-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathmcmc_UQ 2.tdb
276 lines (254 loc) · 12.7 KB
/
mcmc_UQ 2.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
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$ Date: 2021-02-03 15:40
$ Components: NB, NI, VA
$ Phases: BCC_A2, BCC_B2, DELTA, FCC_A1, HCP_A3, LIQUID, MU_PHASE, NBNI8
$ Generated by sunhui (pycalphad 0.8.4)
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
ELEMENT NB BCC_A2 92.906 5220.0 36.27 !
ELEMENT NI FCC_A1 58.69 4787.0 29.796 !
ELEMENT VA VACUUM 0.0 0.0 0.0 !
FUNCTION FF0001 1 0; 10000 N !
FUNCTION FF0002 1 0; 10000 N !
FUNCTION FF0004 1 0; 10000 N !
FUNCTION VV0005 298.15 -10000; 6000.0 N !
FUNCTION FF0006 1 0; 10000 N !
FUNCTION FF0008 1.0 213770.0; 10000.0 N !
FUNCTION FF0009 298.15 172401; 6000.0 N !
FUNCTION FF0012 298.15 349643; 6000.0 N !
FUNCTION FF0013 298.15 301487; 6000.0 N !
FUNCTION FF0016 298.15 457914; 6000.0 N !
FUNCTION FF0017 298.15 274720; 6000.0 N !
FUNCTION FF0019 298.15 -129558; 6000.0 N !
FUNCTION FF0020 298.15 514213; 6000.0 N !
FUNCTION FF0021 298.15 377103; 6000.0 N !
FUNCTION FF0023 298.15 68126.8; 6000.0 N !
FUNCTION FF0024 298.15 408532; 6000.0 N !
FUNCTION FF0025 298.15 383155; 6000.0 N !
FUNCTION FF0027 298.15 -143568; 6000.0 N !
FUNCTION FF0028 298.15 226816; 6000.0 N !
FUNCTION FF0029 298.15 206832; 6000.0 N !
FUNCTION FF0031 298.15 -38275.4; 6000.0 N !
FUNCTION FF0036 298.15 473468; 6000.0 N !
FUNCTION FF0037 298.15 335555; 6000.0 N !
FUNCTION FF0039 298.15 214322; 6000.0 N !
FUNCTION VV0109 298.15 0; 6000.0 N !
FUNCTION FF0110 1 0; 10000 N !
FUNCTION FF1003 298.15 -111189.0; 6000.0 N !
FUNCTION FF1004 298.15 8.15289; 6000.0 N !
FUNCTION FF1005 298.15 -47.2511071; 6000.0 N !
FUNCTION FF1008 298.15 8.1474; 6000.0 N !
FUNCTION FF1015 298.15 26.4656; 6000.0 N !
FUNCTION FF1018 298.15 28.8142; 6000.0 N !
FUNCTION FF1024 298.15 34.3145; 6000.0 N !
FUNCTION FF1029 298.15 16.8545; 6000.0 N !
FUNCTION FF116 1 0; 10000 N !
FUNCTION FF1162 1 0; 10000 N !
FUNCTION FF1166 298.15 130; 6000.0 N !
FUNCTION FF1168 1 0; 10000 N !
FUNCTION FF3046 298.15 -6.31498; 6000.0 N !
FUNCTION FF3048 298.15 -27.01069; 6000.0 N !
FUNCTION VV3049 298.15 -28000; 6000.0 N !
FUNCTION FF3051 298.15 -9.45; 6000.0 N !
FUNCTION FF3052 298.15 -62000; 6000.0 N !
FUNCTION FF3053 298.15 -32; 6000.0 N !
FUNCTION FF3054 298.15 108000; 6000.0 N !
FUNCTION FF3055 298.15 -44000; 6000.0 N !
FUNCTION FF3081 298.15 -169357.48; 6000.0 N !
FUNCTION FF3082 298.15 23.195821; 6000.0 N !
FUNCTION FFF006 298.15 -18724.3; 6000.0 N !
FUNCTION FFF007 298.15 5.02405; 6000.0 N !
FUNCTION GHEXTNB 298.15 -3.50119E-7*T**3 + 0.000203475*T**2 - 26.4711*T*LN(T)
+ 142.048*T - 8519.35 + 93398.8*T**(-1); 6000.0 N !
FUNCTION GHSERNB 298.15 -3.5011E-7*T**3 + 0.000203475*T**2 - 26.4711*T*LN(T)
+ 142.045475*T - 8519.353 + 93399*T**(-1); 2750.0 Y -41.77*T*LN(T) +
271.720843*T - 37669.3 + 1.52824E+32*T**(-9); 6000.0 N !
FUNCTION GHSERNI 273.0 -0.0048407*T**2 - 22.096*T*LN(T) + 117.854*T -
5179.159; 1728.0 Y -43.1*T*LN(T) + 279.135*T - 27840.655 +
1.12754E+31*T**(-9); 6000.0 N !
FUNCTION GNBHCP 298.15 2.4*T + GHSERNB# + 10000; 6000.0 N !
FUNCTION UN_ASS 1 0; 10000 N !
FUNCTION VV0014 1 -131558.895591796; 10000 N !
FUNCTION VV0022 1 5953.28834236305; 10000 N !
FUNCTION VV0026 1 -134717.870286792; 10000 N !
FUNCTION VV0030 1 58906.3812678098; 10000 N !
FUNCTION VV0032 1 494327.670935803; 10000 N !
FUNCTION VV0033 1 493119.589916903; 10000 N !
FUNCTION VV0034 1 -150153.83446131; 10000 N !
FUNCTION VV0035 1 2269.70958689655; 10000 N !
FUNCTION VV0038 1 151270.719433344; 10000 N !
FUNCTION VV1014 1 -272623.740220968; 10000 N !
FUNCTION VV1016 1 -130.098044910099; 10000 N !
FUNCTION VV1017 1 -137115.794321021; 10000 N !
FUNCTION VV1019 1 -134.246250078871; 10000 N !
FUNCTION VV1023 1 -242166.471446692; 10000 N !
FUNCTION VV1025 1 -164.026869601384; 10000 N !
FUNCTION VV1165 1 -136819.389731292; 10000 N !
FUNCTION VV1167 1 -661388.244132556; 10000 N !
FUNCTION VV3007 1 -135712.630565805; 10000 N !
FUNCTION VV3009 1 -48.6136863815839; 10000 N !
FUNCTION VV3028 1 -206234.534811725; 10000 N !
FUNCTION VV3030 1 -83.8149404986018; 10000 N !
FUNCTION VV3033 1 -277160.551672838; 10000 N !
FUNCTION VV3045 1 -74877.6174839229; 10000 N !
FUNCTION VV3047 1 113921.089630206; 10000 N !
FUNCTION VV3067 1 -213276.639444082; 10000 N !
FUNCTION VV3167 1 -254956.646403948; 10000 N !
FUNCTION VV3168 1 -453346.795238934; 10000 N !
FUNCTION VV3169 1 -43613.1051073698; 10000 N !
TYPE_DEFINITION % SEQ * !
DEFINE_SYSTEM_DEFAULT ELEMENT 2 !
DEFAULT_COMMAND DEFINE_SYSTEM_ELEMENT VA !
TYPE_DEFINITION ^ GES AMEND_PHASE_DESCRIPTION BCC_A2 MAGNETIC -1.0 0.4 !
TYPE_DEFINITION & GES AMEND_PHASE_DESCRIPTION FCC_A1 MAGNETIC -3.0 0.28 !
TYPE_DEFINITION * GES AMEND_PHASE_DESCRIPTION HCP_A3 MAGNETIC -3.0 0.28 !
PHASE BCC_A2 %^ 2 1.0 3.0 !
CONSTITUENT BCC_A2 :NB,NI:VA: !
PHASE BCC_B2 % 3 0.5 0.5 3.0 !
CONSTITUENT BCC_B2 :NI:NI:VA: !
PHASE DELTA % 3 1.0 1.0 2.0 !
CONSTITUENT DELTA :NB,NI:NB,NI:NB,NI: !
PHASE FCC_A1 %& 2 1.0 1.0 !
CONSTITUENT FCC_A1 :NB,NI:VA: !
PHASE HCP_A3 %* 2 1.0 0.5 !
CONSTITUENT HCP_A3 :NB,NI:VA: !
PHASE LIQUID % 1 1.0 !
CONSTITUENT LIQUID :NB,NI: !
PHASE MU_PHASE % 5 2.0 2.0 2.0 6.0 1.0 !
CONSTITUENT MU_PHASE :NB,NI:NB,NI:NB,NI:NB,NI:NB,NI: !
PHASE NBNI8 % 2 1.0 8.0 !
CONSTITUENT NBNI8 :NB:NI: !
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$ NB $
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
PARAMETER G(BCC_A2,NB:VA;0) 298.15 GHSERNB#; 6000.0 N !
PARAMETER G(DELTA,NB:NB:NB;0) 298.15 4*GHSERNB# + 75531.9589; 6000.0 N !
PARAMETER G(FCC_A1,NB:VA;0) 298.15 1.7*T + GHEXTNB# + 13500; 6000.0 N !
PARAMETER G(HCP_A3,NB:VA;0) 298.15 2.4*T + GHEXTNB# + 10000; 6000.0 N !
PARAMETER G(LIQUID,NB;0) 273.0 -3.06098E-23*T**7 - 10.816417*T + GHSERNB# +
29781.555; 2750.0 Y -10.964695*T + GHSERNB# + 30169.902 -
1.528238E+32*T**(-9); 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NB:NB:NB;0) 298.15 T*FF116# + FF0008# +
13*GHSERNB#; 6000.0 N !
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$ NI $
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
PARAMETER BMAGN(BCC_A2,NI:VA;0) 298.15 0.85; 6000.0 N !
PARAMETER G(BCC_A2,NI:VA;0) 298.15 -3.556*T + GHSERNI# + 8715.084; 6000.0 N !
PARAMETER TC(BCC_A2,NI:VA;0) 298.15 575; 6000.0 N !
PARAMETER G(BCC_B2,NI:NI:VA;0) 298.15 1.0E-8; 6000.0 N !
PARAMETER G(DELTA,NI:NI:NI;0) 298.15 T*FF0004# + 4*GHSERNI# + 9108.14077;
6000.0 N !
PARAMETER BMAGN(FCC_A1,NI:VA;0) 298.15 0.52; 6000.0 N !
PARAMETER G(FCC_A1,NI:VA;0) 298.15 GHSERNI#; 6000.0 N !
PARAMETER TC(FCC_A1,NI:VA;0) 298.15 633; 6000.0 N !
PARAMETER BMAGN(HCP_A3,NI:VA;0) 298.15 0.52; 6000.0 N !
PARAMETER G(HCP_A3,NI:VA;0) 298.15 1.255*T + GHSERNI# + 1046; 6000.0 N !
PARAMETER TC(HCP_A3,NI:VA;0) 298.15 633; 6000.0 N !
PARAMETER G(LIQUID,NI;0) 273.0 -3.82318E-21*T**7 - 9.397*T + GHSERNI# +
16414.686; 1728.0 Y -10.537*T + GHSERNI# + 18290.88 - 1.12754E+31*T**(-9);
6000.0 N !
PARAMETER G(MU_PHASE,NI:NI:NI:NI:NI;0) 298.15 FF0039# + 13*GHSERNI#; 6000.0 N
!
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$ NB-NI $
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
PARAMETER G(BCC_A2,NB,NI:VA;0) 298.15 T*FFF007# + FFF006#; 6000.0 N !
PARAMETER G(DELTA,NB:NB:NI;0) 298.15 T*FF0002# + 2*GHSERNB# + 2*GHSERNI# -
51972.3634; 6000.0 N !
PARAMETER G(DELTA,NB:NI:NB;0) 298.15 T*FF0001# + 3*GHSERNB# + GHSERNI# +
44073.1739; 6000.0 N !
PARAMETER G(DELTA,NB:NI:NI;0) 298.15 T*FF1004#*LN(T) + T*FF1005# + FF1003# +
GHSERNB# + 3*GHSERNI#; 6000.0 N !
PARAMETER G(DELTA,NI:NB:NB;0) 298.15 T*FF0001# + 3*GHSERNB# + GHSERNI# +
44215.9711; 6000.0 N !
PARAMETER G(DELTA,NI:NB:NI;0) 298.15 T*FF1008#*LN(T) + T*VV3009# + GHSERNB# +
3*GHSERNI# + VV3007#; 6000.0 N !
PARAMETER G(DELTA,NI:NI:NB;0) 298.15 T*FF0002# + 2*GHSERNB# + 2*GHSERNI# -
51972.3634; 6000.0 N !
PARAMETER G(DELTA,NB:NB,NI:NB;0) 298.15 FF0006#; 6000.0 N !
PARAMETER G(DELTA,NB:NB,NI:NI;0) 298.15 VV0005#; 6000.0 N !
PARAMETER G(DELTA,NB,NI:NB:NB;0) 298.15 FF0006#; 6000.0 N !
PARAMETER G(DELTA,NB,NI:NB:NI;0) 298.15 VV0005#; 6000.0 N !
PARAMETER G(DELTA,NB,NI:NI:NB;0) 298.15 FF0110#; 6000.0 N !
PARAMETER G(DELTA,NB,NI:NI:NI;0) 298.15 VV0109#; 6000.0 N !
PARAMETER G(DELTA,NI:NB,NI:NB;0) 298.15 FF0110#; 6000.0 N !
PARAMETER G(DELTA,NI:NB,NI:NI;0) 298.15 VV0109#; 6000.0 N !
PARAMETER BMAGN(FCC_A1,NB,NI:VA;0) 298.15 1.0E-8; 6000.0 N !
PARAMETER G(FCC_A1,NB,NI:VA;0) 298.15 T*FF3051# + FF3052#; 6000.0 N !
PARAMETER G(FCC_A1,NB,NI:VA;1) 298.15 T*FF3053# + FF3054#; 6000.0 N !
PARAMETER G(FCC_A1,NB,NI:VA;2) 298.15 FF3055#; 6000.0 N !
PARAMETER TC(FCC_A1,NB,NI:VA;0) 298.15 -1200; 6000.0 N !
PARAMETER TC(FCC_A1,NB,NI:VA;1) 298.15 760; 6000.0 N !
PARAMETER G(LIQUID,NB,NI;0) 298.15 T*FF3046# + VV3045#; 6000.0 N !
PARAMETER G(LIQUID,NB,NI;1) 298.15 T*FF3048# + VV3047#; 6000.0 N !
PARAMETER G(LIQUID,NB,NI;2) 298.15 VV3049#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NB:NB:NI;0) 298.15 T*FF116# + FF0009# +
12*GHSERNB# + GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NB:NI:NB;0) 298.15 T*FF1015#*LN(T) + T*FF116# +
T*VV1016# + 7*GHSERNB# + 6*GHSERNI# + VV1014#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NB:NI:NI;0) 298.15 T*FF1018#*LN(T) + T*FF116# +
T*VV1019# + 6*GHSERNB# + 7*GHSERNI# + VV1017#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NI:NB:NB;0) 298.15 T*FF116# + FF0012# +
11*GHSERNB# + 2*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NI:NB:NI;0) 298.15 T*FF116# + FF0013# +
10*GHSERNB# + 3*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NI:NI:NB;0) 298.15 T*FF116# + 5*GHSERNB# +
8*GHSERNI# + VV0014#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NI:NI:NI;0) 298.15 T*FF1024#*LN(T) + T*VV1025# +
4*GHSERNB# + 9*GHSERNI# + VV1023#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NI:NB:NB:NB;0) 298.15 T*FF116# + FF0016# +
11*GHSERNB# + 2*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NI:NB:NB:NI;0) 298.15 T*FF116# + FF0017# +
10*GHSERNB# + 3*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NI:NB:NI:NB;0) 298.15 T*FF1029#*LN(T) + T*VV3030# +
5*GHSERNB# + 8*GHSERNI# + VV3028#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NI:NB:NI:NI;0) 298.15 T*FF116# + FF0019# + 4*GHSERNB#
+ 9*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NI:NI:NB:NB;0) 298.15 T*FF116# + FF0020# + 9*GHSERNB#
+ 4*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NI:NI:NB:NI;0) 298.15 T*FF116# + FF0021# + 8*GHSERNB#
+ 5*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NI:NI:NI:NB;0) 298.15 T*FF116# + 3*GHSERNB# +
10*GHSERNI# + VV0022#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NI:NI:NI:NI;0) 298.15 T*FF116# + FF0023# + 2*GHSERNB#
+ 11*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NB:NB:NB:NB;0) 298.15 T*FF116# + FF0024# +
11*GHSERNB# + 2*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NB:NB:NB:NI;0) 298.15 T*FF116# + FF0025# +
10*GHSERNB# + 3*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NB:NB:NI:NB;0) 298.15 T*FF116# + 5*GHSERNB# +
8*GHSERNI# + VV0026#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NB:NB:NI:NI;0) 298.15 T*FF116# + FF0027# + 4*GHSERNB#
+ 9*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NB:NI:NB:NB;0) 298.15 T*FF116# + FF0028# + 9*GHSERNB#
+ 4*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NB:NI:NB:NI;0) 298.15 T*FF116# + FF0029# + 8*GHSERNB#
+ 5*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NB:NI:NI:NB;0) 298.15 T*FF116# + 3*GHSERNB# +
10*GHSERNI# + VV0030#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NB:NI:NI:NI;0) 298.15 T*FF116# + FF0031# + 2*GHSERNB#
+ 11*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NI:NB:NB:NB;0) 298.15 T*FF116# + 9*GHSERNB# +
4*GHSERNI# + VV0032#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NI:NB:NB:NI;0) 298.15 T*FF116# + 8*GHSERNB# +
5*GHSERNI# + VV0033#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NI:NB:NI:NB;0) 298.15 T*FF116# + 3*GHSERNB# +
10*GHSERNI# + VV0034#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NI:NB:NI:NI;0) 298.15 T*FF116# + 2*GHSERNB# +
11*GHSERNI# + VV0035#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NI:NI:NB:NB;0) 298.15 T*FF116# + FF0036# + 7*GHSERNB#
+ 6*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NI:NI:NB:NI;0) 298.15 T*FF116# + FF0037# + 6*GHSERNB#
+ 7*GHSERNI#; 6000.0 N !
PARAMETER G(MU_PHASE,NI:NI:NI:NI:NB;0) 298.15 T*FF116# + GHSERNB# +
12*GHSERNI# + VV0038#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NB:NB,NI:NB;0) 298.15 VV3033#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB:NB:NI:NB,NI;0) 298.15 T*FF1166# + VV1167#; 6000.0
N !
PARAMETER G(MU_PHASE,NB:NB:NB,NI:NI:NB;0) 298.15 VV3169#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB,NI:NB:NI:NB;0) 298.15 VV3067#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NB,NI:NB:NI:NI;0) 298.15 VV3167#; 6000.0 N !
PARAMETER G(MU_PHASE,NB:NI:NB:NI:NB,NI;0) 298.15 VV1165#; 6000.0 N !
PARAMETER G(MU_PHASE,NB,NI:NB:NB:NI:NB;0) 298.15 VV3168#; 6000.0 N !
PARAMETER G(NBNI8,NB:NI;0) 298.15 T*FF3082# + FF3081# + GHSERNB# +
8*GHSERNI#; 6000.0 N !