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alfe_sei.TDB
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alfe_sei.TDB
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$ ALFE
$
$ -----------------------------------------------------------------------------
$ 2006.12.21
$ 2007.02.20 mod ( 386.15 --> 368.15 )
$
$ TDB file created by K.Hashimoto and T.Abe,
$
$ Particle Simulation and Thermodynamics Group, National Institute for
$ Materials Science. 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
$
$ e-mail: abe.taichi@nims.go.jp
$
$ Copyright (C) NIMS 2007
$ -----------------------------------------------------------------------------
$
$ The parameter set is taken from
$ COST 507, Thermochemical database for light metal alloys, vol.2
$ Ed. I.Ansara, A.T.Dinsdale, M.H.Rand, (1998)
$ ISBN: 92-828-3902-8
$
$ -----------------------------------------------------------------------------
$
ELEMENT /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00!
ELEMENT VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00!
ELEMENT AL FCC_A1 26.981539 4577.296 28.3215!
ELEMENT FE BCC_A2 55.847 4489 27.28 !
$
$--------1---------2---------3---------4---------5---------6---------7---------8
$
FUNCTION UN_ASS 298.15 0; 300.00 N !
FUNCTION GHSERAL 298.15 -7976.15+137.093038*T-24.3671976*T*LN(T)
-.001884662*T**2-8.77664E-07*T**3+74092*T**(-1); 700 Y
-11276.24+223.048446*T-38.5844296*T*LN(T)+.018531982*T**2
-5.764227E-06*T**3+74092*T**(-1); 933.47 Y
-11278.378+188.684153*T-31.748192*T*LN(T)-1.230524E+28*T**(-9); 2900 N !
FUNCTION GHSERFE 298.15 +1225.7+124.134*T-23.5143*T*LN(T)
-.00439752*T**2-5.8927E-08*T**3+77359*T**(-1); 1811 Y
-25383.581+299.31255*T-46*T*LN(T)+2.29603E+31*T**(-9); 6000 N !
$
FUNCTION GALBCC 298.15 +10083-4.813*T+GHSERAL#; 6000 N !
FUNCTION GBCCAL 298.15 +10083-4.813*T+GHSERAL#; 6000 N !
FUNCTION GALLIQ 298.15 +11005.029-11.841867*T
+7.934E-20*T**7+GHSERAL#; 933.47 Y
+10482.382-11.253974*T+1.231E+28*T**(-9)+GHSERAL#; 2900 N !
FUNCTION GFEFCC 298.15 -1462.4+8.282*T-1.15*T*LN(T)
+6.4E-04*T**2+GHSERFE#; 1811 Y
-1713.815+0.94001*T+0.49251E+31*T**(-9)+GHSERFE#; 6000 N !
FUNCTION GFELIQ 298.15 +12040.17-6.55843*T
-3.67516E-21*T**7+GHSERFE#; 1811 Y
+14544.751-8.01055*T-2.29603E+31*T**(-9)+GHSERFE#; 6000 N !
$
TYPE_DEFINITION % SEQ *!
DEFINE_SYSTEM_DEFAULT ELEMENT 2 !
DEFAULT_COMMAND DEF_SYS_ELEMENT VA !
$
PHASE LIQUID % 1 1.0 !
CONSTITUENT LIQUID :AL,FE: !
PARAMETER G(LIQUID,AL;0) 298.15 +GALLIQ#; 6000 N !
PARAMETER G(LIQUID,FE;0) 298.15 +GFELIQ#; 6000 N !
PARAMETER G(LIQUID,AL,FE;0) 298.15 -91976.5+22.1314*T; 6000 N !
PARAMETER G(LIQUID,AL,FE;1) 298.15 -5672.58+4.8728*T; 6000 N !
PARAMETER G(LIQUID,AL,FE;2) 298.15 +121.9; 6000 N !
TYPE_DEFINITION & GES A_P_D B2_BCC DIS_PART BCC_A2 ,,,!
TYPE_DEFINITION - GES A_P_D BCC_A2 MAGNETIC -1.0 0.4 !
PHASE BCC_A2 %&- 2 1 3 !
CONSTITUENT BCC_A2 :AL,FE: VA : !
PARAMETER G(BCC_A2,AL:VA;0) 298.15 +GALBCC#; 2900 N !
PARAMETER G(BCC_A2,FE:VA;0) 298.15 +GHSERFE#; 6000 N !
PARAMETER TC(BCC_A2,FE:VA;0) 298.15 1043; 6000 N !
PARAMETER BMAGN(BCC_A2,FE:VA;0) 298.15 2.22; 6000 N !
$ PARAMETER G(BCC_A2,AL,FE:VA;0) 298.15 +4.0*(-30740+7.9972*T);
PARAMETER G(BCC_A2,AL,FE:VA;0) 298.15 -122960.+31.9888*T; 6000 N !
$ PARAMETER G(BCC_A2,AL,FE:VA;1) 298.15 +8.0*(368.15);
PARAMETER G(BCC_A2,AL,FE:VA;1) 298.15 +2945.2; 6000 N !
PARAMETER TC(BCC_A2,AL,FE:VA;1) 298.15 +504; 6000 N !
$ separate the order and disordered phases
$ -2*860*8.31451
$
PHASE B2_BCC %& 3 0.5 0.5 3 !
CONSTITUENT B2_BCC :AL,FE:AL,FE:VA: !
PARAMETER G(B2_BCC,AL:AL:VA;0) 298.15 0.0; 6000 N !
PARAMETER G(B2_BCC,FE:AL:VA;0) 298.15 -14300.9572; 6000 N !
PARAMETER G(B2_BCC,AL:FE:VA;0) 298.15 -14300.9572; 6000 N !
PARAMETER G(B2_BCC,FE:FE:VA;0) 298.15 0.0; 6000 N !
$ includes the parameters of order + disordered in a single description
$TYPE_DEFINITION + GES A_P_D BCC_B2 MAGNETIC -1.0 0.4 !
$PHASE BCC_B2 %+ 3 0.5 0.5 3 !
$ CONSTITUENT BCC_B2 :AL,FE:AL,FE:VA: !
$ PARAMETER G(BCC_B2,AL:AL:VA;0) 298.15 +GBCCAL#; 6000 N !
$ PARAMETER G(BCC_B2,FE:AL:VA;0) 298.15
$ -37890.478+7.9972*T+0.5*GALBCC#+0.5*GHSERFE#; 6000 N !
$ PARAMETER G(BCC_B2,AL:FE:VA;0) 298.15
$ -37890.478+7.9972*T+0.5*GALBCC#+0.5*GHSERFE#; 6000 N !
$ PARAMETER G(BCC_B2,FE:FE:VA;0) 298.15 +GHSERFE#; 6000 N !
$ PARAMETER TC(BCC_B2,FE:AL:VA;0) 298.15 521.5; 6000 N !
$ PARAMETER BMAGN(BCC_B2,FE:AL:VA;0) 298.15 1.11; 6000 N !
$ PARAMETER TC(BCC_B2,AL:FE:VA;0) 298.15 521.5; 6000 N !
$ PARAMETER BMAGN(BCC_B2,AL:FE:VA;0) 298.15 1.11; 6000 N !
$ PARAMETER TC(BCC_B2,FE:FE:VA;0) 298.15 1043.0; 6000 N !
$ PARAMETER BMAGN(BCC_B2,FE:FE:VA;0) 298.15 2.22; 6000 N !
$ PARAMETER G(BCC_B2,AL,FE:AL:VA;0)
$ 298.15 -22485.072+7.9772*T; 6000 N !
$ PARAMETER G(BCC_B2,AL:AL,FE:VA;0)
$ 298.15 -22485.072+7.9772*T; 6000 N !
$ PARAMETER G(BCC_B2,AL,FE:AL:VA;1) 298.15 +368.15; 6000 N !
$ PARAMETER G(BCC_B2,AL:AL,FE:VA;1) 298.15 +368.15; 6000 N !
$ PARAMETER TC(BCC_B2,AL,FE:AL:VA;0) 298.15 189.0; 6000 N !
$ PARAMETER TC(BCC_B2,AL:AL,FE:VA;0) 298.15 189.0; 6000 N !
$ PARAMETER TC(BCC_B2,AL,FE:AL:VA;1) 298.15 63.0; 6000 N !
$ PARAMETER TC(BCC_B2,AL:AL,FE:VA;1) 298.15 63.0; 6000 N !
$ PARAMETER BMAGN(BCC_B2,AL,FE:AL:VA;0) 298.15 0.0; 6000 N !
$ PARAMETER BMAGN(BCC_B2,AL:AL,FE:VA;0) 298.15 0.0; 6000 N !
$ PARAMETER TC(BCC_B2,AL,FE:FE:VA;0) 289.15 -189.0; 6000 N !
$ PARAMETER TC(BCC_B2,FE:AL,FE:VA;0) 298.15 -189.0; 6000 N !
$ PARAMETER TC(BCC_B2,AL,FE:FE:VA;1) 298.15 63.0; 6000 N !
$ PARAMETER TC(BCC_B2,FE:AL,FE:VA;1) 298.15 63.0; 6000 N !
$ PARAMETER BMAGN(BCC_B2,AL,FE:FE:VA;0) 298.15 0.0; 6000 N !
$ PARAMETER BMAGN(BCC_B2,FE:AL,FE:VA;0) 298.15 0.0; 6000 N !
$ PARAMETER G(BCC_B2,AL,FE:FE:VA;0)
$ 298.15 -24693.972+7.9772*T; 6000 N !
$ PARAMETER G(BCC_B2,FE:AL,FE:VA;0)
$ 298.15 -24693.972+7.9772*T; 6000 N !
$ PARAMETER G(BCC_B2,AL,FE:FE:VA;1) 298.15 +368.15; 6000 N !
$ PARAMETER G(BCC_B2,FE:AL,FE:VA;1) 298.15 +368.15; 6000 N !
TYPE_DEFINITION / GES A_P_D FCC_A1 MAGNETIC -3.0 2.80000E-01 !
PHASE FCC_A1 %/ 2 1 1 !
CONSTITUENT FCC_A1 :AL,FE : VA : !
PARAMETER G(FCC_A1,AL:VA;0) 298.15 +GHSERAL#; 2900 N !
PARAMETER G(FCC_A1,FE:VA;0) 298.15 +GFEFCC#; 6000 N !
PARAMETER TC(FCC_A1,FE:VA;0) 298.15 +67; 6000 N !
PARAMETER BMAGN(FCC_A1,FE:VA;0) 298.15 +0.7; 6000 N !
PARAMETER G(FCC_A1,AL,FE:VA;0) 298.15 -76066.1+18.6758*T; 6000 N !
PARAMETER G(FCC_A1,AL,FE:VA;1) 298.15 +21167.4+1.3398*T; 6000 N !
TYPE_DEFINITION ) GES A_P_D HCP_A3 MAGNETIC -3.0 2.80000E-01 !
PHASE HCP_A3 %) 2 1 .5 !
CONSTITUENT HCP_A3 :AL,FE: VA : !
PARAMETER G(HCP_A3,AL:VA;0) 298.15 +5481-1.8*T+GHSERAL#; 2900 N !
PARAMETER G(HCP_A3,FE:VA;0) 298.15
-3705.78+12.591*T-1.15*T*LN(T)
+6.4E-04*T**2+GHSERFE#; 1.81100E+03 Y
-3957.199+5.24951*T+4.9251E+30*T**(-9)+GHSERFE#; 6000 N !
PARAMETER G(HCP_A3,AL,FE:VA;0) 298.15 -106903.0+20.0*T; 6000 N !
PHASE AL2FE % 2 2 1 !
CONSTITUENT AL2FE :AL:FE: !
PARAMETER G(AL2FE,AL:FE;0) 298.15
-98097.0+18.7503*T+2*GHSERAL#+GHSERFE#; 6000 N !
PHASE AL13FE4 % 3 0.6275 0.235 0.1375 !
CONSTITUENT AL13FE4 :AL:FE:AL,VA: !
PARAMETER G(AL13FE4,AL:FE:AL;0) 298.15
-30714.4+7.44*T+0.765*GHSERAL#+0.235*GHSERFE#; 6000 N !
PARAMETER G(AL13FE4,AL:FE:VA;0) 298.15
-27781.3+7.2566*T+0.6275*GHSERAL#+0.235*GHSERFE#; 6000 N !
PHASE AL5FE2 % 2 5 2 !
CONSTITUENT AL5FE2 :AL:FE: !
PARAMETER G(AL5FE2,AL:FE;0) 298.15
-228576+48.99503*T+5*GHSERAL#+2*GHSERFE#; 6000 N !
PHASE AL5FE4 % 1 1.0 !
CONSTITUENT AL5FE4 :AL,FE : !
PARAMETER G(AL5FE4,AL;0) 298.15 +12178.90-4.813*T+GHSERAL#; 6000 N !
PARAMETER G(AL5FE4,FE;0) 298.15 +5009.03+GHSERFE#; 6000 N !
PARAMETER G(AL5FE4,AL,FE;0) 298.15 -131649+29.4833*T; 6000 N !
PARAMETER G(AL5FE4,AL,FE;1) 298.15 -18619.5; 6000 N !
$ALFE-NIMS