MgNi POP File Example¶
Input: MgNi.POP¶
E-SYM CON P0=1E5 R0=8.314
@@ THERMOCHEMICAL DATA IN LIQUID
@@ 100-300
@@ Data Set 1
TABLE 100
C-N @@,1
CH P LIQ=F 1
S-R-S MG LIQ,,,,,
S-C T=1073, P=P0, X(NI)=@1
LABEL ALA1
EXPERIMENT ACR(MG)=@2:5%
TABLE_VALUE
0.20230 0.771
0.22600 0.722
0.25400 0.672
0.28390 0.623
0.18470 0.746
0.20840 0.710
0.23580 0.667
0.25950 0.626
0.28900 0.570
0.21590 0.709
0.24690 0.656
0.28040 0.600
0.19450 0.740
0.22560 0.681
0.25880 0.635
0.28950 0.577
0.32410 0.519
0.15000 0.822
0.17210 0.787
0.19280 0.748
0.21300 0.708
0.23170 0.678
0.25270 0.640
0.27040 0.607
0.29050 0.577
0.31020 0.550
0.34380 0.506
TABLE_END
@@ Data Set 2
EN-SYM FUN HMRT=HMR/1000;
TABLE 200
C-N @@,1
CH P LIQ=F 1
S-R-S MG LIQ,,,,,
S-R-S NI LIQ,,,,,
S-C T=1005, P=P0, X(NI)=@1
EXPERIMENT HMRT=@2:10%
LABEL ALA2
TABLE_VALUE
0.04800 -2.880
0.10200 -5.780
0.15300 -8.010
0.05300 -3.080
0.09900 -5.490
0.14600 -7.330
0.19400 -9.170
0.02700 -1.620
0.05600 -3.200
0.08500 -4.620
0.05100 -3.220
0.10500 -5.820
0.15700 -7.940
TABLE_END
@@ Data Set 3
ent fun ph1=(hmr+hmr.x(ni)-x(ni)*hmr.x(ni))/1000;
TABLE 300
C-N @@,1
CH P LIQ=F 1
S-R-S MG LIQ,,,,,
S-R-S NI LIQ,,,,,
S-C T=1005, P=P0, X(NI)=@1
EXPERIMENT PH1=@2:10%
LABEL ALA3
TABLE_VALUE
0.02400 -60.360
0.07500 -53.410
0.12800 -44.960
0.02700 -57.860
0.07600 -52.630
0.12200 -41.420
0.17000 -39.540
0.01300 -61.030
0.04100 -54.390
0.07000 -48.550
0.02500 -63.440
0.07800 -48.580
0.13100 -42.170
TABLE_END
@@ WE NOW DEAL WITH 2 PHASE EQUILIBRIA
@@ LIQ-FCC, LIQ-HCP_A3
@@ REFERENCE
@@ 1000-
@@ Data Set 4
TABLE 1000
C-N @@,1
CH P LIQ HCP_A3=F 1
S-C T=@1, P=P0
EXPERIMENT X(LIQ,NI)=@2:5%
EXPERIMENT X(HCP_A3,NI)<0.01:1E-2
S-S-V X(HCP_A3,NI)=1E-3
LABEL ALHC
TABLE_VALUE
900.7 .0235
869.4 .052
836.8 .0741
812.1 .0938
781.0 .1129
TABLE_END
@@ Data Set 5
TABLE 1100
C-N @@,1
CH P LIQ FCC=F 1
S-C T=@1, P=P0
EXPERIMENT X(LIQ,NI)=@2:5%
EXPERIMENT X(FCC,NI)>0.98:1E-2
S-S-V X(FCC,NI)=0.9999
LABEL ALFC
TABLE_VALUE
1428 .8265
1545 .8872
1708 .9762
TABLE_END
@@ Data Set 6
@@NOW DEAL WITH THE EUTECTIC POINT ON THE NI RICH END
C-N 2,1
CH P LIQ,MGNI2,FCC=F 1
S-C P=P0
EXPERIMENT T=1370:2
EXPERIMENT X(LIQ,NI)=0.803:5%
LABEL AIEU
@@ Data Set 7
@@THIS THEN DEALS WITH THE TWO PHASE EQUILIBRIA IN L+MGNI2
TABLE 2000
C-N @@,1
CH P LIQ MGNI2=F 1
S-C X(LIQ,NI)=@2, P=P0
EXPERIMENT T=@1:5
LABEL ALM2
TABLE_VALUE
1054.4 .3004
1140.4 .3298
1163.9 .3388
1345 .3832
1385 .4347
1412 .4914
1418 .554
1417 .6236
1418 .6536
1413 .7012
1370 .7349
TABLE_END
@@ Data Set 8
@@ THIS DEALS WITH THE PERITECTIC MG2NI REACTION
C-N 10,1
CH P LIQ,MGNI2,MG2NI=F 1
S-C P=P0
EXPERIMENT T=1033:2
EXPERIMENT X(LIQ,NI)=0.29:5%
LABEL APER
@@ Data Set 9
@@THIS THEN TAKES CARE OF THE EUTECTIC ON THE MG RICH END
C-N 11,1
CH P LIQ,HCP_A3,MG2NI=F 1
S-C P=P0
EXPERIMENT T=779:2
EXPERIMENT X(LIQ,NI)=0.113:5%
LABEL AEMG
@@ Data Set 10
@@THE FOLLOWING TABLE TAKES CARE OF THE LIQUID MG2NI TWO PHASE
@@EQUILIBIA
TABLE 3000
C-N @@,1
CH P LIQ MG2NI=F 1
S-C X(LIQ,NI)=@2, P=P0
EXPERIMENT T=@1:5
LABEL AM2N
TABLE_VALUE
834.2 .1236
879.9 .1393
917.6 .1563
960.6 .1836
994.5 .2192
1012.7 .2395
1023.2 .2662
TABLE_END
@@ Data Set 11
@@ STABILITY EQUILIBRIA RESTRICTIONS
TABLE 4000
C-N @@,1
CH P FCC MGNI2=F 1
CH P MG2NI=D
S-C T=@1, P=P0
EXPERIMENT DGM(MG2NI)<0:1E-2
LABEL AST1
TABLE_VALUE
1300
1200
1100
1000
900
800
700
600
500
400
300
200
TABLE_END
@@ Data Set 12
TABLE 5000
C-N @@,1
CH P HCP_A3 MG2NI=F 1
CH P MGNI2=D
S-C T=@1, P=P0
EXPERIMENT DGM(MGNI2)<0:1E-2
LABEL AST2
TABLE_VALUE
700
600
500
400
300
200
TABLE_END
@@ Data Set 13
E-SY FUNCTION GLDD=MU(NI).X(NI);
TABLE 6000
C-N @@,1
CH P LIQ=F 1
S-C T=2500, P=P0, X(NI)=@1
EXPERIMENT GLDD>0:1E-2
LABEL ALDD
TABLE_VALUE
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
TABLE_END
SAVE
Output¶
[
# Data set 1
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['NI', 'MG'],
'conditions' : {
'T' : 1073,
'P' : 100000,
'X(NI)' : [
0.20230, 0.22600, 0.25400,
0.28390, 0.18470, 0.20840,
0.23580, 0.25950, 0.28900,
0.21590, 0.24690, 0.28040,
0.19450, 0.22560, 0.25880,
0.28950, 0.32410, 0.15000,
0.17210, 0.19280, 0.21300,
0.23170, 0.25270, 0.27040,
0.29050, 0.31020, 0.34380
],
'reference_states' : {
'MG' : 'LIQ'
}
},
'outputs' : ['ACR(MG)'],
'values' : [[
0.771, 0.722, 0.672,
0.623, 0.746, 0.710,
0.667, 0.626, 0.570,
0.709, 0.656, 0.600,
0.740, 0.681, 0.635,
0.577, 0.519, 0.822,
0.787, 0.748, 0.708,
0.678, 0.640, 0.607,
0.577, 0.550, 0.506
]],
'reference' : 'ALA1'
},
# Data set 2
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['MG', 'NI'],
'conditions' : {
'T' : 1005,
'P' : 100000,
'X(NI)' : [
0.04800, 0.10200, 0.15300,
0.05300, 0.09900, 0.14600,
0.19400, 0.02700, 0.05600,
0.08500, 0.05100, 0.10500,
0.15700
],
'reference_states' : {
'MG' : 'LIQ',
'NI' : 'LIQ'
}
},
'outputs' : ['HMRT'],
'values' : [[
-2.880, -5.780, -8.010,
-3.080, -5.490, -7.330,
-9.170, -1.620, -3.200,
-4.620, -3.220, -5.820,
-7.940
]],
'reference' : 'ALA2'
},
# Data set 3
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['MG', 'NI'],
'conditions' : {
'T' : 1005,
'P' : 100000,
'X(NI)' : [
0.02400, 0.07500, 0.12800,
0.02700, 0.07600, 0.12200,
0.17000, 0.01300, 0.04100,
0.07000, 0.02500, 0.07800,
0.13100
],
'reference_states' : {
'MG' : 'LIQ',
'NI' : 'LIQ'
}
},
'outputs' : ['PH1'],
'values' : [[
-60.360, -53.410, -44.960,
-57.860, -52.630, -41.420,
-39.540, -61.030, -54.390,
-48.550, -63.440, -48.580,
-42.170
]],
'reference' : 'ALA3'
},
# Data set 4
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
},
'HCP_A3' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['NI'],
'conditions' : {
'T' : [ 900.7, 869.4, 836.8, 812.1, 781.0 ],
'P' : 100000,
'reference_states' : {
}
},
'outputs' : ['X(LIQ,NI)', 'X(HCP_A3,NI)'],
'values' : [[ 0.0235, 0.052, 0.0741, 0.0938, 0.1129 ],
{ 'equality' : '<', 'value' : 0.01 }],
'reference' : 'ALHC'
},
# Data set 5
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
},
'FCC' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['NI'],
'conditions' : {
'T' : [ 1428, 1545, 1708 ],
'P' : 100000,
'reference_states' : {
}
},
'outputs' : ['X(LIQ,NI)', 'X(FCC,NI)'],
'values' : [[ 0.8265, 0.8872, 0.9762 ],
{ 'equality' : '>', 'value' : 0.98 }],
'reference' : 'ALFC'
},
# Data set 6
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
},
'MGNI2' : {
'status' : 'FIXED',
'value' : 1.0
},
'FCC' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['NI'],
'conditions' : {
'P' : 100000,
'reference_states' : {
}
},
'outputs' : [ 'T', 'X(LIQ,NI)' ],
'values' : [ 1370, 0.803 ],
'reference' : 'AIEU'
},
# Data set 7
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
},
'MGNI2' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['NI'],
'conditions' : {
'X(LIQ,NI)' : [ 0.3004, 0.3298, 0.3388, 0.3832,
0.4347, 0.4914, 0.5540, 0.6236,
0.6536, 0.7012, 0.7349 ],
'P' : 100000,
'reference_states' : {
}
},
'outputs' : ['T'],
'values' : [[ 1054.4, 1140.4, 1163.9, 1345, 1385,
1412, 1418, 1417, 1418, 1413, 1370 ]],
'reference' : 'ALM2'
},
# Data set 8
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
},
'MGNI2' : {
'status' : 'FIXED',
'value' : 1.0
},
'MG2NI' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['NI'],
'conditions' : {
'P' : 100000,
'reference_states' : {
}
},
'outputs' : [ 'T', 'X(LIQ,NI)' ],
'values' : [ 1033, 0.29 ],
'reference' : 'APER'
},
# Data set 9
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
},
'HCP_A3' : {
'status' : 'FIXED',
'value' : 1.0
},
'MG2NI' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['NI'],
'conditions' : {
'P' : 100000,
'reference_states' : {
}
},
'outputs' : [ 'T', 'X(LIQ,NI)' ],
'values' : [ 779, 0.113 ],
'reference' : 'AEMG'
},
# Data set 10
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
},
'MG2NI' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['NI'],
'conditions' : {
'X(LIQ,NI)' : [ 0.1236, 0.1393, 0.1563,
0.1836, 0.2192, 0.2395,
0.2662 ],
'P' : 100000,
'reference_states' : {
}
},
'outputs' : ['T'],
'values' : [[ 834.2, 879.9, 917.6, 960.6,
994.5, 1012.7, 1023.2 ]],
'reference' : 'AM2N'
},
# Data set 11
{
'phases' : {
'FCC' : {
'status' : 'FIXED',
'value' : 1.0
},
'MGNI2' : {
'status' : 'FIXED',
'value' : 1.0
},
'MG2NI' : {
'status' : 'DORMANT'
}
},
'components' : [],
'conditions' : {
'T' : list(range(1300, 100, -100)),
'P' : 100000,
'reference_states' : {
}
},
'outputs' : ['DGM(MG2NI)'],
'values' : [ { 'equality' : '<', 'value' : 0 } ],
'reference' : 'AST1'
},
# Data set 12
{
'phases' : {
'HCP_A3' : {
'status' : 'FIXED',
'value' : 1.0
},
'MG2NI' : {
'status' : 'FIXED',
'value' : 1.0
},
'MGNI2' : {
'status' : 'DORMANT'
}
},
'components' : [],
'conditions' : {
'T' : list(range(700, 100, -100)),
'P' : 100000,
'reference_states' : {
}
},
'outputs' : ['DGM(MGNI2)'],
'values' : [{ 'equality' : '<', 'value' : 0 }],
'reference' : 'AST2'
},
# Data set 13
{
'phases' : {
'LIQ' : {
'status' : 'FIXED',
'value' : 1.0
}
},
'components' : ['NI'],
'conditions' : {
'T' : 2500,
'P' : 100000,
'X(NI)' : [ (x+1) / 10 for x in range(9) ],
'reference_states' : {
}
},
'outputs' : ['GLDD'],
'values' : [ { 'equality' : '>', 'value' : 0 } ],
'reference' : 'ALDD'
}
]