$ $ Database for Fe-S from B. Sundman 1992 (included in LB Vol. 3) $ $ B. Sundman, unpublished work, 1992. $ $ Dataset created 2015.06.14 by Bengt Hallstedt. $ 2021.01.02: Modified for use with GES6. $ 2021.09.05: ION order fixed for GES6. $ $ Old SGTE data for S are used (Ver. 4.1). $ $ ------------------------------------------------------------------------------ TEMP-LIM 298.15 6000.00 ! $ $ELEMENT NAME REF. STATE ATOMIC MASS H298-H0 S298 ! $ ELEMENT /- ELECTRON_GAS 0.0 0.0 0.0 ! ELEMENT VA VACUUM 0.0 0.0 0.0 ! ELEMENT FE BCC_A2 55.847 4489.0 27.2797 ! ELEMENT S ORTHORHOMBIC_S 32.06 4412.0 32.07 ! $ ------------------------------------------------------------------------------ $ Species $ SPECIE FE+2 FE1/+2 ! SPECIE S-2 S/-2 ! $ ------------------------------------------------------------------------------ $ Phase definitions $ PHASE ION:Y % 2 1 1 ! CONST ION:Y : FE+2 : S-2 VA S : ! $ PHASE LIQUID:L % 1 1 ! CONST LIQUID:L : FE S : ! $ $ Fcc (cF4, Fm-3m) and MeX (cF8, Fm-3m) $ PHASE FCC_A1 %A 2 1 1 ! CONST FCC_A1 : FE% S : VA : ! $ $ Bcc (cI2, Im-3m) $ PHASE BCC_A2 %B 2 1 3 ! CONST BCC_A2 : FE% S : VA : ! $ $ Hcp (hP2, P6_3/mmc) and Me2X (NiAs-type, hP4, P6_3/mmc, B8_1) $ PHASE HCP_A3 %A 2 1 0.5 ! CONST HCP_A3 : FE S : VA : ! $ $ Prototype alpha-S (oF128, Fddd), A16 $ PHASE ORTHORHOMBIC_S % 1 1 ! CONST ORTHORHOMBIC_S : S : ! $ $ Prototype beta-S (mP48, P2_1/a) $ PHASE MONOCLINIC_S % 1 1 ! CONST MONOCLINIC_S : S : ! $ $ Prototype FeS (hP24, P-62c), alpha $ Prototype NbS (hP16, P6_3mc), beta $ Prototype NiAs (hP4, P6_3/mmc), B8_1, gamma (pyrrhotite) $ PHASE FES % 2 1 1 ! CONST FES : FE VA : S : ! $ $ Prototype alpha-FeS2 (oP6, Pnnm), C18, alpha (marcasite) $ Prototype beta-FeS2 (cP12, Pa-3), C2, beta (pyrite) $ PHASE FES2 % 2 1 2 ! CONST FES2 : FE : S : ! $ ------------------------------------------------------------------------------ $ Defaults $ DEFINE-SYSTEM-DEFAULT ELEMENT 2 ! DEFAULT-COM DEFINE_SYSTEM_ELEMENT VA /- ! DEFAULT_COM REJECT_PHASE LIQUID ! TYPE-DEF % SEQ * ! TYPE-DEF A GES AMEND_PHASE_DESCRIPTION @ MAGNETIC -3 0.28 ! TYPE-DEF B GES AMEND_PHASE_DESCRIPTION @ MAGNETIC -1 0.4 ! FUNCTION ZERO 298.15 0; 6000 N ! FUNCTION UN_ASS 298.15 0; 6000 N ! FUNCTION R 298.15 +8.31451; 6000 N ! $ ------------------------------------------------------------------------------ $ Element data $ ------------------------------------------------------------------------------ $ Fe $ $ ORTHORHOMBIC_A20 and TETRAGONAL_U added im unary 4.1 $ PAR G(BCC_A2,FE:VA),, +GHSERFE;,, N 91Din ! PAR TC(BCC_A2,FE:VA),, 1043.00;,, N 91Din ! PAR BM(BCC_A2,FE:VA),, 2.22;,, N 91Din ! PAR G(FCC_A1,FE:VA),, +GFCCFE;,, N 91Din ! PAR TC(FCC_A1,FE:VA),, -201.00;,, N 91Din ! PAR BM(FCC_A1,FE:VA),, -2.10;,, N 91Din ! PAR G(HCP_A3,FE:VA),, +GHCPFE;,, N 91Din ! $PAR G(CBCC_A12,FE:VA),, +GHSERFE+4745;,, N 91Din ! $PAR G(CUB_A13,FE:VA),, +GHSERFE+3745;,, N 91Din ! $PAR G(ORTHORHOMBIC_A20,FE),, +GHSERFE+5000;,, N 99SGUN ! $PAR G(TETRAGONAL_U,FE),, +GHSERFE+5000;,, N 99SGUN ! PAR G(LIQUID,FE),, +GLIQFE;,, N 91Din ! $ PAR G(ION,FE+2:VA),, +GLIQFE;,, N 91Din ! $ FUNCTION GHSERFE 298.15 +1225.7+124.134*T-23.5143*T*LN(T) -0.00439752*T**2-5.8927E-08*T**3+77359*T**(-1); 1811.00 Y -25383.581+299.31255*T-46*T*LN(T)+2.29603E+31*T**(-9); 6000.00 N ! FUNCTION GFCCFE 298.15 -1462.4+8.282*T-1.15*T*LN(T) +6.4E-04*T**2+GHSERFE; 1811.00 Y -1713.815+0.940009*T+GHSERFE+4.9251E+30*T**(-9); 6000.00 N ! FUNCTION GHCPFE 298.15 -3705.78+12.591*T-1.15*T*LN(T) +6.4E-04*T**2+GHSERFE; 1811.00 Y -3957.195+5.249009*T+GHSERFE+4.9251E+30*T**(-9); 6000.00 N ! FUNCTION GLIQFE 298.15 +12040.17-6.55843*T+GHSERFE-3.67516E-21*T**7; 1811.00 Y -10838.83+291.302*T-46*T*LN(T); 6000.00 N ! $ ------------------------------------------------------------------------------ $ S $ $ FCC_A1 and BCC_A2 revised in unary 3.0 $ ORTHORHOMBIC_S and LIQUID modified in unary 4.1 $ MONOCLINIC revised in unary 4.1 $ ORTHORHOMBIC_S and LIQUID revised in unary 4.4 $ $ Data for S changed from SGTE unary database v4.1 (1999) to v4.4 (2001). $ The source of these data is unknown. $ The older data are used in LBall-v7+fun.tdb. $ The newer data are used in SGSOL 5.0. $ The older data are kept here as well. $ PAR G(ORTHORHOMBIC_S,S),, +GHSERSS; 1300 N 99SGUN ! PAR G(MONOCLINIC_S,S),, +GHSERSS+188.29+2.8932*T -0.57614*T*LN(T); 1300 N 99SGUN ! PAR G(FCC_A1,S:VA),, +GHSERSS+105000; 1300 N Sundm ! $PAR G(FCC_A1,S:VA),, +GHSERSS+30000+32*T; 1300 N 91Din ! PAR G(BCC_A2,S:VA),, +GHSERSS+105000; 1300 N Sundm ! $PAR G(BCC_A2,S:VA),, +GHSERSS+31000+32*T; 1300 N 91Din ! PAR G(LIQUID,S),, +GLIQSS; 1300 N 99SGUN ! $ PAR G(ION,S),, +GLIQSS; 1300 N 99SGUN ! $ PAR G(FES,VA:S),, +GHSERSS+106203+32*T; 1300 N 92Sun2 ! $ FUNCTION GHSERSS 298.15 -5228.956+55.401762*T-11.007*T*LN(T) -0.026529*T**2+7.754333E-06*T**3; 368.30 Y -6513.769+94.676922*T-17.941839*T*LN(T) -0.010895125*T**2+1.402558E-06*T**3+39910*T**(-1); 1300.00 N ! FUNCTION GLIQSS 298.15 -4001.549+77.889686*T-15.504*T*LN(T) -0.018629*T**2-2.4942E-07*T**3-113945*T**(-1); 388.36 Y -5285183.35+118449.585*T-19762.4*T*LN(T) +32.79275*T**2-0.0102214167*T**3+2.646735E+08*T**(-1); 428.15 Y -8174995.23+319914.078*T-57607.3*T*LN(T) +135.3045*T**2-0.0529973333*T**3; 432.25 Y -219408.801+7758.83993*T-1371.85*T*LN(T) +2.845035*T**2-0.00101380333*T**3; 453.15 Y +92539.872-1336.36627*T+202.958*T*LN(T) -0.2531915*T**2+5.18835E-05*T**3-8202200*T**(-1); 717.00 Y -6889.972+176.35482*T-32*T*LN(T); 1300.00 N ! $ ------------------------------------------------------------------------------ $ Binary system $ $ From B. Sundman 1992 (included in LB Vol. 3) $ $ B. Sundman, unpublished work, 1992. $ $ Checked against LB. Checked at 6000 K. $ $ Old SGTE data for S are used (Ver. 4.1). $ PAR G(ION,FE+2:S-2),, +2*GLIQFE+2*GLIQSS -208550-2.958*T;,, N 92Sun2 ! PAR L(ION,FE+2:S-2,S;0),, +96626-43.614*T;,, N 92Sun2 ! PAR L(ION,FE+2:S-2,S;1),, -145966+49.429*T;,, N 92Sun2 ! PAR L(ION,FE+2:S-2,VA;0),, +63012-17.778*T;,, N 92Sun2 ! PAR L(ION,FE+2:S-2,VA;1),, -2277-13.217*T;,, N 92Sun2 ! $ PAR L(FCC_A1,FE,S:VA;0),, -106800-21*T;,, N 92Sun2 ! PAR L(BCC_A2,FE,S:VA;0),, -122743-17*T;,, N 92Sun2 ! $ PAR G(FES,FE:S),, +GHSERFE+GHSERSS -106590-19.229*T+1.81726*T*LN(T);,, N 92Sun2 ! PAR L(FES,FE,VA:S;0),, -190667-7.1633*T;,, N 92Sun2 ! $ PAR G(FES2,FE:S),, +GHSERFE+2*GHSERSS -177848+48.566*T;,, N 92Sun2 ! $ ------------------------------------------------------------------------------ $ ASSESSED_SYSTEM FE-S(TDB -* +ION +FCC_A1 +BCC_A2 +MONOCLINIC_S +ORTHORHOMBIC_S +FES +FES2 ;G5 C_S:IONIC/FE+2:S MAJ:IONIC/FE+2:VA ;P3 TMM:300/2000 STP:.51/1700/-2) ! $ $ LIST-OF-REFERENCE NUMBER SOURCE Null 'Unknown source' Same 'Same or similar interaction as in the corresponding stable phase' REFLAV 'Laves phase convention: G(LAVES,X:X)=+3*GHSERXX+15000' Sundm 'B. Sundman, unpublished, SGTE unary database V.3.0, 1996; S' 91Din 'A.T. Dinsdale, Calphad, 15, 317-425(1991).' 92Sun2 'B. Sundman, unpublished work, 1992; Fe-S' 99SGUN 'SGTE unary database V.4.1, 1999.' !