/
nbre_liu.tdb
130 lines (123 loc) · 6.39 KB
/
nbre_liu.tdb
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
$ 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