-3!
SPECIE SB5- SB/-5!
SPECIE SN1 SN1!
SPECIE SN4- SN/-4!
$
$PHASE, NAME, TYPE, NR-OF-SUBL, SITES-IN-EACH-SUBL. !
PHASE BCT Z 1 1.0!
PHASE HCP Z 1 1.0!
PHASE RHOMBO Z 1 1.0!
PHASE GAS:G Z 1 1.0!
PHASE LIQUID:L Z 1 1.0!
PHASE IONICLIQ:Y Z 2 1 1!
PHASE SPLIQ:Y Z 2 1 1!
PHASE BMG3SB2:I Z 2 3 2!
PHASE AMG3SB2:I Z 2 3 2!
PHASE MG2SN:I Z 2 2 1!
PHASE SBSN Z 2 1 1!
PHASE SB2SN3 Z 2 2 3!
$
$CONSTITUENT, PHASE-NAME : CONSTITUENTS !
CONSTITUENT RHOMBO :SB SN:!
CONSTITUENT HCP :MG SN:!
CONSTITUENT BCT :SB SN:!
CONSTITUENT GAS:G :MG1 MG2 SB1 SB2 SB4 SN1:
> Gas phase, using the Ideal EOS and Mixing Model. !
CONSTITUENT LIQUID:L :SB SN:!
CONSTITUENT IONICLIQ:Y :MG2+:SB SB3- SN SN4- VA:
> This is the Ionic Liquid Solution Phase. !
CONSTITUENT SPLIQ:Y :MG2+:SB SB3- SN SN4- VA:!
CONSTITUENT BMG3SB2:I :MG2+:SB3- SB5- VA SN4-:!
CONSTITUENT AMG3SB2:I :MG2+:SB3- VA SN4-:!
CONSTITUENT MG2SN:I :MG2+ VA:SB3- SN4-:!
CONSTITUENT SBSN :SB SN:SB SN:!
CONSTITUENT SB2SN3 :SB:SN:!
$
$DEFAULT_COMMANDS:
DEFAULT-COM DEF-ELEM VA /-!
DEFAULT-COM REJ-PHASE LIQUID!
DEFAULT-COM REJ-PHASE SPLIQ!
$
$TYPE_DEFINITIIONS:
TYPE-DEFINITION Z SEQ * !
$
$DATABASE_INFORMATION:
DATABASE_INFO The Sb-Sn system with isentropic temperatures!
$
$VERSION_DATE:
VERSION_DATE Last update 1986-05-18 11:39:49 !
$
$
$ HERE COMES THE THERMODYNAMIC DATA (expressed in functions & parameters):
$
FUNCTION MGLIQUID 298.15 -4630.90976+192.994374*T-34.0888057*T*LOG(T)
-36544605.6*T**(-2); 6000 N!
$
FUNCTION MGSOLID 298.15 -8367.34+143.677876*T-26.1849785*T*LOG(T)
+4.858E-4*T**2-1.393669E-6*T**3+78950*T**(-1);
923.00 Y -13804.4772 +202.909445*T-34.0888057*T*LOG(T)
-3.65446056E7*T**(-2) +1.06753982E28*T**(-9); 6000 N!
$
FUNCTION SBLIQUID 298.15 9071.98+146.800*T-31.38*T*LOG(T)
-2.441646E8*T**(-2); 6000 N!
$
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$
FUNCTION LFCT 298.15 -17325.6+5.03600*T; 6000 N!
FUNCTION GFCTSBSN 298.15 LFCT+SBSOLID+SNSOLID+2948.291+3721.286;
6000 N!
FUNCTION ISB 298.15 15000; 6000 N!
FUNCTION ISN 298.15 47199.9-95.6270*T; 6000 N!
$
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$
PARAMETER G(RHOMBO,SB;0) 298.15 SBSOLID; 6000 N!
PARAMETER G(RHOMBO,SN;0) 298.15 2035+SNSOLID; 6000 N!
$
PARAMETER G(HCP,MG;0) 298.15 MGSOLID; 6000 N!
PARAMETER G(HCP,SN;0) 298.15 32000+SNSOLID; 6000 N!
PARAMETER G(HCP,MG,SN;0) 298.15 -69566-9.23183*T; 6000 N!
$
PARAMETER G(BCT,SN;0) 298.15 SNSOLID; 6000 N!
PARAMETER G(BCT,SB;0) 298.15 1000+SBSOLID; 6000 N!
PARAMETER G(BCT,SB,SN;0) 298.15 0.5*ISB+0.5*ISN; 6000 N!
PARAMETER G(BCT,SB,SN;1) 298.15 0.5*ISB-0.5*ISN; 6000 N!
$
PARAMETER G(IONICLIQ,MG2+:SB3-;0) 298.15 -204389-4.98506*T
-2.75637E9*T**(-2)+3*MGLIQUID+2*SBLIQUID; 6000 N!
PARAMETER G(IONICLIQ,MG2+:SN4-;0) 298.15 -98639.5+881.073*T
-174.523*T*LOG(T)-1.79808E9*T**(-2); 6000 N!
PARAMETER G(IONICLIQ,MG2+:SB;0) 298.15 SBLIQUID; 6000 N!
$
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