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nbre_liu.tdb
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nbre_liu.tdb
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$ RENB
$
$ TDB-file for the thermodynamic assessment of the RE-NB system
$
$-----------------------------------------------------------------------------
$ 2013.05.013
$
$ TDB file created by T.Abe, T.Bolotova, Y.Sawada, K.Hashimoto
$
$ 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 2014
$
$ ------------------------------------------------------------------------------
$ PARAMETERS ARE TAKEN FROM
$ First-principles aided thermodynamic modeling o fthe NB-RE system,
$ X.L.Liu, C.Z.Hargather,Z.-K.Liu, CALPHAD, 41 (2013) 119-127.
$
$ ------------------------------------------------------------------------------
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 RE HCP_A3 1.8621E+02 5.3555E+03 3.6526E+01 !
ELEMENT NB BCC_A2 9.2906E+01 5.2200E+03 3.6270E+01 !
$ ------------------------------------------------------------------------------
$ Lattice stability
$ ------------------------------------------------------------------------------
FUNCTION GHSERRE 298.15 -7695.279+128.421589*T-24.348*T*LN(T)
-2.53505E-3*T**2+0.192818E-6*T**3+32915*T**(-1); 1200 Y
-15775.998+194.667426*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3
+1376270*T**(-1); 2400 Y
-70882.739+462.110749*T-67.956*T*LN(T)+11.84945E-3*T**2-0.788955E-6*T**3
+18075200*T**(-1); 3458 Y
346325.888-1211.371859*T+140.8316548*T*LN(T)-33.764567E-3*T**2
+1.053726E-6*T**3-134548866*T**(-1); 5000 Y
-78564.296+346.997842*T-49.519*T*LN(T); 6000 N !
FUNCTION GLIQRE 298.15 16125.604+122.076209*T-24.348*T*LN(T)
-2.53505E-3*T**2+0.192818E-6*T**3+32915*T**(-1); 1200 Y
8044.885+188.322047*T-33.586*T*LN(T)+2.24565E-3*T**2-0.281835E-6*T**3
+1376270*T**(-1); 2000 Y
568842.665-2527.838455*T+314.1788975*T*LN(T)-89.39817E-3*T**2
+3.92854E-6*T**3-163100987*T**(-1); 3458 Y
-39044.888+335.723691*T-49.519*T*LN(T); 6000 N !
FUNCTION GBCCRE 298.15 17000-3.7*T+GHSERRE; 6000 N !
FUNCTION GFCCRE 298.15 11000-1.5*T+GHSERRE; 6000 N !
$
FUNCTION GHSERNB 298.15
-8519.353+142.045475*T-26.4711*T*LN(T)+0.203475E-3*T**2-0.35012E-6*T**3
+93399*T**(-1); 2750.00 Y
-37669.3+271.720843*T-41.77*T*LN(T)+1528.238E29*T**(-9); 6000.00 N !
FUNCTION GLIQNB 298.15 29781.555-10.816418*T-306.098E-25*T**7+GHSERNB; 2750 Y
-7499.398+260.756148*T-41.77*T*LN(T); 6000.00 N !
FUNCTION GFCCNB 298.15 13500+1.7*T+GHSERNB; 6000 N !
FUNCTION GHCPNB 298.15 10000+2.4*T+GHSERNB; 6000 N !
$------------------------------------------------------------------------------
TYPE_DEFINITION % SEQ *!
DEFINE_SYSTEM_DEFAULT ELEMENT 2 !
DEFAULT_COMMAND DEF_SYS_ELEMENT VA /- !
$
$-------------------------------------------------------------------------------
$ PARAMETERS FOR BCC_RENB
$-------------------------------------------------------------------------------
PHASE BCC_RENB % 1 1 !
CONSTITUENT BCC_RENB : RE, NB : !
PARAMETER G( BCC_RENB,RE;0) 298.5 GBCCRE; 6000 N !
PARAMETER G( BCC_RENB,NB;0) 298.5 GHSERNB; 6000 N !
PARAMETER G( BCC_RENB,RE,NB;0) 298.5 -101060+10.568*T ; 6000 N !
PARAMETER G( BCC_RENB,RE,NB;1) 298.5 -2300 ; 6000 N !
$-------------------------------------------------------------------------------
$ PARAMETERS FOR HCPRENB
$-------------------------------------------------------------------------------
PHASE HCP_RENB % 1 1 !
CONSTITUENT HCP_RENB : RE, NB : !
PARAMETER G(HCP_RENB,RE;0) 298.5 GHSERRE; 6000 N !
PARAMETER G(HCP_RENB,NB;0) 298.5 GHCPNB; 6000 N !
PARAMETER G(HCP_RENB,RE,NB;0) 298.5 64957-33.387*T ; 6000 N !
$-------------------------------------------------------------------------------
$ PARAMETERS FOR LIQUID_RENB
$-------------------------------------------------------------------------------
PHASE LIQUID_RENB % 1 1 !
CONSTITUENT LIQUID_RENB : RE, NB : !
PARAMETER G(LIQUID_RENB,RE;0) 298.5 GLIQRE; 6000 N !
PARAMETER G(LIQUID_RENB,NB;0) 298.5 GLIQNB; 6000 N !
PARAMETER G(LIQUID_RENB,RE,NB;0) 298.5 -8017 -23.406*T; 6000 N !
PARAMETER G(LIQUID_RENB,RE,NB;1) 298.5 -2001 ; 6000 N !
$-------------------------------------------------------------------------------
$ PARAMETERS FOR FCC_RENB
$-------------------------------------------------------------------------------
PHASE FCC_RENB % 1 1 !
CONSTITUENT FCC_RENB : RE, NB : !
PARAMETER G( FCC_RENB,RE;0) 298.5 GFCCRE; 6000 N !
PARAMETER G( FCC_RENB,NB;0) 298.5 GFCCNB; 6000 N !
PARAMETER G(FCC_RENB,RE,NB;0) 298.5 27628 ; 6000 N !
$-------------------------------------------------------------------------------
$ PARAMETERS FOR SIGMARENB
$-------------------------------------------------------------------------------
PHASE SIGMARENB % 3 10 4 16 !
CONSTITUENT SIGMARENB :RE:NB:RE,NB: !
PARAMETER G(SIGMARENB,RE:NB:RE;0) 298.5
-67437+2.033*T+10*GHSERRE+4*GHSERNB+16*GHSERRE ; 6000 N !
PARAMETER G(SIGMARENB,RE:NB:NB;0) 298.5
-407760 +0.692*T+8.769*0.001*T**2+10*GHSERRE+4*GHSERNB+16*GHSERNB ; 6000 N !
PARAMETER G(SIGMARENB,RE:NB:RE,NB;0) 298.5 -479251 -498.110*T ; 6000 N !
$-------------------------------------------------------------------------------
$ PARAMETERS FOR CHI_RENB
$-------------------------------------------------------------------------------
PHASE CHI_RENB % 3 24 10 24 !
CONSTITUENT CHI_RENB :RE:RE,NB:NB,RE: !
$PARAMETER G(CHI_RENB,RE:RE:RE;0) 298.5 256567 -25.456*T ; 6000 N !
PARAMETER G(CHI_RENB,RE:RE:RE;0) 298.5 +256567
-25.456*T+24*GHSERRE+10*GHSERRE+24*GHSERRE; 6000 N !
PARAMETER G(CHI_RENB,RE:NB:RE;0) 298.5
-758795 -28.528*T+24*GHSERRE+10*GHSERNB+24*GHSERRE ; 6000 N !
PARAMETER G(CHI_RENB,RE:RE:NB;0) 298.5
+252854+24*GHSERRE+10*GHSERRE+24*GHSERNB ; 6000 N !
PARAMETER G(CHI_RENB,RE:NB:NB;0) 298.5
-610088 -13.751*T+24*GHSERRE+10*GHSERNB+24*GHSERNB ; 6000 N !
PARAMETER G(CHI_RENB,RE:NB:RE,NB;0) 298.5 -1648141 -289.844*T ; 6000 N !
PARAMETER G(CHI_RENB,RE:RE,NB:RE ;0) 298.5 -749989 +280.032*T ; 6000 N !
PARAMETER G(CHI_RENB,RE:RE:RE,NB ;0) 298.5 -1200286 ; 6000 N !
PARAMETER G(CHI_RENB,re:RE,NB:NB ;0) 298.5 -352931 ; 6000 N !
$-------------------------------------------------------------------------------
$RE-NB End