modelling of phases in mg-db - computherm llc · computherm llc thermodynamic databases 8 1.3...
TRANSCRIPT
Thermodynamic Database
User’s Guide
Copyright © 2000-2014 CompuTherm LLC
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Contents
1. PanAluminum .................................................................................... 6
1.1 Components .................................................................................... 7
1.2 Suggested Composition Range ......................................................... 7
1.3 Phases ............................................................................................. 8
1.4 Key Elements and Subsystems......................................................... 9
1.5 Database Validation ....................................................................... 10
1.6 References ..................................................................................... 14
2. PanCobalt ......................................................................................... 15
2.1 Components .................................................................................. 16
2.2 Suggested Composition Range ....................................................... 16
2.3 Phases ........................................................................................... 17
2.4 Key Elements and Subsystems....................................................... 18
2.5 Database Validation ....................................................................... 19
2.6 References ..................................................................................... 22
3. PanIron ............................................................................................ 23
3.1 Components .................................................................................. 24
3.2 Suggested Composition Range ....................................................... 24
3.3 Phases ........................................................................................... 25
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3.4 Key Elements and Subsystems....................................................... 26
3.5 Database Validation ....................................................................... 27
3.6 References ..................................................................................... 35
4. PanMagnesium ................................................................................. 36
4.1 Components .................................................................................. 37
4.2 Suggested Composition Range ....................................................... 37
4.3 What's new in PanMg2014 ............................................................. 38
4.4 Phases ........................................................................................... 38
4.5 Key Elements and Subsystems....................................................... 44
4.6 Database Validation ....................................................................... 46
4.7 References ..................................................................................... 54
5. PanMolybdenum ............................................................................... 58
5.1 Components .................................................................................. 59
5.2 Suggested Composition Range ....................................................... 59
5.3 Phases ........................................................................................... 59
5.4 Key Elements and Subsystems....................................................... 61
5.5 Database Validation ....................................................................... 62
5.6 Reference ....................................................................................... 68
6. PanNiobium ...................................................................................... 69
6.1 Components .................................................................................. 70
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6.2 Suggested Composition Range ....................................................... 70
6.3 Phases ........................................................................................... 70
6.4 Key Elements and Subsystems....................................................... 72
6.5 Database Validation ....................................................................... 73
6.6 References ..................................................................................... 81
7. PanNickel ......................................................................................... 82
7.1 Components .................................................................................. 83
7.2 Suggested Composition Range ....................................................... 83
7.3 Phases ........................................................................................... 83
7.4 Key Elements and Subsystems....................................................... 85
7.5 Database Validation ....................................................................... 86
7.6 References ..................................................................................... 94
8. PanNoble .......................................................................................... 95
8.1 Components .................................................................................. 96
8.2 Suggested Composition Range ....................................................... 96
8.3 Phases ........................................................................................... 96
8.4 Key Elements and Subsystems....................................................... 98
8.5 Database Validation ....................................................................... 99
8.6 References ................................................................................... 102
9. PanSolution .................................................................................... 103
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9.1 General Information ..................................................................... 104
10. PanTitanium ................................................................................... 106
10.1 Components ............................................................................. 107
10.2 Suggested Composition Range ................................................... 107
10.3 Phases ...................................................................................... 107
10.4 Sub-System Information ........................................................... 108
10.5 Database Validation .................................................................. 110
10.6 References ................................................................................ 118
11. PanBMG ......................................................................................... 120
11.1 Components ............................................................................. 121
11.2 Suggested Composition Range ................................................... 121
11.3 Phases ...................................................................................... 121
11.4 Sub-System Information ........................................................... 123
11.5 Database Validation .................................................................. 125
11.6 References ................................................................................ 129
12. ADAMIS .......................................................................................... 130
12.1 Components ............................................................................. 131
12.2 Suggested Composition Range ................................................... 131
12.3 Phases ...................................................................................... 131
12.4 Sub-System Information ........................................................... 133
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12.5 Database Validation .................................................................. 134
12.6 Applications .............................................................................. 137
12.7 References ................................................................................ 137
13. MDT Copper ................................................................................... 138
13.1 Components ............................................................................. 139
13.2 Suggested Composition Range ................................................... 139
13.3 Phases ...................................................................................... 139
13.4 Key Elements and Subsystems .................................................. 141
13.5 Database Validation .................................................................. 142
13.6 References ................................................................................ 144
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1. PanAluminum
Thermodynamic database for multi-component
Aluminum-rich casting and wrought alloys
Copyright © CompuTherm LLC
Al
Ag B C
Cr
Cu
Fe
Gd
Ge
Hf
Li Mg Mn Ni
Sc
Si
Sn
Sr
Ti
V
Y
Zn Zr
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1.1 Components
Total of 23 components are included in the database as listed here:
Major alloying elements: Al, Cu, Fe, Mg, Mn, Si and Zn
Minor alloying elements: Ag, B, C, Cr, Gd, Ge, Hf, Li, Ni, Sc, Sn, Sr, Ti, V,
Y, and Zr
1.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 1.1.
It should be noted that this given composition range is rather
conservative. It is derived from the chemistries of the multicomponent
commercial alloys that have been used to validate the current database.
In the subsystems, many of these elements can be applied to a much
wider composition range. In fact, some subsystems are valid in the entire
composition range as given in section 1.4.
Table 1.1: Suggested composition range
Element Composition Range (wt.%)
Al 80 ~ 100
Cu 0 ~ 5.5
Fe 0 ~ 1.0
Mg 0 ~ 7.6
Mn 0 ~ 1.2
Si 0 ~ 17.5
Zn 0 ~ 8.1
other 0 ~ 0.5
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1.3 Phases
Total of 252 phases are included in the current database. The names and
thermodynamic models of the major phases are given in Table 1.2.
Information on all the other phases may be displayed in the TDB Viewer
of Pandat or can be found at www.computherm.com.
Table 1.2: Phase name and related information
Name Lattice Size Constituent
Al15_FeMn3Si2 (16)(4)(1)(2) (Al)(Fe,Mn)(Si)(Al,Si)
Al6_FeMn (6)(1) (Al)(Fe,Mn)
Al7Cu2Fe (7)(2)(1) (Al)(Cu)(Fe)
Al8FeMg3Si6 (8)(3)(1)(6) (Al)(Mg)(Fe)(Si)
Al8FeMnSi2 (16)(2)(2)(3) (Al)(Fe)(Mn)(Si)
AlMgMn_T (18)(3)(2) (Al)(Mg)(Mn)
AlMgZn_Tau (26)(6)(48)(1) (Mg)(Al,Mg)(Al,Mg,Zn)(Al)
Alpha_AlFeSi (0.66)(0.19)(0.05)(0.1) (Al)(Fe)(Si)(Al,Si)
Beta_AlFeSi (0.598)(0.152)(0.1)(0.15) (Al)(Fe,Mn)(Si)(Al,Si)
Cu16Mg6Si7 (0.551724)(0.206897) (0.241379)
(Cu)(Mg)(Si)
Fcc (1)(1) (Ag,Al,Cu,Fe,Gd,Ge,Li,Mg,Mn,Sc,Si,Sn,Zn,Cr,Ni,Ti,V,Zr,Hf,Sr,Y)(B,C,Va)
LiZn2 (1)(2) (Li)(Zn)
Liquid (1) (Ag,Al,B,C,Cr,Cu,Fe,Gd,Ge,Hf,Li,Mg,Mn,Ni,Sc,Si,Sn,Sr,Ti,V,Y,Zn,Zr)
Mg2Si (2)(1) (Mg)(Ge,Si)
Q (0.4375)(0.375)(0.1875) (Al)(Mg)(Cu)
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S (0.5)(0.25)(0.25) (Al)(Mg)(Cu)
T (26)(6)(48)(1) (Mg)(Al,Mg)(Al,Cu,Mg,Zn)(Al)
V (0.38461)(0.15385) (0.46154)
(Al)(Mg)(Cu)
1.4 Key Elements and Subsystems
Key elements of the system are listed as: Al-Cu-Fe-Mg-Mn-Si-Zn. The
modeling status for the constituent binaries and ternaries of these key
elements are given in Tables 1.3-1.4. The color represents the following
meaning:
: Full description
: Full description for major phases
: Extrapolation
Table 1.3: Modeling status of key constituent binary systems
Cu Fe Mg Mn Si Zn
Al Al-Cu Al-Fe Al-Mg Al-Mn Al-Si Al-Zn
Cu Cu-Fe Cu-Mg Cu-Mn Cu-Si Cu-Zn
Fe Fe-Mg Fe-Mn Fe-Si Fe-Zn
Mg Mg-Mn Mg-Si Mg-Zn
Mn Mn-Si Mn-Zn
Si Si-Zn
Table 1.4: Modeling status of key constituent ternary systems
Fe Mg Mn Si Zn
Al-Cu Al-Cu-Fe Al-Cu-Mg Al-Cu-Mn Al-Cu-Si Al-Cu-Zn
Al-Fe Al-Fe-Mg Al-Fe-Mn Al-Fe-Si Al-Fe-Zn
Al-Mg Al-Mg-Mn Al-Mg-Si Al-Mg-Zn
Al-Mn Al-Mn-Si Al-Mn-Zn
Al-Si Al-Si-Zn
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1.5 Database Validation
The PanAl database is validated by a large amount of phase equilibrium
data. Two examples are shown here. Figure 1.1 shows the calculated
isotherm of Al-Cu-Mg-Si at 500ºC with Si content of 1.8wt%. The
experimental data of D.P. Smith [1962Smi] are plotted on it for
comparison. Figure 1.2 shows the calculated isopleth of Al-Fe-Mg-Si at
4wt.%Mg and 0.5wt.%Fe with experimental data from Phillips [1961Phi].
Figure 1.1: Comparison of a calculated isothermal section of Al-Cu-Mg-Si at 1.8wt%Si
and at T=500C with the experimental data [1962Smi]
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Figure 1.2: Comparison of a calculated isopleth of Al-Fe-Mg-Si at 4wt.%Mg and
0.5wt.%Fe with the experimental data [1961Phi]
In addition to the validation of phase equilibria, the current database has
also been subjected to extensive validation by the solidification data of
commercial aluminum alloys. Figure 1.3 presents the Scheil model
predicted solidification paths of Al-5Cu-0.5Mg-0.5Ag (wt%) and Al-5Cu-
0.5Mg-0.5Ag-1.2Li (wt%) alloys. It is seen that 1.2 wt% of Li has
significant effect on this Al alloy.
0 2 4 6 8 10 12 14
400
450
500
550
600
650 Calculation of this work
DTA measurements
T(o
C)
wt.% (Si)
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Figure 1.3: Scheil-model predicted solidification sequence for two aluminum alloys:
Al-Cu-Mg-Ag vs. Al-Cu-Mg-Ag-Li
This database can also supply important parameters for processing
simulation. One of these parameters is partition coefficient. The
calculated partition coefficients have also been extensively validated.
Examples for two Al-Cu-Mg-Zn quaternary alloys are given below.
Figures 1.4 and 1.5 show comparisons between calculated and measured
partition coefficient for Al-4Cu-0.9Mg-2.6Zn (wt%) and Al-2.5Cu-1.3Mg-
2.63Zn (wt%), respectively. The good agreement between the
experimental and calculated results, as shown in these figures, indicates
the reliability of the current PanAl thermodynamic database in providing
thermodynamic input for processing simulation.
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
460
480
500
520
540
560
580
600
620
640
660 Al-5Cu-0.5Mg-0.5Ag (wt.%)
Al-5Cu-0.5Mg-0.5Ag-1.2Li (wt.%)
L=(Al)+Al7CuLi+Al
2CuLi+S+AlMgAg
L=(Al)+Al7CuLi+Al
2CuLi+S
L=(Al)+Al7CuLi+Al
2CuLi
L=(Al)+AlCu_S+AlMgAg
L=(Al)+AlCu_S
T(o
C)
fs
L=(Al) L=(Al)+AlCu_
L=(Al)+Al7CuLi
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Figure 1.4: Comparison between the calculated and experimentally determined
[1998Lia] partition coefficients of alloy Al-4wt%Cu-0.9wt%Mg-2.6wt%Zn
Figure 1.5: Comparison between the calculated and experimentally determined
[1998Lia] partition coefficients of alloy Al-2.5wt%Cu-1.3wt%Mg-2.63wt%Zn
Pa
rtitio
n C
oe
ffic
ien
t
Temperature Celsius
0.0
0.4
0.8
1.2
1.6
520 540 560 580 600 620
Temperature_Celsius
Pa
rtitio
n C
oeffic
ien
t
AlZnMgCu Liang
Partition coefficient of Al-4wt%Cu-0.9wt%Mg-2.6wt%Zn
520 540 560 580 600 6200
0.4
0.8
1.2
1.6
Pa
rtitio
n c
oe
ffic
ien
t
Temperature celsius
0.0
0.4
0.8
1.2
1.6
540 560 580 600 620
Temperature_celsius
Pa
rtitio
n c
oe
ffic
ien
t
ALCuMgZn Liang
Partition coefficient of Al-2.5wt%Cu-1.3wt%Mg-2.63wt%Zn
540 560 580 600 6200
0.4
0.8
1.2
1.6
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The molar volume parameters for the major phases in the PanAl
database are also modeled. Figure 1.6 shows the calculated density of
the Al-6Mg-2Zn-2Cu-0.1Zr (wt.%) alloy from 650oC to room temperature.
Figure 1.6: Calculated density of the Al-6Mg-2Zn-2Cu-0.1Zr (wt.%) alloy using the
molar volume parameters in the PanAl database
1.6 References
[1962Smi] D.P. Smith, Metallurgia, 1, 1962, pp: 223.
[1961Phi] Phillips H.W.L., “Equilibrium diagrams of aluminum alloy systems,” The aluminum development association,
Information bul, London, Dec. 25, 1961, pp: 105-108
[1998Lia] Liang, P., Tarfa, T., Robinson, J.A., Wagner, S., Ochin, P., Harmelin, M.G., Seifert, H.J., Lukas, H.L., Aldinger, F.,
“Experimental investigation and thermodynamic calculation of the Al-Mg-Zn system,” Thermochim. Acta 314, 87-110
(1998).
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2. PanCobalt
Thermodynamic Database for Cobalt-Based
Superalloys
Copyright © CompuTherm LLC
Co
Al B
C
Cr
Cu
Fe
Mn
Mo Nb
Ni
Pt
Re
Si
Ta
Ti
W
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2.1 Components
Total of 17 components are included in the database as listed here:
Al-B-C-Co-Cr-Cu-Fe-Mn-Mo-Nb-Ni-Pt-Re-Si-Ta-Ti-W
2.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 2.1.
It should be noted that this given composition range is rather
conservative. It is derived from the chemistries of the multicomponent
commercial alloys that have been used to validate the current database.
In the subsystems, many of these elements can be applied to a much
wider composition range. In fact, some subsystems are valid in the entire
composition range as given in section 2.4.
Table 2.1: Suggested composition range
Element Composition range (wt%)
Co 50-100
Al 0-50
B,C,Cu,Mn,Pt,Si 0-0.5
Cr 0-30
Mo 0-20
Nb 0-10
Ni 0-50
Fe 0-20
Re 0-20
Ta 0-20
Ti 0-10
W 0-20
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2.3 Phases
Total of 233 phases are included in the current database. The names and
thermodynamic models of the major phases are given in Table 2.2.
Information on all the other phases may be displayed in the TDB Viewer
of Pandat or can be found at www.computherm.com.
Table 2.2: Phase name and related information
Name Lattice Size Constituent
B2 (1)(1) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Pt,Re,Si,Ta,Ti,W) (Co,Cr,Fe,Mn,Mo,Nb,Ni,Pt,Re,Si,Ta,Ti,W,Va)
Bcc (1)(3) (Al,Co,Cr,Cu,Fe,Mn,Mo,Nb,Ni,Pt,Re,Si,Ta,Ti,W) (B,C,Va)
Chi (24)(10)(24) (Cr,Fe,Mo,Ni,Re)(Cr,Mo,Nb,Re,Ta,W) (Cr,Fe,Nb,Ni,Re,Ta,W)
Disorder (1) (Al,Co,Cr,Fe,Mo,Ni,Pt,Re,Ta,T,W)
Fcc (1)(1) (Al,Co,Cr,Cu,Fe,Mn,Mo,Nb,Ni,Pt,Re,Si,Ta,Ti,W) (B,C,Va)
Hcp (1)(0.5) (Al,Co,Cr,Cu,Fe,Mn,Mo,Nb,Ni,Pt,Re,Si,Ta,Ti,W) (B,C,Va)
L12 (0.75)(0.25)(1) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Pt,Re,Si,Ta,Ti,W) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Pt,Re,Si,Ta,Ti,W) (Va)
Laves_C14 (2)(1) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Ta,Ti) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Ta,Ti,W)
Laves_C15 (2)(1) (Al,Co,Cr,Fe,Nb,Ni,Ta,Ti) (Al,Co,Cr,Fe,Mo,Nb,Ta,Ti,W)
Laves_C36 (2)(1) (Al,Co,Cr,Fe,Ni,Ta,Ti) (Al,Co,Cr,Fe,Mo,Nb,Ta,Ti)
Liquid (1) (Al,B,C,Co,Cr,Cu,Fe,Mn,Mo,Nb,Ni,Pt,Re,Si,Ta,Ti,W)
Mu (7)(2)(4) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Ta,W) (Mo,Nb,Ta,Ti,W)
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(Co,Cr,Fe,Mo,Nb,Ni,Ta,Ti,W)
Sigma (8)(4)(18) (Al,Co,Cr,Fe,Mn,Ni,Pt,Re,Ta,W) (Cr,Fe,Mo,Nb,Re,Ta,Ti,W) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Pt,Re,Ta,Ti,W)
2.4 Key Elements and Subsystems
Key elements of the system are listed as: Co-Al-Cr-Fe-Mo-Nb-Ni-Re-Ta-
Ti-W. The current modeling status for the constituent binaries and
ternaries are given in Tables 2.3-2.4. The color represents the following
meaning:
: Full description
: Full description for major phases
: Extrapolation
Table 2.3: Key binaries of the Co-Al-Cr-Fe-Mo-Nb-Ni-Re-Ta-Ti-W system
Co Cr Fe Mo Nb Ni Re Ta Ti W
Al Al-Co Al-Cr Al-Fe Al-Mo Al-Nb Al-Ni Al-Re Al-Ta Al-Ti Al-W
Co Co-Cr Co-Fe Co-Mo Co-Nb Co-Ni Co-Re Co-Ta Co-Ti Co-W
Cr Cr-Fe Cr-Mo Cr-Nb Cr-Ni Cr-Re Cr-Ta Cr-Ti Cr-W
Fe Fe-Mo Fe-Nb Fe-Ni Fe-Re Fe-Ta Fe-Ti Fe-W
Mo Mo-Nb Mo-Ni Mo-Re Mo-Ta Mo-Ti Mo-W
Nb Nb-Ni Nb-Re Nb-Ta Nb-Ti Nb-W
Ni Ni-Re Ni-Ta Ni-Ti Ni-W
Re Re-Ta Re-Ti Re-W
Ta Ta-Ti Ta-W
Ti Ti-W
Table 2.4: Key ternaries of the Co-Al-Cr-Fe-Mo-Nb-Ni-Re-Ta-Ti-W system
Cr Fe Mo Nb Ni Ta Ti W
Co-Al Co-Al-Cr Co-Al-Fe Co-Al-Mo Co-Al-Nb Co-Al-Ni Co-Al-Ta Co-Al-Ti Co-Al-W
Co-Cr Co-Cr-Fe Co-Cr-Mo Co-Cr-Nb Co-Cr-Ni Co-Cr-Ta Co-Cr-Ti Co-Cr-W
Co-Fe Co-Fe-Mo Co-Fe-Nb Co-Fe-Ni Co-Fe-Ta Co-Fe-Ti Co-Fe-W
Co-Ni Co-Mo-Ni Co-Nb-Ni Co-Ni-Ta Co-Ni-Ti Co-Ni-W
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2.5 Database Validation
The current thermodynamic database for cobalt alloys has been
extensively tested and validated using the published experimental data
[2008Ish, 2008Shi]. Some sub-quaternary systems of this database: Co-
Al-Ni-W, Co-Al-Cr-Ni, have been critically assessed, but have not been
published yet.
Figure 2.1 and Figure 2.2 show two calculated isoplethal sections in the
Co-Al-Ni-W quaternary system. Figure 2.1 is a vertical section at 10 at%
of Al and 7.5 at% of W and Figure 2.2 is at 10 at.% of Al and 10 at.% of
W. The measured solidus and ˊ solvus temperatures [2008Ish, 2008Shi]
are plotted on the figures for comparison. In both figures, the calculated
phase boundaries are in good agreement with the experimental data.
Figure 2.3 and 2.4 show two calculated isothermal sections with Ni
content at 60 at% at 1100oC and 1000oC, respectively. The calculated
results agree well with the experimental observations from anneal alloy
samples [2006Bur]. Figure 2.5 shows the comparison between the
calculated liquidus, solidus and ˊ solvus temperatures and the
experimentally measured ones.
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Figure 2.1: Calculated Co-xNi-10Al-7.5W isopleth with measured solidus and ˊ solvus
temperatures [2008Ish, 2008Shi]
Figure 2.2: Calculated Co-xNi-10Al-10W isopleth with measured solidus and ˊ solvus
temperatures [2008Ish, 2008Shi]
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Figure 2.3: Comparison of the calculated 1100oC isothermal section of the Ni-Al-Cr-Co
system with 60 at.% of Ni with experimental observations
Figure 2.4: Comparison of the calculated 1000oC isothermal section of the Ni-Al-Cr-Co
system with 60 at.% of Ni with experimental observations
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900 1000 1100 1200 1300 1400 1500 1600
900
1000
1100
1200
1300
1400
1500
1600
Calc
ula
ted
Tem
pera
ture
(oC
)
Experimental Temperature (oC)
Liquidus
solidus
' solvus
Figure 2.5: Comparison between calculated results and experimental data for Liquidus,
solidus and ˊ solvus temperatures.
2.6 References
[2006Bur] J. Bursik, P. Broz, J. Popovic, "Microstructure and phase equilibria in Ni-Al-Cr-Co alloys", Intermetallics, 2006, 14, 1257-1261.
[2008Ish] K. Ishida, "Intermetallic Compounds in Co-base alloys - Phase Stability and Application to Superalloys", MRS
proceedings, 2008, vol. 1128.
[2008Shi] K. Shinagawa et al., "Phase Equilibria and Microstructure on g' Phase in Co-Ni-Al-W System", Materials Transactions,
2008, 49(6), 1474-1479.
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3. PanIron
Thermodynamic database for multi-component
Fe-rich alloys
Copyright © CompuTherm LLC
Fe
Al As B
C
Ca
Co
Cr
Cu
Mg
Mn
Mo N Nb
Ni
P
Pb
S
Si
Sn
Ti
V
W Zr
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3.1 Components
Total of 24 components are included in the database as listed here:
Major alloy elements: Co, Cr, Fe, Mo, Ni, V and W.
Minor alloy elements: Al, As, B, C, Ca, Cu, Mg, Mn, N, Nb, P, Pb, S, Si,
Sn, Ti and Zr.
3.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 3.1.
It should be noted that this given composition range is rather
conservative. It is derived from the chemistries of the multicomponent
commercial alloys that have been used to validate the current database.
In the subsystems, many of these elements can be applied to a much
wider composition range. In fact, some subsystems are valid in the entire
composition range as given in section 3.4.
Table 3.1: Suggested composition range
Elements Composition Range (wt.%)
Fe 50 ~ 100
Ni 0 ~ 31
Cr 0 ~ 27
Co, Mo 0 ~ 10
Pb, V, W 0 ~ 7
B, C, Cu, Mn, Nb, Si, Ti 0 ~ 4
Al, As, Ca, Mg, N 0 ~ 0.5
P, S, Sn, Zr 0 ~ 0.05
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3.3 Phases
Total of 363 phases are included in the database. The names and
thermodynamic models of the major phases are given in Table 3.2.
Information on all the other phases may be displayed in the TDB Viewer
of Pandat or can be found at www.computherm.com.
Table 3.2: Phase name and related information
Name Lattice Size Constituent
Bcc (ferrite)
(1)(3) (Al,B,Co,Cr,Cu,Fe,Mg,Mn,Mo,Nb,Ni,P,S,Si,Sn,Ti, V,W,Zr)(B,C,N,Va)
Cementite (3)(1) (Co,Cr,Fe,Mn,Mo,Nb,Ni,V,W)(B,C,N)
Fcc (austenite)
(1)(1) (Al,B,Co,Cr,Cu,Fe,Mg,Mn,Mo,Nb,Ni,P,S,Si,Sn,Ti, V,W,Zr)(B,C,N,Va)
Fcc_MC (1)(1) (Al,B,Co,Cr,Cu,Fe,Mg,Mn,Mo,Nb,Ni,P,S,Si,Sn,Ti, V,W,Zr)(B,C,N,Va)
Graphite (1) (B,C)
Hcp (1)(0.5) (Al,B,Co,Cr,Cu,Fe,Mg,Mn,Mo,Nb,Ni,Si,Sn,Ti,V, W,Zr)(B,C,N,Va)
Laves_C14 (2)(1) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Ti,W,Zr) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Ti,W,Zr)
Liquid (1) (Al,B,C,Co,Cr,Cu,Fe,Fe1Si1,Mg,Mn,Mn1Si1,Mo, N,Nb,Ni,P,S,Si,Sn,Ti,V,W,Zr)
M23C6 (20)(3)(6) (Co,Cr,Fe,Mn,Ni,V)(Co,Cr,Fe,Mn,Mo,Ni,V,W) (B,C)
M3C2 (3)(2) (Cr,Mo,V,W)(C)
M5C2 (5)(2) (Fe,Mn,V)(C)
M5Si3 (0.625)(0.375) (Cr,Fe,Mn,Mo,W)(Si)
M6C (2)(2)(2)(1) (Co,Fe,Ni)(Mo,Nb,W)(Co,Cr,Fe,Mo,Nb,Ni,V,W)
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(C)
M7C3 (7)(3) (Co,Cr,Fe,Mn,Mo,Ni,V,W)(C)
Mu_PHASE (7)(2)(4) (Al,Co,Cr,Fe,Mo,Mn,Nb,Ni)(Mo,Nb,W)(Al,Co,Cr, Fe,Mo,Nb,Ni,W)
P_PHASE (24)(20)(12) (Cr,Fe,Ni)(Cr,Fe,Mo,Ni)(Mo)
R_PHASE (27)(14)(12) (Co,Cr,Fe,Mn,Ni)(Mo,W)(Co,Cr,Fe,Mn,Mo,Ni,W)
Sigma (8)(4)(18) (Al,Co,Fe,Mn,Ni,Si)(Cr,Mo,Nb,V,W)(Al,Co,Cr,Fe, Mn,Mo,Nb,Ni,Si,V,W)
3.4 Key Elements and Subsystems
Key elements of the system are listed as: Co-Cr-Fe-Mo-Ni-V-W. The
modeling status for the constituent binaries and ternaries of these key
elements are given in Tables 3.3-3.4. The color represents the following
meaning:
: Full description
: Full description for major phases
: Extrapolation
Table 3.3: Key binary systems for the Co-Cr-Fe-Mo-Ni-V-W
Cr Fe Mo Ni V W
Co Co-Cr Co-Fe Co-Mo Co-Ni Co-V Co-W
Cr Cr-Fe Cr-Mo Cr-Ni Cr-V Cr-W
Fe Fe-Mo Fe-Ni Fe-V Fe-W
Mo Mo-Ni Mo-V Mo-W
Ni Ni-V Ni-W
V V-W
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Table 3.4: Key ternary systems for the major components
3.5 Database Validation
The current thermodynamic database for iron-based alloy systems has
been extensively tested and validated using the published experimental
data. This database can be used to calculate phase equilibria for multi-
component iron alloys, such as the equilibrium between Bcc (ferrite) and
Fcc (austenite). It can be used to predict phase transformation
temperatures, such as liquidus, solidus, and so on. The fraction of each
phase as a function of temperature, partitioning of components in
different phases can also be calculated. In addition to equilibrium
calculations, Scheil simulations can also be carried out using this
database. Some validation results are presented in Figures 3.1 to 3.4.
Figure 3.1 shows comparison between the calculated and experimentally
measured liquidus and solidus temperatures for variety of steels. Figure
3.2 shows comparison between the calculated and experimentally
observed amounts of austenite in duplex stainless steels. Figure 3.3 is a
comparison between the calculated and experimentally measured
partitioning of Fe, Cr, Mo, and Ni in ferrite and austenite.
Co Cr Mo Ni W
Fe-B Fe-B-Co Fe-B-Cr Fe-B-Mo Fe-B-Ni Fe-B-W
Fe-C Fe-C-Co Fe-C-Cr Fe-C-Mo Fe-C-Ni Fe-C-W
Fe-Co Fe-Co-Cr Fe-Co-Mo Fe-Co-Ni Fe-Co-W
Fe-Cr Fe-Cr-Mo Fe-Cr-Ni Fe-Cr-W
Fe-Mo Fe-Mo-Ni Fe-Mo-W
Fe-Ni Fe-Ni-W
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Figure 3.1: Comparison between the calculated and experimentally measured liquidus
and solidus temperatures for iron-based alloys with experimental data from [1977Jer]
Figure 3.2: Comparison between the calculated and experimentally measured amounts
of austenite in duplex stainless steels of austenite (Fcc)
1200
1300
1400
1500
1600
1200 1300 1400 1500 1600
Measured (oC)
Calc
ula
ted
(oC
)
liquidus
solidus
Diagonal
0
20
40
60
80
100
0 20 40 60 80 100
Measured %
Calc
ula
ted
%
83Mae
85Hay
85Tho
91Lon
94Lon
94Bon
94Nys
Diagonal
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Figure 3.3: Comparison between the calculated and experimentally measured
partitioning of Fe, Cr, Mo and Ni in ferrite and austenite
Figures 3.4a to 3.4e are comparisons between the calculated and
experimentally observed equilibrium compositions for Fe, C, Cr, Mo, Si, V
and W in austenite, ferrite and M6C, respectively. These figures show
reasonable agreement between the calculated values using the current
PanFe database and the experimental determined ones.
0
0.4
0.8
1.2
1.6
2
0 0.4 0.8 1.2 1.6 2
Measured
Ca
lcu
late
d
85Hay
91Cor
90Hay
91Mer
94Ham
Diagonal
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Figure 3.4(a): Comparison between the calculated and measured equilibrium
composition of Fe in the Fcc (austenite) phase
Figure 3.4(b): Comparison between the calculated and measured equilibrium
compositions of C, Cr, and Mo in the Fcc (austenite) phase
88
89
90
91
92
93
94
88 89 90 91 92 93 94
Measured
Calc
ula
ted
diagonal
Fe
0
1
2
3
4
5
6
0 1 2 3 4 5 6Measured
Calc
ula
ted
diagonal
C
Cr
Mo
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Figure 3.4(c): Comparison between the calculated and measured equilibrium
compositions of Si, V and W in the Fcc (austenite) phase
Figure 3.4(d): Comparison between the calculated and measured equilibrium
compositions of Cr, Mo, Si, V and W in the Bcc (ferrite) phase
0
0.5
1
1.5
2
0 0.5 1 1.5 2Measured
Calc
ula
ted
diagonal
Si
V
W
0
1
2
3
4
5
6
0 1 2 3 4 5 6Measured
Calc
ula
ted
diagonal
Cr
Mo
Si
V
W
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Figure 3.4(e): Comparison between the calculated and measured equilibrium
compositions of Cr, Mo, Fe, V and W in the M6C phase
The molar volume data are modeled for all the elements of the Bcc and
Fcc phases in the PanFe database. Figure 3.1 shows one example which
compares the calculated molar volume of pure iron (in both ferrite and
austenite states) as a function of temperature with experimental data
[1957Gol, 1995Bas].
0
10
20
30
40
50
60
0 10 20 30 40 50 60
Measured
Calc
ula
ted
diagonal
Cr
V
W
Fe
Mo
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Figure 3.5: Comparison between the calculated and experimental measured molar
volume of pure iron vs. temperature
The molar volumes of Bcc and Fcc phases in the Fe-X binaries can also
be calculated. Figure 3.6 shows the calculated molar volume of both Bcc
and Fcc phases in the Fe-Ni binary system at several temperatures.
Comparisons between calculated and experimental data [1972Mas,
1973Gup and 2005Mis] show good agreement.
One of the most important applications of the molar volume database is
to calculate the relative length change of iron-based alloys during casing
and/or heat-treatment processing. The comparison between the
calculated and experimentally measured relative length change of
SAE5120 alloy is shown in figures 3.7 and good agreements are
obtained.
7.0e-06
7.1e-06
7.2e-06
7.3e-06
7.4e-06
0 200 400 600 800 1000 1200
Temperature [oC]
Vm
[m
3
/mole
_ato
m
s]
austenite
ferrite
Calculated Vm for pure Fe of this workExperimental data [55Bas,57Gol]
Transformation temperature is 910oC
0 200 400 600 800 1000 12007.05e-006
7.15e-006
7.25e-006
7.35e-006
7.45e-006
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Figure 3.6: Comparison between the calculated and experimental measured molar
volume of both BCC and Fcc phases of the Fe-Al binary system vs. Temperature
Figure 3.7: Comparison between the calculated and experimentally measured relative
length change of SAE5120 alloy
6.3e-06
6.4e-06
6.5e-06
6.6e-06
6.7e-06
6.8e-06
6.9e-06
7.0e-06
7.1e-06
7.2e-06
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
fcc-Fe
This work at 873KThis work at 673KThis work at 473KThis work at 298K1972Mas1972Mas1972Mas2005Mis
Fe NiMol. Fracn. Ni
Vm
[m
3
/mole
_ato
m
s]
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 16.3e-006
6.4e-006
6.5e-006
6.6e-006
6.7e-006
6.8e-006
6.9e-006
7e-006
7.1e-006
7.2e-006
6.6e-06
6.7e-06
6.8e-06
6.9e-06
7.0e-06
7.1e-06
7.2e-06
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
bcc-Fe
This work at 298KThis work at 673K2005Mis1973Gup
Fe NiMol. Fracn. Ni
Vm
[m
3
/mole
_ato
m
s]
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 16.6e-006
6.7e-006
6.8e-006
6.9e-006
7e-006
7.1e-006
7.2e-006
0.000
0.002
0.004
0.006
0.008
0.010
0.012
0.014
0.016
100 200 300 400 500 600 700 800 900 1000 1100
Temperature [oC]
L/L
Calculation of this workSAE 5120 heating dilatation curve
100 200 300 400 500 600 700 800 900 1000 11000
0.002
0.004
0.006
0.008
0.01
0.012
0.014
0.016
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3.6 References
[1957Gol] H.J. Goldschmidt, JISI, 186 (1957), 68-78
[1973Gup] A. Sen Gupta, Technology, 9(4) (1973), pp: 280
[1977Jer] Jernkontoret, A Guide to the Solidification of Steels. Jernkontoret, Stockholm, (1977).
[1983Mae] Y. Maehara, Y. Ohmori, J. murayama, N. Fujino and T. Kunitake, Metal Science, 17 (1983), 541-547.
[1984Tho] T. Thorvaldsson, H. Eriksson, J. Kutka and A. Salwen, in
Proceedings of the Conference for Stainless Steels, Goteborg, Sweden, (1984) 101-105.
[1985Hay] F. H. Hayes, J. Less Common Metals, 14 (1985) 89-96.
[1991Cor] M. B. Cortie and J. H. Potgieter, Met. Trans., 22A (1991)
2173-2179.
[1991Lon] R. D. Longbottom and F. H. Hayes, in User Aspects of Phase Diagram, The Institute of Metals, London, (1991) 32-39.
[1991Wis] H. Wisell, Met. Trans., 22A (1991) 1391-1405.
[1994Nys] M. Nystrom and B. Karlsson, in Proceedings of the Conference for Duplex Stainless Steels’94, Welding Institute, Cambridge, (1994) 104.
[1995Bas] Z.S. Basinski et al., Proc. Roy. Soc. A229, (1995), pp: 459-467
[2005Mis] Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, Acta Materialia, 53(2005), pp: 4029
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4. PanMagnesium
Thermodynamic database for multi-component
magnesium-rich casting and wrought alloys
Copyright © CompuTherm LLC
Mg
Ag Al C
Ca
Ce
Cu
Dy
Fe
Gd
La
Li Mn Nd
Ni
Pr
Sc
Se
Si
Sn
Sr
Y
Zn Zr
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4.1 Components
Total of 24 components are included in the database as listed here:
Major components: Mg, Al, Ca, Ce, Cu, Gd, La, Li, Mn, Nd, Si, Sn, Sr, Y,
and Zn
Minor components: Ag, Dy, Fe, Ni, Pr, Sc, and Zr
Trace component: C, Se
4.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 4.1.
It should be noted that this given composition range is rather
conservative. It is derived from the chemistries of the multicomponent
commercial alloys that have been used to validate the current database.
In the subsystems, many of these elements can be applied to a much
wider composition range. In fact, some subsystems are valid in the entire
composition range as given in section 4.5.
Table 4.1: Suggested composition range
Element Type Composition Range
(wt%)
Mg Base 75~100
Al, Ca, Ce, Cu, Gd, La, Li, Mn, Nd, Si, Sn, Sr, Y, Zn
Major 0~10
Ag, Dy, Fe, Ni, Pr, Sc, Zr Minor 0~2
C, Se Trace 0~0.5
The components Ag, Fe, Ni, Sc, and Zr, are classified as "Minor" even
though their coverage in binary systems is similar to most "Major"
components. However, they are covered less extensively in ternary and
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38
quaternary systems as detailed in section 4.5. More restrictions apply to
components C, Dy, Pr, and Se.
4.3 What's new in PanMg2014
Improvements in PanMg2014 compared to the previous version
PanMg2013 focused on extended modeling depth in descriptions
concerning mutual interactions of components in multicomponent alloys
and the addition of three new components.
Key improvements include:
Dy, Pr, and Se are added as new components
Seven new binary system descriptions
Five substantially improved binary system descriptions
One substantially improved ternary system description
More solid solution phases with ternary and higher composition
are unified from separate phase descriptions to a unique phase
description comprising phases with the same crystal structure.
That enables more realistic calculations involving multicomponent
alloy systems.
4.4 Phases
Total of 446 phases are included in the database. The phase names are
selected according to the following strict rules in Table 4.2 for consistent
and intuitive phase identification in different categories. In the category
of solid solution phases, indicated in the TDB Viewer of Pandat as
CEF(SLN), we distinguish
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SE = Solution phase extending to at least one stable phase of an
elemental component, disordered.
SI = Solution intermetallic phase usually described by a model with more
than one sublattice.
In the category of stoichiometric phases (fixed composition) the TDB
Viewer of Pandat displays CEF(ST*), where * indicates the number of
components:
ST1 = Unary stoichiometric phase (C_graph and Se_A8)
ST2 = Binary stoichiometric phase
ST3 = Ternary stoichiometric phase
ST4 = Quaternary stoichiometric phase.
Table 4.2: Rules for phase names in PanMg
Category Rule for phase name
SE solution
CEF(SLN)
Structure names:
Bcc, Bct_A5, Cbcc, Cub, Dhcp, Fcc, Gas, Hcp, Liquid,
Si_diam
SI solution
Name = Selected approximate chemical stoichiometric
formula.
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CEF(SLN) Name is selected close to an important/dominant binary
or ternary intermetallic phase with approximate
stoichiometry:
Al12Mg17, R5Mg41, ....
Name always starts with first element. Elements
alphabetical (AlFe, not FeAl). Exceptions: rare earth –
metal – non-metal.
Wild card "elements" R, M, X are used for extended
solution ranges:
R = Rare earth element (La, Ce,..., Lu)*, M = metal, X = non-
metal (C, N, O, F, P, S, Cl, As, Se, Br, Sb, Te, I)**.
Examples: RAl, RCu6, RMg, RMg12, GdM2, Mg2M
Phases may be distinguished/marked by affix for crystal
structure:
MgZn2_C14, MgZn2_C36, ..., AlCaMg_C36,
RMg12Zn_14H
Phase name may be crystal prototype name, such as
CaCu5;
that phase is stable as binary CaCu5, CeCu5, Cu5Gd,
LaCu5, Cu5Nd, CaNi5,
CeNi5, LaNi5, GdNi5, and NdNi5.
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Temperature polymorphs may be distinguished by affix
_T1, _T2, _T3, ...:
R3Al11_T1 (low temperature), R3Al11_T2 (high
temperature).
Well established phase names might be given as affix,
upper case:
MgYZn3_W, YZn5_H, ...
or with first three letters of the established Greek
symbol, lower case:
AlMgZn_phi, AlMgZn_tau, AlCu_eps, AlCu_gam1,
AlCu_gam2
Stoichiometric
CEF(ST1),
CEF(ST2),
CEF(ST3),
CEF(ST4)
Name = Chemical stoichiometric formula.
Name always starts with first element. Elements
alphabetical;
Exceptions: rare earth element (La, Ce, Pr, Nd, Sm, Eu, Gd,
Tb, Dy, ... Lu) FIRST;
non-metal (C, N, O, F, P, S, Cl, As, Se, Br, Sb, Te, I) LAST.
Examples: AgCa, CeAg, MgSc, SiC, Si3N4, Al4SiC4,
Y2O3
Temperature polymorphs of same stoichiometry are
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distinguished by affix ..._T*
Zn3Zr_T1 (low temperature), Zn3Zr_T2 (high
temperature)
Well established phase names might be given as affix,
upper case:
Mg10YZn_18R
*) Rare earth elements do not include Sc and Y; Lanthanides only R = (La, Ce, Pr,
Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er,Tm, Yb, Lu).
**) Non-metals are from "Pettifor-string", chemical order from 88 to 102, (Sb, As, P,
Te, Se, S, C, I, Br, Cl, N, O, F), and listed according to the periodic table.
The total 446 phases assessed in PanMg2014 comprise the 171 solution
phases (gas phase, liquid, plus 169 solid solution phases) and 275
stoichiometric phases. These 275 comprise two unary, 203 binary, 68
ternary, and two quaternary assessed stoichiometric phases.
As an illustration of the names and models assigned to the various
solution and stoichiometric phases a small representative selection is
listed in Table 4.3. For all 446 phases assessed in PanMg2014 this
information may be displayed in the TDB Viewer of Pandat or be found at
www.computherm.com.
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Table 4.3: Example of phase names and related information
Name Model Lattice
Size Constituent
Gas *) GAS (1)
(Ag,Al,Al2,C,C2,C3,C4,C5,Ca,Ce,Cu,Cu2,Dy,Fe,Gd,Li,Li2,Mg,
Mg2,Mn,Nd,Ni,Pr,Sc,Sc2,Se,Se2,Se3,Se4,Se5,Se6,Se7,Se8,Si,Si2,Si3,Si4,Sn,Sr,Y,Zn,Zr,AlC,CSi,CSi2,C2Si)
Liquid CEF (SLN)
(1) (Ag,Al,C,Ca,Ca2Sn,Ce,Cu,Dy,Fe,Gd,La,Li,Mg,Mg2Sn,Mn,Nd,Ni,Pr,Sc,Se,Si,Sn,Sr,Y,Zn,Zr)
Hcp CEF (SLN)
(1) (Ag,Al,Ca,Ce,Cu,Dy,Fe,Gd,La,Li,Mg,Mn,Nd,Ni,Pr,Sc,Se,Si,Sn,Sr,Y,Zn,Zr)
Al12Mg17 CEF (SLN)
(10)(24)(24) (Mg)(Al,Ca,Cu,Li,Mg,Zn)(Al,Cu,Mg,Zn)
Al11Mn4_T1 CEF (SLN)
(11)(4) (Al)(Fe,Mn)
Al11Mn4_T2 CEF (SLN)
(29)(10) (Al,Mn)(Mn)
Al2Ca_C15 CEF (SLN)
(0.666667)(0.333333)
(Al,Mg)(Ca,Sr)
CaCu5 CEF (SLN)
(0.166667)(0.833333)
(Ca,Ce,La,Gd,Nd,Y)(Al,Cu,Ni)
GdM2_C15 CEF (SLN)
(0.333333) (0.666667)
(Gd,Y)(Li,Mg,Zn)
R5Mg41 CEF (SLN)
(5)(41) (Ca,Ce,La,Nd,Y)(Mg,Zn)
Si_diam CEF (SLN)
(1) (Al,C,Si,Sn,Zn)
Se_A8 CEF (ST1)
(1) (Se)
Ag2Ca CEF (ST2)
(0.666667) (0.333333)
(Ag)(Ca)
Al2CaSi2 CEF
(ST3) (0.4)(0.2)(0.4) (Al)(Ca)(Si)
Al17Cu9Mg45Si29
CEF (ST4)
(0.17)(0.09) (0.45)(0.29)
(Al)(Cu)(Mg)(Si)
*) For liquidus projection calculations it is usually recommended to suspend the gas phase
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4.5 Key Elements and Subsystems
The modeling status for the constituent binaries, ternaries and
quaternaries is given in Tables 4.4-4.7. All binary systems for the 20
component-subset, excluding more restricted components, are listed in
Table 4.4. Modeled binary systems formed among the more restricted
components C, Dy, Pr, and Se are given in Table 4.5. Thermodynamic
descriptions for ternary systems are indicated in Table 4.6.
Thermodynamic descriptions validated or extended for quaternary
systems are indicated in Table 4.7.
The color represents the following meaning:
: Full description
: Full description for major phases
: Extrapolation
Table 4.4: Modeling quality status of binary systems formed from
combinations of most major and minor components. Binary systems
formed with remaining components are given in Table 4.5.
Al Ca Ce Cu Fe Gd La Li Mg Mn Nd Ni Sc Si Sn Sr Y Zn Zr
Ag Ag-Al Ag-Ca Ag-Ce Ag-Cu Ag-Fe Ag-Gd Ag-La Ag-Li Ag-Mg Ag-Mn Ag-Nd Ag-Ni Ag-Sc Ag-Si Ag-Sn Ag-Sr Ag-Y Ag-Zn Ag-Zr
Al Al-Ca Al-Ce Al-Cu Al-Fe Al-Gd Al-La Al-Li Al-Mg Al-Mn Al-Nd Al-Ni Al-Sc Al-Si Al-Sn Al-Sr Al-Y Al-Zn Al-Zr
Ca Ca-Ce Ca-Cu Ca-Fe Ca-Gd Ca-La Ca-Li Ca-Mg Ca-Mn Ca-Nd Ca-Ni Ca-Sc Ca-Si Ca-Sn Ca-Sr Ca-Y Ca-Zn Ca-Zr
Ce Ce-Cu Ce-Fe Ce-Gd Ce-La Ce-Li Ce-Mg Ce-Mn Ce-Nd Ce-Ni Ce-Sc Ce-Si Ce-Sn Ce-Sr Ce-Y Ce-Zn Ce-Zr
Cu Cu-Fe Cu-Gd Cu-La Cu-Li Cu-Mg Cu-Mn Cu-Nd Cu-Ni Cu-Sc Cu-Si Cu-Sn Cu-Sr Cu-Y Cu-Zn Cu-Zr
Fe Fe-Gd Fe-La Fe-Li Fe-Mg Fe-Mn Fe-Nd Fe-Ni Fe-Sc Fe-Si Fe-Sn Fe-Sr Fe-Y Fe-Zn Fe-Zr
Gd Gd-La Gd-Li Gd-Mg Gd-Mn Gd-Nd Gd-Ni Gd-Sc Gd-Si Gd-Sn Gd-Sr Gd-Y Gd-Zn Gd-Zr
La La-Li La-Mg La-Mn La-Nd La-Ni La-Sc La-Si La-Sn La-Sr La-Y La-Zn La-Zr
Li Li-Mg Li-Mn Li-Nd Li-Ni Li-Sc Li-Si Li-Sn Li-Sr Li-Y Li-Zn Li-Zr
Mg Mg Mg-Mn Mg-Nd Mg-Ni Mg-Sc Mg-Si Mg-Sn Mg-Sr Mg-Y Mg-Zn Mg-Zr
Mn Mn-Nd Mn-Ni Mn-Sc Mn-Si Mn-Sn Mn-Sr Mn-Y Mn-Zn Mn-Zr
Nd Nd-Ni Nd-Sc Nd-Si Nd-Sn Nd-Sr Nd-Y Nd-Zn Nd-Zr
Ni Ni-Sc Ni-Si Ni-Sn Ni-Sr Ni-Y Ni-Zn Ni-Zr
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Sc Sc-Si Sc-Sn Sc-Sr Sc-Y Sc-Zn Sc-Zr
Si Si-Sn Si-Sr Si-Y Si-Zn Si-Zr
Sn Sn-Sr Sn-Y Sn-Zn Sn-Zr
Sr Sr-Y Sr-Zn Sr-Zr
Y Y-Zn Y-Zr
Zn Zn-Zr
Table 4.5 Modeled binary systems formed with remaining components C,
Dy, Pr, and Se.
Al-C C-Ca C-Mg Dy-Mg Mg-Pr
Mg-Se C-Si
Total of 155 binary systems are modeled (marked green or yellow).
The same color code is used to indicate the quality of modeled ternary
and quaternary systems in Tables 4.6—4.7. Total of 98 ternary systems
and 16 quaternary systems are modeled.
Table 4.6: Modeled Ternary Systems
Ag-Al-Cu Al-Cu-Si Al-Mg-Zn Ce-Mg-Sn La-Mg-Zn
Ag-Cu-Mg Al-Cu-Sn Al-Mn-Sc Ce-Mg-Y Li-Mg-Mn
Al-C-Si Al-Cu-Zn Al-Mn-Si Ce-Mg-Zn Li-Mg-Si
Al-Ca-Ce Al-Fe-Mn Al-Nd-Y Cu-Fe-Si Li-Mg-Zn
Al-Ca-Fe Al-Fe-Si Al-Si-Y Cu-La-Ni Mg-Mn-Sc
Al-Ca-Li Al-Gd-La Al-Si-Zn Cu-Li-Mg Mg-Mn-Si
Al-Ca-Mg Al-Gd-Mg Al-Sn-Zn Cu-Mg-Ni Mg-Mn-Y
Al-Ca-Si Al-Gd-Nd Ca-Ce-Mg Cu-Mg-Si Mg-Mn-Zn
Al-Ca-Sr Al-Gd-Y Ca-Fe-Si Cu-Mg-Y Mg-Mn-Zr
Al-Ce-Gd Al-La-Nd Ca-Li-Mg Cu-Mg-Zn Mg-Nd-Y
Al-Ce-La Al-La-Y Ca-Li-Si Cu-Ni-Si Mg-Nd-Zn
Al-Ce-Mg Al-Li-Mg Ca-Mg-Si Cu-Sn-Zn Mg-Ni-Si
Al-Ce-Nd Al-Li-Mn Ca-Mg-Sn Fe-Mg-Si Mg-Si-Sn
Al-Ce-Si Al-Li-Si Ca-Mg-Sr Fe-Mn-Si Mg-Si-Zn
Al-Ce-Y Al-Mg-Mn Ca-Mg-Zn Gd-Li-Mg Mg-Y-Zn
Al-Cu-Gd Al-Mg-Sc Ca-Sr-Zn Gd-Mg-Mn Mg-Y-Zr
Al-Cu-Li Al-Mg-Si Ce-La-Mg Gd-Mg-Y Mn-Y-Zr
Al-Cu-Mg Al-Mg-Sn Ce-Li-Mn Gd-Mg-Zn
Al-Cu-Mn Al-Mg-Sr Ce-Mg-Mn La-Mg-Nd
Al-Cu-Nd Al-Mg-Y Ce-Mg-Nd La-Mg-Si
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Table 4.7: Modeled Quaternary Systems
Ag-Al-Cu-Mg Al-Ce-Li-Mg Al-Fe-Mn-Si Ca-Ce-Mg-Sn Ce-Mg-Mn-Sc
Al-Ca-Ce-Mg Al-Cu-Mg-Si Al-Li-Mg-Si Ca-Mg-Si-Sn Gd-Mg-Mn-Sc
Al-Ca-Li-Mg Al-Cu-Mg-Zn Al-Mg-Mn-Zn Ce-Gd-Mg-Y Mg-Mn-Sc-Y
Mg-Mn-Y-Zr
4.6 Database Validation
The early development of the Mg-database, starting in 1995, is described
in [2001Sch] and aspects of quality assurance were first given by
[2005Sch].
Progress in systematic development of the current thermodynamic
database for Mg alloys is reported in [2012Sch]. Models for
multicomponent alloys are built in a methodical approach from
quantitative descriptions of unary, binary and ternary subsystems. For a
large number of ternary—and some higher—alloy systems, an evaluation
of the modeling depth is made with concise reference to experimental
work validating these thermodynamic descriptions. A special focus is on
ternary intermetallic phase compositions. These comprise solutions of
the third component in a binary compound as well as truly ternary solid
solution phases, in addition to the simple ternary stoichiometric phases.
Concise information on the stability ranges is given. That evaluation is
extended to selected quaternary and even higher alloy systems.
Thermodynamic descriptions of intermetallic solution phases guided by
their crystal structure are also elaborated and the diversity of such
unified phases is emphasized [2012Sch].
Key issues in this large thermodynamic Mg alloy database are
consistency, coherency and quality assurance. These issues and the
basic concept are elaborated in [2013Gro]. The structurally supported
CompuTherm LLC Thermodynamic Databases
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modeling, especially of pertinent solid phases, requires proper
consideration of multicomponent solid solutions of intermetallic phases
which are abundant in magnesium alloys. Moreover, evidence on the
database application by predicting phase formation during solidification
or heat treatment in advanced multicomponent magnesium alloys from
thermodynamic calculations is given in detail in [2013Gro]. Highlights of
the most recent progress are given in [2015Sch].
The growing modeling depth of the PanMagnesium database enhances
predictive type calculations of phase formation during solidification, heat
treatment or other processing steps of Mg alloys. Evidence is given by
comparing the results of such calculations with the phase formation
reported in studies of advanced magnesium alloys, such as Mg—Zn--
Y/Zr/Gd/Ce/Nd, Mg—Al—Ca/Mn/Sr/Sn, Mg—Sn—Ca and higher order
Mg—Al—Sn—Ca/Sr and Mg—Sn—Ca--Ce/Gd/Zr alloys [2013Gro].
Reference is made to the extensive material provided in that most current
publication which is not repeated here.
The current thermodynamic database for magnesium alloys has also
been extensively tested and validated using published experimental data
[1998Lia, 1999Gro, 2001Gro4, 2001Gro6, 2001Kev1, 2001Kev2,
2001Kev3, 2002Gro1, 2002Gro2, 2003Gro1, 2003Gro2, 2004Bru,
2004Kev, 2004Gro, 2006Ohn4]. Some sub-quaternary systems of this
database have been critically assessed: Mg-Al-Ca-Ce, Mg-Al-Ca-Li, Mg-
Al-Ce-Li, Mg-Al-Cu-Zn, Mg-Mn-Y-Zr. The quaternary systems Mg-Al-Li-Si
[2001Kev4] and Mg-Ce-Mn-Sc, Mg-Gd-Mn-Sc, Mg-Mn-Sc-Y [2000Pis2,
2001Gro2] were thermodynamically modeled and used for technical
applications.
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Figure 4.1: Invariant temperatures for various ternary alloys included in
PanMagnesium: Comparison between calculated and experimental data.
For the reliability of the calculated phase diagrams the fitting of the
invariant temperatures are of paramount importance. Since the
measured temperatures of the invariant reactions are not affected by
super-cooling related problems, these nonvariant data are perfect criteria
for comparison of experimental with calculated data (Figure 4.1).
For the Mg-Al-Mn system the reliability is checked in detail [2005Ohn].
The liquidus surface of the Mg-rich corner is shown in Figure 4.2. The
same experimental data are plotted in Figures 3a and 3b as comparison
between calculated results and experimental data.
400 600 800 1000 1200 1400
400
600
800
1000
1200
1400
MgLiGd MgLiSi AlCaSi AlLiSi
MgAlCa MgAlCe MgAlGd MgAlMn MgAlSc MgAlZn MgCaSi
Calc
ula
ted invariant
Tem
pera
ture
(°C
)
Experimental invariant Temperature (°C)
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Figure 4.2: Calculated partial liquidus surface, the thick lines indicate monovariant
reaction lines and the thin lines represents the isotherms. Superimposed are the
compositions of experimental alloys further compared to calculated data of the liquidus
surface. The primary solid phase is specified in some experimental data.
This comparison in Figure 4.3 enables easy identification of those groups
of experimental data that are not consistent with the bulk of
experimental work. There is a reasonable agreement with this bulk of
experimental data and the calculated values. Moreover, there is a
reasonable agreement with the primary solidifying phases as shown in
Figure 4.2.
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Figure 4.3: Comparison between calculated results and experimental data for all
alloy samples in the Mg-Al-Mn system. (a) Liquidus temperature at a given composition,
(b) Solubility of Mn in liquid at a given temperature and Al composition. The straight
line in Figs. (a) and (b) is a visual aid corresponding to perfect agreement between
experimental values and the calculated results from the present thermodynamic model.
550 600 650 700 750 800 850 900550
600
650
700
750
800
850
900(a)
[10] [9] [8] [6] [5] [4] [3]
Calc
. T
em
pera
ture
(°C
)
Exp. Temperature (°C)
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.50.0
0.5
1.0
1.5
2.0
2.5
3.0
3.5(b)
[10] [9] [8] [6] [5] [4] [3]
Calc
. solu
bili
ty o
f M
n in liq
uid
(w
t.%
)
Exp. solubility of Mn in liquid (wt.%)
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Figure 4.4a: Calculated partial Mg−Al−Zn liquidus surface and experimental alloy
compositions. The thick lines indicate monovariant reaction lines and the dashed lines
represent isotherms at an interval of 50°C.
Figure 4.4b: Comparison between calculated and experimental liquidus temperature
for all alloy samples in the Mg-Al-Zn system. The straight line is a visual aid
corresponding to perfect agreement between experimental and calculated results.
350 400 450 500 550 600 650350
400
450
500
550
600
650
[5]
[6]
[7]
[8]
[13]
[this work]
DSC1
DSC2
DTA
exp
. liq
uid
us t
em
pe
ratu
re,
°C
calc. liquidus temperature, °C
0 5 10 15 20 25 300
5
10
15
20
25
30
>>
>>
400°C
500°C
Mg
-Mg17
Al12
(Mg)
550°C
600°C
[5], [6], [7]
[8], [13], [this work]
wt.
% Z
n
wt.% Al
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The experimental data for the commercially very important Mg-Al-Zn
alloys are shown in Figures 4.4a and 4.4b [2006Ohn1]. The liquidus
surface of the Mg-rich corner is given in Figure 4.4a. The same
experimental data is plotted in Figure 4.4b as comparison between
calculated results and experimental data. A similar comparison was done
for the Mg-rich phase equilibria of the Mg-Mn-Zn system [2006Ohn2].
Technical important liquidus and Solidus temperatures of Mg-rich Mg-
Al-Mn-Zn Alloys (AZ series) were investigated by [2006Ohn3].
Measured liquidus temperatures for other ternary Mg-alloy systems are
compared in Figure 4.5 with calculations from the magnesium database.
These miscellaneous Mg-X1-X2 systems include the alloying elements Al,
Ca, Ce, Gd, Li, Sc, and Si.
Additionally a selected comparison of experimental data and calculated
phase equilibria is given below. This demonstrates the feasibility to
perform reasonable calculations with PanMagnesium even in some very
high alloyed regions with vanishing Mg-content as outlined in Table 4.6.
For the Al-Li-Si system a comparison between calculated and
experimentally measured DTA data is given in Figure 6 [2001Gro6].
Figure 4.7 shows a calculated vertical section in the Al-Ce-Si system at
constant 90at%Al including the DSC/DTA signals measured [2004Gro].
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Figure 4.5: Liquidus temperatures for various ternary magnesium alloys outside the
Mg-Al-Mn-Zn system, with alloying elements Al, Ca, Ce, Gd, Li, Sc, Si: Comparison
between calculated and experimental data.
Figure 4.6: Comparison between calculated and experimentally measured DTA data
for the Al-Li-Si system [2001Gro6].
400 600 800 1000 1200 1400
400
600
800
1000
1200
1400
Ca
lcu
late
d liq
uid
us T
em
pe
ratu
re (
°C)
Experimental liquidus Temperature (°C)
Me
as
ure
d t
em
pe
ratu
re, °C
500500
700
700
900
900
Calculated temperature, °C
DTA signal
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Figure 4.7: Calculated vertical section Al90Ce10 - Al90Si10 at constant 90at%Al
including the DSC/DTA signals measured in [2004Gro].
The good agreement between experimental and calculated results, as
shown in above figures indicates the reliability of the current
PanMagnesium thermodynamic database. Additional validation is given
in recent comprehensive studies [2012Sch, 2013Gro].
4.7 References
[1998Lia] Liang, P., Tarfa, T., Robinson, J.A., Wagner, S., Ochin, P., Harmelin, M.G., Seifert, H.J., Lukas, H.L., Aldinger, F., Experimental investigation and thermodynamic calculation
of the Al-Mg-Zn system, Thermochim. Acta 314, 87-110 (1998).
[1999Gro] Gröbner, J., Schmid-Fetzer, R., Pisch, A., Cacciamani, G., Riani, P., Ferro, R.: Experimental Investigations and Thermodynamic Calculation in the Al-Mg-Sc System. Z.
Metallkd. 90(11), (1999), S. 872-880.
2 4 6 8
400
600
800
1000
1200
Al 90Ce 0Si 10
Al 90Ce 10Si 0
U11
E1
E2
1 +
(Al)
1 +
2
+ (Al)
L + 2 + (Al)
L + (Al)
Al11
Ce3 (l)
+ 1 + (Al)
2 + (Al) + (Si)
L + 1 +
Al11
Ce3(l)
L + Al
11Ce
3(l)
L + 1
cooling; strong peak heating; strong peak cooling; weak peak heating; weak peak
Te
mp
era
ture
[°C
]
at.% Si
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[2000Pis2] Pisch, A., Gröbner, J., Schmid-Fetzer, R.: Application of Computational Thermochemistry to Al- and Mg-alloy
processing with Sc additions. Mat. Sci. Eng. A 289, (2000), S. 123-129.
[2001Gro2] Gröbner, J., Pisch, A., Schmid-Fetzer, R.: Selection of Promising Quaternary Candidates from Mg-Mn-(Sc, Gd, Y, Zr) for Development of Creep-resistant Magnesium Alloys. J.
Alloys Comp. 320/2, (2001) 296-301.
[2001Gro4] Gröbner, J., Kevorkov, D., Schmid-Fetzer, R.: Thermodynamic Calculation of Al-Gd and Al-Gd-Mg Phase
Equilibria Checked by Key Experiments. Z. Metallkd. 92 (2001) S. 22-27.
[2001Gro6] Gröbner, J., Kevorkov, D., Schmid-Fetzer, R.: The Al-Li-Si System, Part 2: Experimental study and Thermodynamic Calculation of the polythermal equilibria. J. Solid State
Chem. 156 (2001) S. 506-511.
[2001Kev1] Kevorkov, D., Gröbner, J., Schmid-Fetzer, R.: The Al-Li-Si
system, Part 1: A new structure type Li8Al3Si5 and the ternary solid state phase equilibria. J. Solid State Chem. 156 (2001) S. 500-505.
[2001Kev2] Kevorkov, D.G., Pavlyuk, V.V., Dmytriv, G.S., Bodak, O.I., Gröbner, J., Schmid-Fetzer, R.: The ternary Gd-Li-Mg system: Phase diagram study and computational evaluation.
J. Phase Equilibria 22 (1) (2001) S. 34-42.
[2001Kev3] Kevorkov, D., Schmid-Fetzer, R.: The Al-Ca System Part 1:
Experimental Investigation of Phase Equilibria and Crystal Structures. Z. Metallkd. 92 (2001) S. 946-952.
[2001Kev4] Kevorkov, D.: Thermodynamics and Phase Equilibria of the
Mg-Al-Li-Si System, Ph. D. Thesis TU Clausthal 2001.
[2001Sch] Schmid-Fetzer, R., Gröbner, J.: Focused Development of Magnesium Alloys Using the Calphad Approach. Advanced
Engineering Materials 3 (12) (2001) 947-961.
[2002Gro1] Gröbner, J., Schmid-Fetzer, R., Pisch, A., Colinet, C.,
Pavlyuk, V.V., Dmytriv, G.S., Kevorkov, D.G., Bodak, O.I: Phase equilibria, calorimetric study and thermodynamic
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modelling of Mg-Li-Ca alloys, Thermochimica Acta 389 (2002) 85-94.
[2002Gro2] Gröbner, J., Schmid-Fetzer, R.:Thermodynamic Modeling of Al-Ce-Mg Phase Equilibria Coupled with Key Experiments,
Intermetallics 10 (2002) 415-422.
[2003Gro1] Gröbner, J., Kevorkov, D., Chumak, I. and Schmid-Fetzer, R.: Experimental Investigation and Thermodynamic
Calculation of Ternary Al-Ca-Mg Phase Equilibria, Z. Metallkd. 94 (2003) 976-982.
[2003Gro2] Gröbner, J., Kevorkov, D.and Schmid-Fetzer, R.: A new
Thermodynamic data set for the binary System Ca-Si and Experimental Investigation in the ternary System Ca-Mg-Si,
Intermetallics 11 (2003) 1065-1074.
[2004Bru] Brubaker, C.O., Liu, Z.-K., A computational thermodynamic model of the Ca–Mg–Zn system, J. Alloys Comp. 370, 114-
122 (2004).
[2004Gro] J. Gröbner, D. Mirkovic, Rainer Schmid-Fetzer:
Thermodynamic Aspects of Constitution, Grain Refining and Solidification Enthalpies of Al-Ce-Si Alloys. Metall. Mater. Trans. A 35A, 3349-3362 (2004).
[2004Kev] Kevorkov, D., Schmid-Fetzer, R. and Zhang F.: Phase Equilibria and Thermodynamics of the Mg-Si-Li System and Remodeling of the Mg-Si System, J. Phase Equil. Diff. 25
(2004) 140-151.
[2005Ohn] M. Ohno, R. Schmid-Fetzer: Thermodynamic assessment of
Mg-Al-Mn phase equilibria, focusing Mg-rich alloys. Z. Metallkde. 96, 857-869 (2005).
[2005Sch] R. Schmid-Fetzer, A. Janz, J. Gröbner and M. Ohno: Aspects
of quality assurance in a thermodynamic Mg alloy database. Advanced Engineering Materials 7 , 1142-1149 (2005).
[2006Ohn1] M. Ohno, D. Mirkovic and R. Schmid-Fetzer: Phase equilibria
and solidification of Mg-rich Mg-Al-Zn alloys. Materials Science & Engineering A, 421, 328-337 (2006).
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[2006Ohn2] M. Ohno and R. Schmid-Fetzer: Mg-rich phase equilibria of Mg-Mn-Zn alloys analyzed by computational
thermochemistry. Int. J. Materials Research (Z. Metallkunde) 97, 526-532 (2006).
[2006Ohn3] M. Ohno, D. Mirkovic and R. Schmid-Fetzer: Liquidus and Solidus Temperatures of Mg-rich Mg-Al-Mn-Zn Alloys. Acta Materialia, 54, 3883–3891 (2006).
[2006Ohn4] M. Ohno, A. Kozlov, R. Arroyave, Z.K. Liu, and R. Schmid-Fetzer: Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and
experiment. Acta Materialia, 54, 4939-4951 (2006).
[2012Sch] R. Schmid-Fetzer, J. Gröbner: Thermodynamic database for
Mg alloys — progress in multicomponent modeling. Metals, 2, 377-398 (2012). (Special Issue "Magnesium Technology"), Open Access, www.mdpi.com/2075-4701/2/3/377,
dx.doi.org/10.3390/met2030377
[2013Gro] J. Gröbner, R. Schmid-Fetzer: Key issues in a
thermodynamic Mg alloy database. Metall. Mater. Trans. A, A44, 2918-2934 (2013) dx.doi.org/10.1007/s11661-012-1483-z
[2015Sch] R. Schmid-Fetzer: Progress in thermodynamic database development for ICME of Mg alloys, in Magnesium Technology 2015, TMS (The Minerals, Metals & Materials
Society), (2015) accepted
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5. PanMolybdenum
Thermodynamic database for multi-component
Mo-rich alloys
Copyright © CompuTherm LLC
Mo
Al B
Cr
Fe
Hf
Mn O
Re
Si
Ti
Zr
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5.1 Components
Total of 12 components are included in the database as listed here:
Major alloying elements Al, B, Cr, Hf, Mn, Mo, Re, Si, Ti
Minor alloying elements: Fe, O and Zr
5.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 5.1.
It should be noted that this given composition range is rather
conservative. It is derived from the chemistries of the multicomponent
commercial alloys that have been used to validate the current database.
In the subsystems, many of these elements can be applied to a much
wider composition range. In fact, some subsystems are valid in the entire
composition range as given in section 5.4.
Table 5.1: Suggested composition range
Element Composition range (at.%)
Mo 50 ~ 100
Si, Ti 0 ~ 30
B, Cr 0 ~ 20
Al, Hf, Mn, Re 0 ~ 10
Fe, O, Zr 0 ~ 5
5.3 Phases
Total of 162 phases are included in the database and a few key phases
are listed in Table 5.2. Information on all the other phases may be
displayed in the TDB Viewer of Pandat or can be found at
http://www.computherm.com.
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Table 5.2: Phase name and related information
Name Lattice Size Constituent
Al4Mo3Ti3 (4)(3)(3) (Al)(Mo)(Ti)
Al63Mo37 (0.63)(0.37) (Al)(Mo)
Al8FeMo3 (8)(1)(3) (Al)(Al,Fe)(Mo)
B4Mo (0.8)(0.2) (B)(Mo)
B5Mo2 (2)(5) (Mo)(B,Va)
Bcc (1)(3) (Al,B,Cr,Fe,Hf,Mn,Mo,O,Re,Si,Ti,Zr)(B,O,Va)
Delta (3)(1) (Al,Cr,Fe,Mo,Re,Ti)(Al,Cr,Fe,Hf,Mo,Ti)
Eta (0.75)(0.25) (Fe,Ti)(Al,Cr,Hf,Mo,Ti)
Fcc (1)(1) (Al,B,Cr,Fe,Hf,Mn,Mo,Re,Si,Ti,Zr)(B,O,Va)
Laves_C14 (2)(1) (Al,Cr,Fe,Hf,Mo,Ti,Zr)(Al,Cr,Fe,Hf,Mo,Ti,Zr)
Laves_C15 (2)(1) (Al,Cr,Fe,Hf,Mo,Ti,Zr,Si)(Al,Cr,Fe,Hf,Mo,Ti,Zr)
Liquid (1) (Al,B,Cr,Fe,Hf,Mn,Mo,O,Re,Si,Ti,Zr)
Mo1O2_S (1)(2) (Mo)(O)
Mo1O3_S (1)(3) (Mo)(O)
Mo3Si (0.75)(0.25) (Cr,Fe,Hf,Mo,Re,Si,Ti,Zr)(Al,Cr,Fe,Re,Si)
Mo5Si3 (0.625)(0.375) (Cr,Mo,Re,Si,Ti,Zr)(Al,B,Mo,Si)
Mo5SiB2 (0.625)(0.125)(0.25) (Fe,Hf,Mn,Mo,Re,Ti,Zr)(B,Si)(B)
MoSi6Ti2 (1)(2) (Mo,Ti)(Si)
MoSiZr (1)(1)(1) (Mo)(Si)(Hf,Mo,Zr)
Mu_Phase (7)(2)(4) (Al,Cr,Fe,Mn,Mo,Re,Si)(Cr,Mo,Re,Ti) (Cr,Fe,Mo,Re,Ti)
Sigma (10)(4)(16) (Al,Fe,Mn,Re,Si)(Cr,Mo,Re) (Al,Cr,Fe,Mn,Mo,Re,Si)
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5.4 Key Elements and Subsystems
Key elements of the system are listed as: Mo-B-Cr-Hf-Mn-Re-Si-Ti. The
modeling status for the constituent binaries and ternaries of these key
elements are given in Tables 5.3-5.4. The color represents the following
meaning:
: Full description
: Full description for major phases
: Extrapolation
Table 5.3: Key Binary Systems for the PanMolybdenum
B Cr Hf Mn Mo Re Si Ti
Al Al-B Al-Cr Al-Hf Al-Mn Al-Mo Al-Re Al-Si Al-Ti
B B-Cr B-Hf B-Mn B-Mo B-Re B-Si B-Ti
Cr Cr-Hf Cr-Mn Cr-Mo Cr-Re Cr-Si Cr-Ti
Hf Hf-Mn Hf-Mo Hf-Re Hf-Si Hf-Ti
Mn Mn-Mo Mn-Re Mn-Si Mn-Ti
Mo Mo-Re Mo-Si Mo-Ti
Re Re-Si Re-Ti
Si Si-Ti
Table 5.4: Key Ternary Systems for the Major Components Mo-B-Hf-Si-Ti
Hf Si Ti
Mo-B Mo-B-Hf Mo-B-Si Mo-B-Ti
Mo-Hf Mo-Hf-Si Mo-Hf-Ti
Mo-Si Mo-Si-Ti
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5.5 Database Validation
The current PanMo database was validated by large amounts of phase
equilibrium data available for Mo alloys. A few examples are given here.
Figure 5.1 shows the calculated liquidus projection of the Mo-Si-B
ternary system. The calculated isothermal lines are also shown in the
same figure.
Figure 5.1: Calculated liquidus projection of the Mo-Si-B ternary system superimposed
with the isothermal lines.
Figure 5.2 shows the calculated isothermal section of the Mo-Si-B
ternary system at 1600oC, which demonstrates the equilibrium between
the ternary T2 phase and the binary phases.
Figures 5.3 and 5.4 show the calculated isothermal sections of the Mo-
Si-Ti ternary system with the experimental data of [2003Yan] at 1425oC
and 1600oC, respectively. Blue lines are the calculated phase
boundaries. Symbols are the phase equilibrium data measured using
x(B
)
x(Si)
0.0
0.2
0.3
0.5
0.7
0.9
0.0 0.2 0.4 0.6 0.8 1.00 0.2 0.4 0.6 0.8 10
0.2
0.4
0.6
0.8
1
x(Si)
x(B
)
Mo
B
Si
(Mo)
Liquidus Projection
2500oC
2400oC
2300oC
MoSi2
MoB
T2
T1
Mo2B
MoB2
Mo2B5
(B)
BnSi
B6Si
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EPMA. It can be seen that the experimentally measured phase
equilibrium data are in good agreement with the thermodynamic
calculations using PanMo thermodynamic database.
Figure 5.2: Calculated isothermal section of the Mo-Si-B ternary system 1600oC
Figure 5.3: Calculated isothermal section of the Mo-Si-Ti ternary system at 1600oC with
experimental data of [2003Yan] plotted on it.
x(B
)
x(SI)
0.0
0.2
0.3
0.5
0.7
0.9
0.0 0.2 0.4 0.6 0.8 1.00 0.2 0.4 0.6 0.8 10
0.2
0.4
0.6
0.8
1
x(SI)
x(B
)
MO
B
SI
T=1600oC
Mo2B
MoB
MoB2
Mo2B5
T2
BnSi
B6Si
L
Mo3Si T1 MoSi2
x(S
i)
x(Ti)
0.0
0.2
0.3
0.5
0.7
0.9
0.0 0.2 0.4 0.6 0.8 1.00 0.2 0.4 0.6 0.8 10
0.2
0.4
0.6
0.8
1
x(Ti)
x(S
i)
Mo
Si
Ti
T=1600oC Calculationtie-linetie-triangle
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Figure 5.4: Calculated isothermal section of the Mo-Si-Ti ternary system at 1425oC with
experimental data of [2003Yan] plotted on it
In addition to the validation of phase equilibria, the current database has
also been subjected to extensive validation of solidification data of
commercial aluminum alloys. Figure 5.5 presents the calculated fraction
of solid vs. temperature of the Mo-Si-Ti alloys as well as the solidification
sequence using the Scheil model. The back scattered images of the as-
cast microstructure of these Mo-Si-Ti alloys from [2003Yan] are also
shown in the same figure. The predicated microstructures of the Mo-Si-Ti
alloys using the Scheil model agree well with experimental observations.
x(S
i)
x(Ti)
0.0
0.2
0.3
0.5
0.7
0.9
0.0 0.2 0.4 0.6 0.8 1.00 0.2 0.4 0.6 0.8 10
0.2
0.4
0.6
0.8
1
x(Ti)
x(S
i)
Mo
Si
Ti
T=1425oCCalculationTie-lineTie-triangle
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Figure 5.5(a) Scheil simulation of solidification sequence of the Mo40Si20Ti40 alloy
Figure 5.5(b) A back scattered image of the as-cast microstructure of the
Mo40Si20Ti40 alloy
(b)
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Figure 5.5(c) Scheil simulation of the solidification sequence of the Mo40Si25Ti35 alloy
Figure 5.5(d) A back scattered image of the as-cast microstructure of the
Mo40Si25Ti35 alloy
(d)
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Figure 5.5(e) Scheil simulation of the solidification sequence of the Mo5Si25Ti75 alloy
Figure 5.5(f) A back scattered image of the as-cast microstructure of the Mo5Si25Ti70
alloy
(f)
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5.6 Reference
[2003Yan] Y. Yang, Y.A. Chang, L. Tan, Y. Du, Materials Science and
Engineering A361 (2003), p.281–293
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6. PanNiobium
Thermodynamic database for multi-component
Nb-rich alloys
Copyright © CompuTherm LLC
Nb
Al Cr
Fe
Hf
Mo Re
Si
Ti
W
Zr
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6.1 Components
Total of 11 components are included in the database as listed here:
Al, Cr, Fe, Hf, Mo, Nb, Re, Si, Ti, W and Zr
6.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 6.1.
It should be noted that this given composition range is rather
conservative. It is derived from the chemistries of the multicomponent
commercial alloys that have been used to validate the current database.
In the subsystems, many of these elements can be applied to a much
wider composition range.
Table 6.1: Suggested composition range
Element Composition range (at.%)
Nb 50 ~ 100
Si, Ti 0 ~ 30
Cr 0 ~ 20
Al, Hf 0 ~ 10
Fe, Mo, Re, W, Zr 0 ~ 5
6.3 Phases
Total of 84 phases are included in the database and a few key phases are
listed in Table 6.2. Information on all the other phases may be displayed
in the TDB Viewer of Pandat or can be found at
http://www.computherm.com.
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Table 6.2: Phase name and related information
Name Lattice Size Constituent
BCC_A2 (1)(3) (Al,Cr,Fe,Hf,Mo,Nb,Re,Si,Ti,W,Zr)(Va)
CrHfSi (1)(1)(1) (Cr)(Hf)(Si)
CrSi (1)(1) (Cr,Fe)(Si)
CrSi2 (1)(2) (Cr,Si,Ti)(Cr,Si)
FCC_A1 (1)(1) (Al,Cr,Fe,Hf,Mo,Nb,Re,Si,Ti,W,Zr)(Va)
HCP_A3 (1)(0.5) (Al,Cr,Fe,Hf,Mo,Nb,Re,Si,Ti,W,Zr)(Va)
Liquid (1) (Al,Cr,Fe,Hf,Mo,Nb,Re,Si,Ti,W,Zr)
NbSi2 (0.333333)(0.66
6667)
(Hf,Mo,Nb,Ti)(Al,Si)
Nb3Si (0.75)(0.25) (Hf,Nb,Ti,Zr)(Al,Si)
Nb5Si3 (0.625)(0.375) (Cr,Hf,Nb,Ti,Zr)(Al,Si)
Sigma (8)(4)(18) (Al,Fe,Re,Si,Ti)(Cr,Fe,Mo,Nb,W)(Al,Cr,Fe,Mo,Nb,R
e,Si,Ti,W)
T (6)(5) (Cr,Ti)(Si)
Ti2AlNb (0.75)(0.25) (Nb,Ti)(Al)
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6.4 Key Elements and Subsystems
Key elements of the system are listed as: Nb-Al-Cr-Fe-Hf-Mo-Re-Si-Ti.
The modeling status for the constituent binaries and ternaries of these
key elements are given in Tables 6.3-6.4. The color represents the
following meaning:
: Full description
: Full description for major phases
: Extrapolation
Table 6.3: Key Binary Systems for the PanNiobium
Cr Fe Hf Mo Nb Re Si Ti
Al Al-Cr Al-Fe Al-Hf Al-Mo Al-Nb Al-Re Al-Si Al-Ti
Cr Cr-Fe Cr-Hf Cr-Mo Cr-Nb Cr-Re Cr-Si Cr-Ti
Fe Fe-Hf Fe-Mo Fe-Nb Fe-Re Fe-Si Fe-Ti
Hf Hf-Mo Hf-Nb Hf-Re Hf-Si Hf-Ti
Mo Mo-Nb Mo-Re Mo-Si Mo-Ti
Nb Nb-Re Nb-Si Nb-Ti
Re Re-Si Re-Ti
Si Si-Ti
Table 6.4: Current Status of Key Ternary Systems in Nb-Si-X, Nb-Ti-X,
Nb-Cr-X(X=Al, Cr, Fe, Hf, Mo, Si, Ti, W, Zr)
Al Cr Fe Hf Mo Si Ti W Zr
Nb-Cr Nb-Cr-Al Nb-Cr-Fe Nb-Cr-Hf Nb-Cr-Mo Nb-Cr-Si Nb-Cr-Ti Nb-Cr-W Nb-Cr-Zr
Nb-Si Nb-Si-Al Nb-Si-Cr Nb-Si-Fe Nb-Si-Hf Nb-Si-Mo Nb-Si-Ti Nb-Si-W Nb-Si-Zr
Nb-Ti Nb-Ti-Al Nb-Ti-Cr Nb-Ti-Fe Nb-Ti-Hf Nb-Ti-Mo Nb-Ti-Si Nb-Ti-W Nb-Ti-Zr
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6.5 Database Validation
The current PanNb database was validated by large amounts of phase
equilibrium data available for Nb alloys. A few examples are given here.
Figure 6.1 shows the calculated liquidus projection of Nb-Ti-Si together
with the experimental data [1997Bew]. The different symbol of
experimental data denotes that the primary solidification phase observed
in the as-cast microstructure of the alloy. The two invariant reactions at
the metal-rich region of Nb-Ti-Si are L+Nb5Si3Ti5Si3+Nb3Si at 1599°C
and L+Nb3SiTi5Si3+Bcc at 1359°C.
Figure 6.1: Calculated liquidus projection of Nb-Ti-Si together with experimental data
[1997Bew]
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Figures 6.2-6.3 show the calculated isothermal section of Nb-Ti-Si at
1500°C and 1340°C, respectively. The experimental data are also plotted
for comparison. The phase compositions are from EPMA measurements.
The detail of experiments can be found in literature [1998Bew]. Different
shapes of the symbols denote the different phase regions where the alloys
are located. The green lines are tie lines.
Figure 6.2: Calculated isothermal section of Nb-Ti-Si at 1500°C together with
experimental data [1998Bew]
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Figure 6.3: Calculated isothermal section of Nb-Ti-Si at 1340°C together with
experimental data [1998Bew]
Figure 6.4 shows the calculated liquidus projection of Nb-Cr-Si overlaid
by experimental data. Again, the different symbol of experimental data
[2007Bew] denotes that the primary solidification phase observed in the
as-cast microstructure of the alloy. Figure 6.5 shows the calculated
isothermal section of Nb-Cr-Si at 1100°C. In PanNb, a ternary phase
Nb9Si2Cr3, was included in the thermodynamic description of the Nb-Cr-
Si system for the first time.
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Figure 6.4: Calculated liquidus projection of Nb-Cr-Si together with experimental data
[2007Bew, 2009Bew]
Figure 6.5: Calculated isothermal section of Nb-Cr-Si at 1100°C
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Figure 6.6 shows the calculated liquidus projection of the Nb-Si-Hf
overlaid by experimental data [1999Bew]. Again, the different symbol of
experimental data denotes that the primary solidification phase observed
in the as-cast microstructure of each alloy. The three invariant reactions
at the metal-rich region of Nb-Hf-Si are L + Hf5Si3 Nb5Si3_LT + Hf2Si at
2035°C, L + Nb3Si Nb5Si3_LT + Bcc at 1836°C and L + Nb5Si3_LT
Hf2Si + Bcc at 1822°C. Figure 6.7 shows the calculated isothermal
section of Nb-Hf-Si at 1500°C together with experimental data.
Figure 6.6: Calculated liquidus projection of Nb-Hf-Si together with experimental data
[1999Bew, 2003Yan]
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Figure 6.7: Calculated isothermal section of Nb-Hf-Si at 1500°C together with
experimental data [2001Zha]
Comparisons between the calculated phase compositions (in italic font)
and the EPMA measurements for two Nb-Cr-Ti-Si alloys are shown in
Table 6.6. These measured phase compositions were not used in model
parameter optimization. Instead, they were only used for validation of the
calculated results. In view of this, the calculated phase compositions
from the current thermodynamic description agree well with the
experimental measurements. However, the users should be cautious on
the discrepancy between the calculated and measured Cr and Nb
compositions for the Laves_C14 phase.
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Table 6.5: Comparisons between the EMPA measured and the calculated (italic font in
parentheses) phase compositions [2003Yan]
Sample Phase Nb (at.%) Cr (at.%) Ti (at.%) Si (at.%) Nb-10Cr-
23Ti-15Si
Bcc_a2 58.2
(60.9)
13.3
(11.9)
27.4
(26.1)
1.2 (1.1)
Nb5Si3 42.2 (41.5)
0.6 (1.5) 21.2 (19.5)
36.1 (37.5)
Laves_C14 29.1 (21.9)
47.1 (55.5)
14.7 (12.7)
9 (9.9)
Nb-11Cr-23Ti-
13Si
Bcc_a2 59.4 (61.2)
13.5 (12.0)
26 (25.7) 1.2 (1.1)
Nb5Si3 43.7 (41.6)
0.5 (1.6) 19.5 (19.3)
36.2 (37.5)
Laves_C14 26 (22.1) 51 (55.5) 13 (12.5) 10 (9.9)
Figures 6.8(a)-(b) show the simulated solidification paths for the Nb-
11Cr-23Ti-13Si, and Nb-21Cr-23.5Ti-15.5Si alloys. The BSE images of
the as-cast microstructures of these two alloys are shown in Figure
6.8(c)-(d), respectively. The phase observed in the BSE images is well
predicted by the lever-rule simulation and the early stage of the Scheil
simulation. The additional phases predicted by the Scheil model were not
identified in the BSE images, which maybe either due to the small
amount presented in the microstructure or the micro-segregation in real
cooling condition is not as severe as assumed by Scheil simulation.
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Figure 6.8: Calculated solidification paths with experimental observation (a) and (c) for
alloy) Nb-11Cr-23Ti-13Si; (b) and (d) for alloy Nb-21Cr-23.5Ti-15.5Si
Figures 6.9 (a) and (b) show the solidification path simulations under the
Scheil and lever-rule condition for the six component Nb-22Ti-2Hf-4Cr-
3Al-16Si alloy, and the BSE image of the as-cast microstructure of the
same alloy. The microstructure consists of two phases (Nb) and Nb5Si3,
which is well predicted by the lever-rule simulation as shown by the dash
line in Fig. 6.9 (a). The Scheil simulation predicted the formation of Ti5Si3
and Laves_C14 in addition to (Nb) and Nb5Si3. However, the total mole
percentage of Ti5Si3 and Laves_C14 is predicted to be less than 5%.
Again, the additional phases predicted by the Scheil model were not
identified in the BSE images, which maybe either due to the small
amount presented in the microstructure or the micro-segregation in real
cooling condition is not as severe as assumed by Scheil simulation.
T=1600°
C
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Figure 6.9: Calculated solidification path for alloys Nb-22Ti-2Hf-4Cr-3Al-16Si with
experimental observation
6.6 References
[1997Bew] Bewlay, B. P.; Jackson, M. R.; Lipsitt, H. A., Journal of
Phase Equilibria (1997), 18(3), 264-278.
[1998Bew] Bewlay, B. P.; Jackson, M. R.; Bishop, R. R., Journal of
Phase Equilibria (1998), 19(6), 577-586.
[2007Bew] Bewlay, B. P.; Yang, Y.; Casey, R. L.; Jackson, M. R.; Chang,
Y. A., Materials Research Society Symposium Proceedings,
(2007), 980, 333-338.
[2009Bew] Bewlay, B.P.; Yang, Y.; Caesy, R. L.; Jackson M.R., Chang Y.
A., Intermetallics (2009), 17(3), 120-127.
[1999Bew] Bewlay, Bernard P.; Bishop, Rachel R.; Jackson, Melvin R.,
Zeitschrift fuer Metallkunde (1999), 90(6), 413-422.
[2003Yan] Yang, Y.; Chang, Y. A.; Zhao, J.-C.; Bewlay B. P.,
Intermetallics, 11(5) (2003) 407-415.
[2001Zha] Zhao, J.-C.; Bewlay, B. P.; Jackson, M. R., Intermetallics
(2001), 9(8), 681-689.
liq
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7. PanNickel
Thermodynamic Database for Nickel-Based
Superalloys
Copyright © CompuTherm LLC
Ni
Al B C
Co
Cr
Cu
Fe
Hf
Ir
Mn Mo N
Nb
Pt
Re
Ru
Si
Ta
Ti
W Zr
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7.1 Components
Total of 22 components are included in the database.
Major alloying elements: Al, Co, Cr, Fe, Ir, Mo, Ni, Pt, Re, Ru and W
Minor alloying elements: B, C, Cu, Hf, Mn, N, Nb, Si, Ta, Ti and Zr
7.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 7.1.
It should be noted that this given composition range is rather
conservative. It is derived from the chemistries of the multicomponent
commercial alloys that have been used to validate the current database.
In the subsystems, many of these elements can be applied to a much
wider composition range. In fact, some subsystems are valid in the entire
composition range as given in section 7.4.
Table 7.1: Suggested composition range
Element Composition range (wt%)
Ni 50-100
Al,Co,Cr,Fe 0-22
Ir,Mo,Re,Ru,W 0-12
Hf,Nb,Ta,Ti 0-5
B,C,Cu,Mn,N,Si,Zr 0-0.5
Pt 0-40
7.3 Phases
Total of 116 phases are included in the current database. The names and
thermodynamic models of the major phases are given in Table 7.2.
Information on all the other phases may be displayed through the TDB
viewer and can be found at www.computherm.com.
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Table 7.2: Phase name and related information
Name Lattice Size Constituent
B2 (1)(1) (Al,Co,Cr,Fe,Hf,Ir,Mn,Mo,Nb,Ni,Pt,Re,Ru,Si,Ta,Ti,W) (Al,Co,Cr,Fe,Hf,Ir,Mn,Mo,Nb,Ni,Pt,Re,Ru,Si,Ta,Ti,W,Va)
Bcc (1)(3) (Al,Co,Cr,Cu,Fe,Hf,Ir,Mn,Mo,Nb, Ni,Pt,Re,Ru,Si,Ta,Ti,W,Zr)(B,C,N,Va)
Delta (3)(1) (Al,Co,Cr,Fe,Mo,Nb,Ni,Re,Ta,Ti) (Al,Co,Cr,Fe,Hf,Mo,Nb,Ni,Ta,Ti,W)
Eta (0.75)(0.25) (Co,Fe,Ni,Ti)(Al,Cr,Hf,Mo,Nb,Ni,Ta,Ti)
Fcc (1)(1) (Al,Co,Cr,Cu,Fe,Hf,Ir,Mn,Mo,Nb, Ni,Pt,Re,Ru,Si,Ta,Ti,W,Zr) (B,C,N,Va)
Hcp (1)(0.5) (Al,Co,Cr,Cu,Fe,Hf,Ir,Mo,Nb, Ni,Pt,Re,Ru,Si,Ta,Ti,W,Zr)(B,C,N,Va)
L12_FCC (0.75)(0.25)(1) (Al,Co,Cr,Fe,Hf,Ir,Mn,Mo,Nb,Ni,Pt,Re,Ru,Si,Ta,Ti,W,Zr) (Al,Co,Cr,Fe,Hf,Ir,Mn,Mo,Nb,Ni,Pt,Re,Ru,Si,Ta,Ti,W,Zr)(Va)
Liquid (1) (Al,B,C,Co,Cr,Cu,Fe,Hf,Ir,Mn,Mo, N,Nb,Ni,Pt,Re,Ru,Si,Ta,Ti,W,Zr)
M23C6 (20)(3)(6) (Co,Cr,Fe,Ni,Re)(Co,Cr,Fe,Mo,Nb,Ni,Re,Ta,Ti,W)(B,C)
M3Si (3)(1) (Co,Cr,Fe,Mo,Nb,Ni,Ta,Ti,Zr)(Si)
M5Si3 (0.625)(0.375) (Cr,Fe,Mo,Nb,Ta,Ti,W,Zr)(Si)
M6C (2)(2)(2)(1) (Co,Fe,Ni)(Cr,Mo,Nb,W) (Co,Cr,Fe,Mo,Nb,Ni,W)(C)
M7C3 (7)(3) (Co,Cr,Fe,Mo,Nb,Ni,Re,W)(B,C)
MSi (0.5)(0.5) (Co,Cr,Fe,Hf,Nb,Ni,Ti,Zr)(Si)
Mu_Phase (7)(2)(4) (Co,Cr,Fe,Mo,Nb,Ni,Re,Ta) (Co,Cr,Mo,Nb,Ni,Re,Ta,Ti,W) (Co,Cr,Fe,Mo,Nb,Ni,Re,Ta,Ti,W)
Sigma (8)(4)(18) (Al,Co,Fe,Mn,Ni,Re,Ru,Si) (Co,Cr,Mo,Nb,Ni,Ta,W) (Al,Co,Cr,Fe,Mn,Mo,Nb,Ni,Re,Ru,Si,Ta,W)
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7.4 Key Elements and Subsystems
Key elements of the system are listed as: Ni-Al-Co-Cr-Fe-Ir-Mo-Pt-Re-Ru-
W. The modeling status for the constituent binaries and ternaries of
these key elements are given in Tables 7.3-7.4. The color represents the
following meaning:
: Full description
: Full description for major phases
: Extrapolation
Table 7.3 lists the binaries in the system. Thermodynamic descriptions
are fully developed for the binaries in green color, which means that
there is no composition and temperature limits if calculations are carried
out for these binary systems. Only major phases are considered for the
binaries in yellow color.
Table 7.3: Key binary systems for the Ni-Al-Co-Cr-Fe-Ir-Mo-Pt-Re-Ru-W
subset
Co Cr Fe Ir Mo Ni Pt Re Ru W
Al Al-Co Al-Cr Al-Fe Al-Ir Al-Mo Al-Ni Al-Pt Al-Re Al-Ru Al-W
Co Co-Cr Co-Fe Co-Ir Co-Mo Co-Ni Co-Pt Co-Re Co-Ru Co-W
Cr Cr-Fe Cr-Ir Cr-Mo Cr-Ni Cr-Pt Cr-Re Cr-Ru Cr-W
Fe Fe-Ir Fe-Mo Fe-Ni Fe-Pt Fe-Re Fe-Ru Fe-W
Ir Ir-Mo Ir-Ni Ir-Pt Ir-Re Ir-Ru Ir-W
Mo Mo-Ni Mo-Pt Mo-Re Mo-Ru Mo-W
Ni Ni-Pt Ni-Re Ni-Ru Ni-W
Pt Pt-Re Pt-Ru Pt-W
Re Re-Ru Re-W
Ru Ru-W
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Table 7.4: Key ternary systems for the Ni-Al-Co-Cr-Fe-Ir-Mo-Pt-Re-Ru-
W subset
Co Cr Fe Pt Ir Mo Re Ru W
Ni-Al Ni-Al-Co Ni-Al-Cr Ni-Al-Fe Ni-Al-Pt Ni-Al-Ir Ni-Al-Mo Ni-Al-Re Ni-Al-Ru Ni-Al-W
Ni-Co Ni-Co-Cr Ni-Co-Fe Ni-Co-Pt Ni-Co-Ir Ni-Co-Mo Ni-Co-Re Ni-Co-Ru Ni-Co-W
Ni-Cr Ni-Cr-Fe Ni-Cr-Pt Ni-Cr-Ir Ni-Cr-Mo Ni-Cr-Re Ni-Cr-Ru Ni-Cr-W
Ni-Fe Ni-Fe-Pt Ni-Fe-Ir Ni-Fe-Mo Ni-Fe-Re Ni-Fe-Ru Ni-Fe-W
7.5 Database Validation
This database focuses on the nickel-rich corner of multicomponent nickel
alloys, and has been extensively tested and validated by a large number
of commercial nickel alloys. Table 7.5 lists the alloys and references used
for testing the current database. In the table, fT ,
s
fT , and '
fT represent
liquidus, solidus ( starts to form from liquid), and solvus ( starts to
precipitate in the phase matrix) temperatures, respectively. 'f
represents the volume fraction of the phase, and )( inXx , ' )( inXx
represent the equilibrium compositions of component X in the and
phases, respectively. The recommended composition ranges given in
Table 7.1 are the ones that have been extensively tested. Users need to
be careful when using the database beyond the suggested ranges.
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Table 7.5: Experimental Data Used for Testing the Current Nickel
Database
Alloy Experimental Information References
Udimet-700 '
fT , Tvsf . ' ,
TvsinWMoTiCrAlx . ' ),,,,(
[1971Mol]
Ni-14Cr-6.5~12Al-4Ti-1~5Mo
'
fT [1972Loo]
Ni-4~13Al-6.5~20.5Cr-0.25~4.5Ti-0~6Mo-0~4W
Catf o850 ' ,
' ),,,,( andinWMoTiCrAlx
[1974Dre]
IN-939 ' ),,,,,( andinWTaTiCrCoAlx [1983Del]
Udimet-520 ' ),,,,,( andinWMoTiCrCoAlx [1983Mag]
Udimet-710 ' ),,,,,( andinWMoTiCrCoAlx [1983Mag]
Udimet-100 ' ),,,,,( andinWMoTiCrCoAlx [1983Mag]
N-18 '
fT [1988Duc]
IN-100 '
fT [1988Duc]
MERL-76 '
fT [1988Duc]
RENE-95 '
fT [1988Duc]
ASTROLOY '
fT [1988Duc]
Nimonic-105 ' ),,,,( andinMoTiCrCoAlx [1991Tri]
BJH, BJJ, BJK, BJL, BJM, BJP
fT ,
s
fT , '
fT [1992Dha]
2D8625, 2D8638, 2D8639, 2D8640
fT ,
s
fT , '
fT [1992Dha]
MA6000 fT ,
s
fT , '
fT [1992Dha]
CMSX-2 fT ,
s
fT , '
fT [1992Dha]
SRR-99 ' ),,,,,( andinWTaTiCrCoAlx [1992Sch]
Modified IN738LC ' ),,,,,( andinMoWTaCrCoAlx [1993Zha]
MC2 ' ),,,,,,( andinMoWTiTaCrCoAlx [1994Duv]
Ni-Al-Re-X(X: Cr, Mo, W, Ti, Ta, Nb, Co)
' ),,( andinXREAlx [1994Miy]
Rene N6 fT ,
s
fT , '
fT , 'f ,
' ),,,,,,( andinMoWRETaCrCoAlx
[1998Rit] [1999Rit] [2001Cop]
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This database can be used to calculate phase equilibria for multi-
component alloys, such as the equilibrium between and . It can be
used to predict phase transformation temperatures, such as liquidus,
solidus and solvus. The fraction of each phase as a function of
temperature and partitioning of components in different phases can also
be calculated. In addition to equilibrium calculations, Scheil simulations
can also be carried out using this database. Some calculation results are
presented in Figures 7.1 to 7.10.
Figure 7.1 shows comparison between calculated and experimentally
measured liquidus and solidus temperatures for nickel-based
superalloys, while Figure 7.2 is for that of the solvus temperatures of the
phase. Figure 7.3 shows comparison between calculated and
experimentally determined amounts of the phase. Figures 7.4 to 7.10
are comparisons between the calculated and experimentally measured
equilibrium compositions for Al, Co, Cr, Mo, Re, Ti, and W in and
phases, respectively. These figures show reasonable agreement between
the calculated values using the current nickel database and the
experimentally determined ones.
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Figure 7.1: Comparison between the calculated and experimentally measured
liquidus and solidus temperatures
Figure 7.2: Comparison between the calculated and experimentally measured solvus
temperatures of the phase
1600
1620
1640
1660
1680
1700
1720
1740
1600 1620 1640 1660 1680 1700 1720 1740
Measured (K)
Calc
ula
ted
(K
)
01Cop-Liquidus
01Cop-Solidus
92Dha-Liquidus
92Dha-Solidus
Diagonal
1100
1200
1300
1400
1500
1600
1700
1100 1200 1300 1400 1500 1600 1700
Measured (K)
Calc
ula
ted
(K
)
01Cop
92Dha
88Duc
71Mol
Diagonal
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Figure 7.3: Comparison between the calculated and experimentally measured
amounts of the phase
Figure 7.4: Comparison between the calculated and experimentally measured
equilibrium compositions of Al in and phase
0
20
40
60
80
100
0 20 40 60 80 100Measured
Ca
lcu
late
d
01Cop
84Kha
74Dre
72Loo
Diagonal
0
5
10
15
20
25
0 5 10 15 20 25
Measured (Al at%)
Ca
lcu
late
d (
Al
at%
)
01Cop -g
94Miy -g
93Zha -g
92Sch -g
01Cop -g_p
94Miy -g_p
93Zha -g_p
92Sch -g_p
84Kha -g_p
74Dre -g_p
Diagonal
'
'
'
'
'
'
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Figure 7.5: Comparison between the calculated and experimentally measured
equilibrium compositions of Co in and phases
Figure 7.6: Comparison between the calculated and experimentally measured
equilibrium compositions of Cr in and phases
0
5
10
15
20
25
30
0 5 10 15 20 25 30
Measured (Co at%)
Ca
lcu
late
d (
Co
at%
)
01Cop -g
94Miy -g
93Zha -g
92Sch -g
91Tri -g
01Cop -g_p
94Miy -g_p
93Zha -g_p
92Sch -g_p
91Tri -g_p
Diagonal
'
'
'
'
'
0
5
10
15
20
25
30
35
40
0 5 10 15 20 25 30 35 40
Measured (Cr at%)
Ca
lcu
late
d (
Cr
at%
)
01Cop -g
94Miy -g
92Sch -g
91Tri -g
74Dre -g
01Cop -g_p
94Miy -g_p
92Sch -g_p
74Dre -g-p
Diagonal
'
'
'
'
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Figure 7.7: Comparison between the calculated and experimentally measured
equilibrium compositions of Mo in and phases
Figure 7.8: Comparison between the calculated and experimentally measured
equilibrium compositions of Re in and phases
0
2
4
6
8
10
0 2 4 6 8 10
Measured (Mo at%)
Ca
lcu
late
d (
Mo
at%
)
01Cop -g
94Duv -g
93Zha -g
74Dre -g
01Cop -g-p
94Duv -g-p
93Zha -g-p
Diagonal
'
'
'
0
1
2
3
4
5
6
0 1 2 3 4 5 6
Measured (Re at%)
Ca
lcu
late
d (
Re a
t%)
01Cop-g
94Miy-g
01Cop-g_p
94Miy-g_p
Diagonal
t
()
()
'
'
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Figure 7.9: Comparison between the calculated and experimentally measured
equilibrium compositions of Ti in and phases
Figure 7.10: Comparison between the calculated and experimentally measured
equilibrium compositions of W in and phases
0
3
6
9
12
15
0 3 6 9 12 15
Measured (Ti at%)
Ca
lcu
late
d (
Ti
at%
)
94Miy -g
94Duv -g
92Sch -g
94Miy -g-p
94Duv -g-p
93Zha -g-p
92Sch -g-p
74Dre -g-p
Diagonal
'
'
'
'
'
0
1
2
3
4
5
6
0 1 2 3 4 5 6Measured (W at%)
Ca
lcu
late
d (
W a
t%)
01Cop-g
93Zha-g
92Sch-g
83Del-g
74Dre
01Cop-g_p
92Sch-g_p
83Del-g_p
94Miy-g-p
Diagonal
()
()
()
()
'
'
'
'
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7.6 References
[1971Mol] E. H. van der Molen, J. M. Oblak and O. H. Kriege, Metal. Trans., 2 (1971) 1627-1633.
[1972Loo] W. T. Loomis, J. W. Freeman and D. L. Sponseller, Metal. Trans., 3 (1972) 989-1000.
[1974Dre] R. L. Dreshfield and J. F. Wallace, Metal. Trans., 5 (1974) 71-
78.
[1983Del] K. M. Delargy and G. D. W. Smith, Metal. Trans., 14A (1983) 1771-1783.
[1983Mag] M. Magrini, B. Badan and E. Ramous, Z. Metallkde., 74 (1983) 314-316.
[1988Duc] C. Ducrocq, A. Lasalmonie and Y. Honnorat, in Superalloys 1988, Ed. S. Reichman, D. N. Duhl, G. Maurer, S. Antolovich
and C. Lund, (The Metallurgical Society, 1988) 63-72.
[1991Tri] K. Trinckauf and E. Nembach, Acta Metall. Mater., 39(12)
(1991) 3057-3061.
[1992Dha] S.-R. Dharwadkar, K. Hilpert, F. Schubert and V. Venugopal, Z. Metallkde., 83 (1992) 744-749.
[1992Sch] R. Schmidt and M. Feller-Kniepmeier, Scripta Metal. Mater., 26 (1992) 1919-1924.
[1993Zha] J. S. Zhang, Z.Q. Hu, Y. Murata, M. Morinaga and N. Yukawa, Metal. Trans., 24A (1993) 2443-2450.
[1994Duv] S. Duval, S. Chambreland, P. Caron and D. Blavette, Acta Metall. Mater., 42(1) (1994) 185-194.
[1994Miy] S. Miyazaki, Y. Murata and M. Morinaga,, Iron and Steel (Japan) 80(2) (1994) 78-83.
[1998Rit] F. J. Ritzert, D. Arenas, D. Keller and V. Vasudevan,
NASA/TM 1998-206622.
[1999Rit] F. J. Ritzert, D. Keller and V. Vasudevan, NASA/TM 1999-209277.
[2001Cop] E. H. Copland, N. S. Jacobson and F. J. Ritzert, NASA/TM 2001-210897.
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8. PanNoble
Thermodynamic database for multi-component
Noble metal alloys
Copyright © CompuTherm LLC
Noble
Ag Al Au
B
Bi
C
Co
Cr
Cu
Fe
Ge
In
Ir Mn
Ni Os P
Pb
Pd
Pt
Rh
Ru
S
Sb
Se
Si
Sn
Ti Zn
CompuTherm LLC Thermodynamic Databases
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8.1 Components
A total of 29 components are included in the database as listed here:
Ag, Al, Au, B, Bi, C, Co, Cr, Cu, Fe, Ge, In, Ir, Mn, Ni, Os, P, Pb, Pd, Pt,
Rh, Ru, S, Sb, Se, Si, Sn, Ti, and Zn.
8.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 8.1.
It should be noted that this given composition range is rather
conservative. It is derived from the chemistries of the multicomponent
commercial alloys that have been used to validate the current database.
In the subsystems, many of these elements can be applied to a much
wider composition range. In fact, some subsystems are valid in the entire
composition range as given in section 8.4.
Table 8.1: Suggested composition range
Elements Composition Range (wt.%)
Al, Co, Cr, Cu, Fe, Mn, Ni 0 ~ 100
Bi, In, Pb, Se, Sn, Zn 0 ~ 50
Ag, Au, Ir, Pd, Pt, Sb, Ti 0 ~ 30
Ge, Os, Rh, Ru, Si 0 ~ 10
B, C, P, S 0 ~ 3
8.3 Phases
A total of 623 phases are included in the database and a few key phases
are listed in Table 8.2. Information on all the other phases may be
displayed through TDB viewer of Pandat or can be found at
www.computherm.com.
CompuTherm LLC Thermodynamic Databases
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Table 8.2: Phase name and related information
Name Lattice Size Constituent
B2 (1)(1) (Ag,Al,Co,Cr,Cu,Fe,In,Ir,Mn,Ni,Pd,Ru,Ti,Zn)(Al,Co,Cr,Cu,F
e,Ir,Mn,Ni,Pd,Ru,Zn,Va)
Bcc (1)(3) (Ag,Al,Au,B,Bi,Co,Cr,Cu,Fe,Ge,In,Ir,Mn,Ni,Os,P,Pb,Pd,Pt,R
h,Ru,S,Sb,Si,Sn,Ti,Zn)(C,Va)
CBCC_A12 (1)(1) (Al,Bi,Co,Cr,Cu,Fe,Mn,Ni,Si,Sn,Ti,Zn)(C,Va)
CUB_A13 (1)(1) (Ag,Al,Bi,Cr,Cu,Co,Fe,Ge,Mn,Ni,Si,Sn,Ti,Zn)(C,Va)
D019 (0.75)(0.25) (Al,Ni,Sn,Ti)(Al,Ni,Sn,Ti)
Fcc (1)(1) (Ag,Al,Au,B,Bi,Co,Cr,Cu,Fe,Ge,In,Ir,Mn,Ni,Os,P,Pb,Pd,Pt,R
h,Ru,S,Sb,Si,Sn,Ti,Zn)(C,Va)
Gamma (4)(1)(8) (Ag,Ni,Si,Zn)(Ag,Cu,Ni,Zn)(Cu,Zn)
L12 (0.75)(0.25) (Al,Co,Cr,Cu,Fe,Ge,Ir,Mn,Ni,Pt,Ru,Si,Ti)(Al,Co,Cr,Cu,Fe,Ge
,Ir,Mn,Ni,Pt,Ru,Si,Ti)
Laves_C14 (2)(1) (Co,Fe,Ti)(Co,Fe,Ti)
Laves_C15 (2)(1) (Cr,Cu,Fe,Ni,Ti)(Cr,Cu,Fe,Ni,Ti)
Laves_C36 (2)(1) (Cu,Ni,Ti)(Cu,Ni,Ti)
Liquid (1)
(Ag,Al,Au,B,Bi,Bi2Se3,C,Co,Cr,CrS,Cr3Ge,CrSe,Cu,Cu2S,C
u2Se,Fe,FeS,FeSe,Ge,Ge3Mn5,In,Ir,Mn,MnS,MnSe,Ni,NiS,O
s,P,Pb,PbS,PbSe,Pd,Pt,PtSn,Rh,Ru,S,Sb,Se,SeNi,SeSn,Se2Si,
SeZn,Si,Sn,Ti,Zn,ZnS)
Mn5Si3 (2)(3)(3) (Cr,Fe,Si,Ti)(Cr,Si,Sn,Ti)(Cr,Fe,Ti)
Ni3Sn2 (0.5)(0.25)(0.25) (Ni,Sn)(Au,Ni)(Au,Ni)
Sigma (8)(4)(18) (Al,Co,Fe,Mn,Ni,Ru)(Cr)(Al,Co,Cr,Fe,Mn,Ni,Ru)
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8.4 Key Elements and Subsystems
The thermodynamic modeling status for the constituent binaries and
ternaries of current database are given in Tables 8.3. The color
represents the following meaning:
: Full description
: Full description for major phases
: Extrapolation
Table 8.3: Thermodynamic modeling status for the constituent binaries
Al Au B Bi C Co Cr Cu Fe Ge In Ir Mn Ni Os P Pb Pd Pt Rh Ru S Sb Se Si Sn Ti Zn
Ag
Al
Au
B
Bi
C
Co
Cr
Cu
Fe
Ge
In
Ir
Mn
Ni
Os
P
Pb
Pd
Pt
Rh
Ru
S
Sb
Se
Si
Sn
Ti
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Table 8.4: Thermodynamically modeled constituent ternaries
8.5 Database Validation
The current thermodynamic database can be used to calculate the phase
diagrams not only for the noble-metal-rich systems (Ag-, Au-, Cu-, Ir-,
Pd- and Pt-) but also other common alloying systems, such as Pb and/or
Sn-rich solders. Extensive tests and validations have been carried out on
the current thermodynamic database using the published experimental
data in the literature. A few examples are given in Figures 8.1-8.3. Figure
8.1 shows the Pt-Sn binary phase diagram with experimental phase
boundary data plotted on it. Figure 8.2 shows two isoplethal sections in
the of the Ag-Au-Bi ternary system: (a) Ag-Au-85 at.%Bi; (b) Au-Bi-20
Ag-Al-Au Ag-Al-Cu Ag-Al-Ge Ag-Al-Si Ag-Al-Sn Ag-Al-Zn Ag-Au-Bi
Ag-Au-Cu Ag-Au-Ge Ag-Au-Pb Ag-Au-Si Ag-Au-Sn Ag-Bi-Cu Ag-Bi-In
Ag-Bi-Pb Ag-Bi-Sb Ag-Bi-Sn Ag-Bi-Zn Ag-Cu-Ni Ag-Cu-Ni Ag-Cu-Pb
Ag-Cu-Zn Ag-In-Pd Ag-In-Sb Ag-In-Sn Ag-Pb-Sb Ag-Pb-Sn Ag-Sb-Sn
Ag-Sn-Zn Al-Bi-Cu Al-Bi-Zn Al-C-Co Al-C-Mn Al-C-Ni Al-Co-Cr
Al-Co-Cu Al-Co-Fe Al-Co-Mn Al-Co-Ni Al-Cr-Cu Al-Cr-Fe Al-Cr-Ni
Al-Cu-Fe Al-Cu-Mn Al-Cu-Ni Al-Cu-Sb Al-Cu-Si Al-Cu-Sn Al-Cu-Zn
Al-Fe-Mn Al-Fe-Ni Al-Fe-Si Al-Fe-Zn Al-In-Sb Al-In-Sn Al-Pb-Zn
Al-Mn-Ni Al-Si-Sn Al-Si-Zn Al-Sn-Zn Au-Ge-Sb Au-Ge-Sn Au-In-Sb
Au-In-Sn Au-Ni-Sn Au-Sb-Si Au-Si-Sn B-Co-Fe B-Cu-Fe B-Fe-Ni
B-Ni-Si Bi-Cu-Ni Bi-Cu-Pb Bi-Cu-Sb Bi-Cu-Se Bi-Cu-Sn Bi-Cu-Zn
Bi-In-Pb Bi-In-Sb Bi-In-Sn Bi-Sb-Sn Bi-Sb-Zn Bi-Se-Sn Bi-Se-Zn
Bi-Sn-Zn C-Co-Fe C-Co-Ni C-Cr-Fe C-Cu-Fe C-Fe-Ni Co-Cr-Cu
Co-Cr-Fe Co-Cr-Ni Co-Cu-Fe Co-Cu-Mn Co-Cu-Ni Co-Mn-Ni Cr-Cu-Fe
Cr-Cu-Mn Cr-Cu-Ni Cr-Cu-Si Cr-Cu-Sn Cr-Cu-Ti Cr-Fe-Mn Cr-Fe-Ni
Cr-Fe-P Cr-Fe-S Cr-Fe-Si Cr-Mn-Ni Cr-Mn-S Cr-Ni-S Cr-Ni-Si
Cu-Fe-Mn Cu-Fe-Ni Cu-Fe-P Cu-Fe-S Cu-Fe-Sb Cu-Fe-Si Cu-Fe-Zn
Cu-In-Sn Cu-Mn-Ni Cu-Mn-Zn Cu-Ni-P Cu-Ni-Pb Cu-Ni-Sb Cu-Ni-Sn
Cu-Ni-Ti Cu-Ni-Zn Cu-P-Sn Cu-Pb-Sb Cu-Pb-Zn Cu-S-Pb Cu-Sb-Se
Cu-Sb-Sn Cu-Sb-Zn Cu-Se-Zn Cu-Si-Ti Cu-Si-Zn Cu-Sn-Ti Cu-Sn-Zn
Cu-Ti-Zn Fe-Mn-Ni Fe-Mn-S Fe-Mn-Si Fe-Ni-S Fe-Ni-Si Fe-Si-Sn
In-Pb-Zn In-Sb-Sn In-Sn-Zn Pb-Sb-Sn Pb-Sb-Zn Mn-S-Ni Ni-Si-Ti
Ni-Si-Zn Ni-Sn-Zn
CompuTherm LLC Thermodynamic Databases
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at.%Ag. The experimentally measured phase boundary data are also
plotted on them for comparison. Figure 8.3 shows comparison between
the calculated and measured liquidus temperatures for some Cu-rich
alloys.
Figure 8.1: Comparison between the calculated Pt-Sn phase diagram with the
experimental data
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Figure 8.2: Comparison between the calculated isopleths and experimentally measured
data of the Ag-Au-Bi ternary system (a) Ag-Au-85 at.%Bi; (b) Au-Bi-20 at.%Ag
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Figure 8.3: Comparison between the calculated and experimentally measured liquidus
temperatures of [1982Bac]
8.6 References
[1994Dur] Ph. Durussel, R. Massara, P. Feschotte, J. Alloy Compd., 215 (1994), pp. 175–179
[1907Doe] F. Doerinckel, Z. Anorg. Chem., 54 (1907), pp. 333–366
[1998Anr] P. Anres, M. Gaune-Escard, J.P. Bros, E. Hayer, J. Alloys
Compd., 280 (1998), pp. 158–167
[2005Zor] E. Zoro, D. Boa, C. Servant, B. Legendre, J. Alloys Compd., 398 (2005), pp. 106–112
[1982Bac] L. Backerud, l.M. Liljenvall, H. Steen, “Solidification characteristics of some copper alloys”, International Copper Research Association, Inc., 1982
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9. PanSolution
Thermodynamic Database for Multiple Binary Systems
Copyright © 2014 CompuTherm LLC
PanSol
Ag ...
Co
...
Fe
...
Ge
...
Li ... Mn
...
Ni
...
Pb
...
Ti
...
Zr
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9.1 General Information
This database includes 79 elements and covers a total of 742 binary
systems. The binary systems having been assessed are highlighted in
Table 9.1. A total of 1939 phases including various multicomponent
solution phases and many important intermetallic compounds have been
assessed in PanSolution database. The composition ranges are limited to
the assessed binary systems. Extrapolation to the ternaries may not be
accurate.
Pansolution database can be used as a reference library for binary phase
diagrams. User can obtain a lot of useful information via calculations,
such as phase composition range, invariant reactions, liquidus
temperatures and so on. User may also examine phase stabilities in
ternary or high order systems via simple assumption of extrapolation.
The assessed binary phase diagrams in PanSolution database can also
be accessed through the following website:
http://ipandat.computherm.com.
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Table 9.1. Assessed binary systems in PanSolution database
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10. PanTitanium
Thermodynamic Database for Titanium-Based Alloys
Copyright © CompuTherm LLC
Ti
Al B
C
Cr
Cu
Fe
H
Mn
Mo N Nb
Ni
O
Si
Sn
Ta
Ti
V
Zr
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10.1 Components
Total of 19 components are included in the database as listed here:
Major alloying elements: Al, Cr, Cu, Fe, Mo, Nb, Ni, Sn, Ta, Ti, V and Zr
Minor alloying elements: B, C, H, N, O, Mn and Si
10.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 10.1. It
should be noted that this given composition range is rather conservative. It
is derived from the chemistries of the multicomponent commercial alloys
that have been used to validate the current database. In the subsystems,
many of these elements can be applied to a much wider composition range.
In fact, some subsystems are valid in the entire composition range as given
in section 10.4.
Table 10.1: Suggested composition range
Element Composition range (wt%)
Ti 75-100
Al,V 0-11
Mo,Nb,Ta, Zr 0-8
Cr,Sn 0-5
Cu, Fe,Ni 0-3
B, C, H, N, O, Mn, Si 0-0.5
10.3 Phases
A total of 126 phases are included in the current database, and Table 10.2
lists those that are important for commercial titanium alloys. Information on
all the other phases may be displayed through TDB viewer of Pandat and
can be found at www.computherm.com.
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Table 10.2: Phase Name and Related Information
Name Lattice Size Constituent
A15_Nb3Al (3)(1) (Cr,Nb,Si,Ti)(Al,Cr,Nb,Si)
Bcc (1)(3) (Al,Cr,Cu,Fe,Mo,Nb,Ni,Si,Sn,Ta,Ti,V,Zr) (B,C,H,N,O,Va)
Cr3Si_A15 (3)(1)(3) (Cr,Nb,Si,Ti)(Cr,Nb,Si)(Va)
DO19_Ti3Al (0.75)(0.25)(0.5) (Al,Cr,Mo,Nb,Sn,Ta,Ti,V,Zr) (Al,Cr,Mo,Nb,Si,Sn,Ta,Ti,V,Zr)(O,Va)
DO22_TiAl3 (3)(1) (Al,Mo,Ti,V)(Cr,Mo,Nb,Ta,Ti,V)
Diamond_A4 (1) (Al,C,Si,Sn,Ti)
Fcc (1)(1) (Al,Cr,Cu,Fe,Mo,Nb,Ni,Si,Sn,Ta,Ti,V,Zr) (B,C,H,N,O,Va)
Hcp (1)(0.5) (Al,Cr,Cu,Fe,Mo,Nb,Ni,Si,Sn,Ta,Ti,V,Zr) (B,C,H,N,O,Va)
L10_TiAl (1)(1) (Al,Cr,Mo,Nb,Si,Ta,Ti,V) (Al,Cr,Mo,Nb,Ta,Ti,V)
Laves_C14 (2)(1) (Al,Cr,Fe,Mo,Nb,Si,Ta,Ti,Zr) (Al,Cr,Fe,Mo,Nb,Ta,Ti,Zr)
Laves_C15 (2)(1) (Al,Cr,Si,Ti,Zr)(Al,Cr,Si,Ti,Zr)
Laves_C36 (2)(1) (Al,Cr,Ni,Zr)(Al,Cr,Ni,Zr)
Liquid (1) (Al,B,C,Cr,Cu,Fe,H,Mo,N,Nb,Ni,O,Si,Sn,Ta,Ti,V,Zr)
Sigma (8)(4)(18) (Al,Fe,Ni)(Cr,Mo,Nb,Ta,Ti,V) (Al,Cr,Fe,Mo,Nb,Ni,Ta,Ti,V)
10.4 Sub-System Information
The composition limits given in Table 10.1 are for multicomponent
commercial titanium alloys in general. Complete and partial thermodynamic
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descriptions are developed for many binary systems as listed in Table 10.3.
This means the current database works in a much wider composition range
in many sub-systems.
Table 10.3 lists all the binaries for the major components and some N-X and
Si-X binary systems. Thermodynamic descriptions are fully developed for the
binaries in green color, which means that there is no composition limits if
calculations are carried out for these binary systems. Only major phases are
considered for the binaries in yellow color. Partial of the system is modeled
for the binaries in red color. The number in front of one of the elements
specifies the valid composition range. For example, Al-5B indicates that this
system is modeled from pure Al to 5wt% of B. No model parameters are
developed for those binaries in white color.
In addition to the binaries, thermodynamic description for the key ternary
Ti-Al-V system is also developed.
: Full description
: Full description for major phases
: Partial description for certain composition range
: Extrapolation
Table 10.3: Current Status of Key Binary Systems
Cr Cu Fe Mo Nb Ni Si Sn Ta Ti V Zr
Al Al-Cr Al-Cu Al-Fe Al-Mo Al-Nb Al-Ni Al-Si Al-Sn Al-Ta Al-Ti Al-V Al-Zr
Cr Cr-Cu Cr-Fe Cr-Mo Cr-Nb Cr-Ni Cr-Si Cr-Sn Cr-Ta Cr-Ti Cr-V Cr-Zr
Cu 2Cu-Fe Cu-Mo Cu-Nb Cu-Ni Cu-Si Cu-Sn Cu-Ta Cu-Ti Cu-V Cu-Zr
Fe Fe-Mo Fe-Nb Fe-Ni Fe-5Si Fe-Sn Fe-Ta Fe-Ti Fe-V Fe-Zr
Mo Mo-Nb Mo-Ni Mo-8Si Mo-Sn Mo-Ta Mo-Ti Mo-V Mo-Zr
N N-Nb N-Ni N-Si N-Sn N-Ta N-Ti N-V N-Zr
Nb Nb-Ni Nb-5Si Nb-Sn Nb-Ta Nb-Ti Nb-V Nb-Zr
Ni Ni-Si Ni-Sn Ni-Ta Ni-Ti Ni-V Ni-Zr
Si Si-Sn 5Si-Ta Si-Ti 25Si-V 3Si-Zr
Sn Sn-Ta Sn-Ti Sn-V Sn-Zr
Ta Ta-Ti Ta-V Ta-Zr
Ti Ti-V Ti-Zr
V V-Zr
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10.5 Database Validation
Since this database has been designed for use with conventional - types of
titanium alloys, it has been focused at the Ti-rich corner. This database has
been tested by a large number of - type of titanium alloys, such as Ti64,
Ti6242 and Ti6246. Table 10.4 lists the alloys and references used for
validating the current database. The suggested composition ranges given in
Table 1 are based on the compositions of these testing alloys. Users need to
be careful while using the database beyond the suggested ranges.
Table 10.4: Experimental Data Used for Testing the Current Titanium
Database
Alloy Experimental Information References
Ti64
transus, approach curve, partitioning
of Al and V in and .
[1966Cas,1979Las, 1986Kah,1986Ro, 1991Lee,2003Fur, 2003Sem,2003Ven]
Ti-144A transus, approach curve, and/or partition coefficient
[2003Ven]
Ti-155A transus, approach curve, and/or partition coefficient
[2003Ven]
Ti-6246 transus [2003Fur]
Ti-6242 transus [2003Fur]
IMI 834 transus [2003Fur]
Ti-17 transus [2003Fur]
Ti-10-2-3 transus [2003Fur]
Ti-6-6-2 transus [2003Fur]
Ti-62222 transus [2003Fur]
Ti-6Al-2Nb-1Ta-0.8Mo
transus [1984Lin]
Corona X approach curve [2003Boy]
Ti-4.5Al-5Mo-1.5Cr(Corona 5)
transus [1984Yod]
Ti-10-2-3 transus, approach curve [1980Due]
IMI 550 transus, approach curve, partitioning
of Al, Mo, Sn and Si in and .
[2001Kha]
, +, and alloys listed in the handbook
transus [1994Boy]
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This database can be used to calculate phase equilibria for multi-
component alloys, such as equilibrium between and . It can be used to
predict phase transformation temperatures, such as -transus. The fraction
of each phase as a function of temperature, partitioning of components in
different phases can also be calculated. In addition to equilibrium
calculations, Scheil simulations can also be carried out using this database.
Some calculated examples are given below.
Beta transus, the temperature at which starts to form from , is an
important reference parameter in the selection of processing conditions,
such as heat treatment process, for the conventional - type of titanium
alloys. This temperature has been calculated for a large number of Ti64 and
other titanium alloys using PanTi database. Figure 10.1 shows a comparison
between the predicted and observed beta transus temperatures for about 40
Ti64 heats, reasonable agreement is obtained. The accuracy of the prediction
depends on the reliability of the database and the accuracy of the input
chemistry of the alloy. The calculated beta transus temperature is found to
be very sensitive to the amount of the interstitial elements, such as C, H, N,
and O. It is seen from Figure 10.1 that the predicted beta transus
temperatures are in general higher than the observed ones. This can be
explained by the fact that the calculated beta transus temperature
corresponds to the temperature at which just starts to form, while its
amount is 0%. It is very difficult to catch this exact temperature by
experiments, and normally the measured temperature may corresponds to
which 1~2% of phase has formed. Taking this factor into consideration, the
transformation temperatures corresponding to 2% of phase are calculated
for the same alloys and are compared with observed values as shown in
Figure 10.2. It is seen that better agreement is obtained.
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Figure 10.1: Comparison between predicted and observed beta transus for more than 40
Ti64 heats. The calculated transformation temperatures correspond to 0% of phase
Figure 10.2: Comparison between predicted and observed beta transus for more than 40
Ti64 heats. The calculated transformation temperatures correspond to 2% of phase
Figure 10.3 shows a similar comparison for other titanium alloys, including
Ti6222, Ti6242, Ti6246, Ti17 and so on, and reasonable agreement is
CompuTherm LLC Thermodynamic Databases
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obtained. The agreement can be improved if the transformation
temperatures corresponding to 2% of phase are used for comparison.
Figure 10.3: Comparison between predicted and observed beta transus for other titanium
alloys. The calculated transformation temperatures correspond to 0% of phase formed.
The relative amounts of and phases are critical in the determination of
alloy properties for an - alloy. Beta approach curve, the volume fraction of
beta phase as a function of temperature, is therefore important in the
selection of final heat treatment temperature. Beta approach curves for two
Ti64 heats are calculated as plotted in Figures 10.4 and 10.5. The
experimental data [2003Sem, 1966Cas] are also plotted on the diagrams for
comparison; very good agreements are obtained.
It should point out that the calculated phase fractions are mole fractions,
while the measured values are volume fractions. However, since the molar
volume of the phase is very close to that of the phase, the error induced
due to the direct comparison between them is small. This can be seen in
750 800 850 900 950 1000 1050 1100
750
800
850
900
950
1000
1050
1100
Ca
lcu
late
d (
oC
)
Measured (oC)
6246 Ti
6242 Ti
IMI834
Ti-17
Ti 10-2-3
Ti 6-6-2
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Figure 10.4 in which both the mole factions and the volume fractions of
phase are plotted.
Figure 10.4: Beta approach curve for a Ti64 alloy with experimental data from [2003Sem]
Figure 10.5: Beta approach curve for a Ti64 alloy with experimental data from [1966Cas].
720 760 800 840 880 920 960 1000
0.0
0.2
0.4
0.6
0.8
1.0
Fra
ctio
n o
f B
eta
Ph
ase
Temperature [oC]
Measured [03Sem]
Calculated, mole
Calculated, volume
600 650 700 750 800 850 900 950 1000
0.0
0.2
0.4
0.6
0.8
1.0
Fra
ctio
n o
f B
eta
Ph
ase
Temperature [oC]
Measured [66Cas]
Calculated
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In addition to Ti64, beta approach curves are also calculated for other
titanium alloys. Figure 10.6 shows the beta approach curve for one Ti6242
alloy, and the experimental data are from Semiatin [2005Sem].
Figure 10.6: Beta approach curve for a Ti-6242 alloy with experimental data from
[2005Sem].
Equilibrium phase compositions are useful in understanding the partitioning
of elements in different phases. These are calculated and compared with the
experimental measurements for Ti64 and Ti6242 alloys. Examples are given
in Figures 10.7 to 10.9. Figure 10.7 shows the equilibrium compositions of
Al and V in and for one Ti64 alloy. In general, the calculated equilibrium
compositions agree with the experimental data very well. The calculated V
concentrations in the phase are higher than the measurements at low
temperatures. This is due to the fact that the grains were too small to allow
an accurate analysis [1979Las]. Figures 10.8 and 10.9 show the equilibrium
compositions of Al, Mo, and Ti in and for the Ti6242 alloy.
700 750 800 850 900 950 1000 1050
0.0
0.2
0.4
0.6
0.8
1.0
F
ractio
n o
f B
eta
Ph
ase
Temperature [oC]
Measured [05Sem]
Calculated, mole
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Figure 10.7: Equilibrium compositions of Al and V in the alpha and beta phases for a Ti64
alloy with the experimental data from [2003Sem].
Figure 10.8: Equilibrium compositions of Al and Mo in the alpha and beta phases for a
Ti6242 alloy with the experimental data from [2005Sem].
Figures 10.10 and 10.11 show the calculated fractions for IMI550 and
Corona-X alloys, respectively. Both calculations agree with experimental
data very well.
700 750 800 850 900 950 1000
0
5
10
15
20
Co
mp
ositio
ns [
wt%
]
Temperature [oC]
Al, Measured [03Sem]
V, Measured [03Sem]
Al, Calculated
V, Calculated
700 750 800 850 900 950 1000
0
5
10
15
20
25
Co
mp
ositio
ns [
wt%
]
Temperature [oC]
Al Alpha
Mo Alpha
Al Beta
Mo Beta
Pandat Al Alpha
Pandat Mo Alpha
Pandat Al Beta
Pandat Mo Beta
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Figure 10.9: Equilibrium compositions of Ti in the alpha and beta phases for a Ti6242
alloy with experimental data from [2005Sem].
Figure 10.10: Alpha Fraction curve for an IMI550 alloy with experimental data [2001Kha].
800 850 900 950 1000
70
75
80
85
90
Co
mp
ositio
ns [
wt%
]
Temperature [oC]
Ti Alpha
Ti Beta
Pandat Ti Alpha
Pandat Ti Beta
750 800 850 900 950 1000
0.0
0.2
0.4
0.6
0.8
1.0
Fra
ctio
n o
f A
lph
a P
ha
se
Temperature [oC]
Ti-IMI550
SEM [01Kha]
Optical [01Kha]
Calculated
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Figure 10.11: Alpha Fraction curve for a Corona-X alloy with experimental data [2001Kha].
10.6 References
[1966Cas] R. Castro and L. Seraphin, Mem. Sci. Rev. Met., 63 (1966), 1025-1058.
[1979Las] A.L. Lasalmonie and M.Loubradou, J. Mat. Sci., 14 (1979), 2589-
2595.
[1980Due] T.W. Duerig, G.T. Terlinde and J.C. Williams, Met. Trans. A, 11A
(1980), 1987-1998.
[1984Lin] F. S. Lin, E. A. Starke, Jr., S. B. Chakrabortty and A. Gysler,
Met. Trans., 15A (1984), 1229-1246.
[1984Yod] G.R. Yoder, F.H. Froes and D. Eylon, Met. Trans., 15A (1984),
183-197.
[1986Kah] A.I. Kahveci and G.E. Welsch, Scripta Met., 20 (1986), 1287-1290.
[1986Ro] Y. Ro, H. Onodera, and K. Ohno, Trans. Iron Steel Inst. Japan, 26(4) (1986), 322-327.
750 800 850 900 950
0.0
0.2
0.4
0.6
0.8
Fra
ctio
n o
f A
lph
a P
ha
se
Temperature [oC]
Ti-Corona-X
Exp [03Boy]
Calculated
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[1991Lee] Y.T. Lee, M. Peters and G. Welsch, Met. Trans., 22A (1991), 709-714.
[1994Boy] R. Boyer, G. Welsch and E. W. Collings, Materials Properties Handbook: Titanium Alloys, ASM International, Materials Park,
OH, 1994.
[2001Kha] K.K. Kharia and H.J. Rack, Met. Trans., 32A (2001), 671-679.
[2003Boy] R. Boyer, Boeing, private communication, 2003.
[2003Fur] D. Furrer, LADISH, private communication, 2003.
[2003Sem] S.L. Semiatin, S.L. Knisley, P.N. Fagin, F. Zhang and D.R.
Barker, Met. Trans., 34A (2003), 2377-2386.
[2003Ven] V. Venkatesh, TIMET, private communication, 2003.
[2005Sem] S.L. Semiatin, AFRL, private communication, 2005.
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11. PanBMG
Thermodynamic Database for Bulk Metallic Glass
Copyright © CompuTherm LLC
BMG
Al
Cu
Ni
Si
Ti
Zr
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11.1 Components
Total of 6 components are included in the database as listed here:
Major alloying elements: Al, Cu, Ni, Si, Ti, and Zr
11.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 11.1.
The PanBMG database is a full description of the six-component system,
which includes 15 binaries and 20 ternaries.
Table 11.1: Suggested composition range
Element Composition range (wt%)
Al 0-100
Cu 0-100
Ni 0-100
Si 0-100
Ti 0-100
Zr 0-100
11.3 Phases
Total of 122 phases are included in the database, which account for all the
stable phases appearing in the alloy system. The name, the structure, and
model type of major phases are given in Table 11.2. Information on all the
other phases may be displayed through TDB viewer of Pandat and can be
found at www.computherm.com.
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Table 11.2: Phase name and related information
Name Lattice Size Constituent
Al5CuTi2 (0.75)(0.25) (Al,Cu)(Ti)
Al5CuZr2 (0.625)(0.125)(0.25) (Al)(Cu)(Zr)
Al6Cu3Ni (0.6)(0.3)(0.1) (Al)(Cu)(Ni)
AlCu2Ti (0.75)(0.25) (Al,Cu)(Ti)
AlCu2Zr (0.25)(0.5)(0.25) (Al)(Cu)(Zr)
AlCuTi (0.6667)(0.3333) (Al,Cu)(Ti)
AlCuZr (0.667)(0.333) (Al,Cu)(Zr)
B2 (0.5)(0.5) (Al,Cu,Ni,Ti,Zr)(Cu,Ni,Ti,Zr,VA)
Bcc (1)(3) (Al,Cu,Ni,Si,Ti,Zr)(VA)
Cu2TiZr (0.5)(0.25)(0.25) (Cu)(Ti)(Zr)
Cu3Si4Zr2 (0.3334)(0.4444)(0.2222) (Cu)(Si)(Zr)
Cu4Si2Zr3 (0.4444)(0.2222)(0.3334) (Cu)(Si)(Zr)
Cu4Si4Zr3 (0.3636)(0.3636)(0.2728) (Cu)(Si)(Zr)
Fcc (1)(1) (Al,Cu,Ni,Si,Ti,Zr)(Va)
Gamma_D83 (1)(1) (Al,Cu,Ni,Si)(Va)
Hcp (1)(0.5) (Al,Cu,Ni,Si,Ti,Zr)(Va)
L12 (0.75)(0.25)(1) (Al,Cu,Ni,Si,Ti,Zr)(Al,Cu,Ni,Si,Ti,Zr)(Va)
Laves_C14 (2)(1) (Al,Ni,Ti)(Al,Ni,Ti)
Liquid (1) (Al,Cu,Ni,Si,Ti,Zr)
Ni4Si9Zr7 (0.2)(0.45)(0.35) (Ni)(Si)(Zr)
NiSiZr (0.3333)(0.3333)(0.3334) (Ni)(Si)(Zr)
NiTi (0.5)(0.5) (Cu,Ni)(Al,Ti,Zr)
NiTi2 (0.333333)(0.666667) (Cu,Ni)(Al,Ti)
NiTiZr (1)(1)(1) (Ni)(Ti)(Zr)
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11.4 Sub-System Information
All the binary systems and ternary systems in the PanBMG database were
critically assessed and thermodynamic descriptions were validated
extensively against experimental information. All the equilibrium phases in
each binary system and ternary system were covered in the database.
Complete phase diagrams can be calculated for all binary and ternary
systems in the Al-Cu-Ni-Si-Ti-Zr system. The binary systems and ternary
systems included in the PanBMG database are listed in Tables 11.3 and
11.4.
: Full description
: Full description for major phases
: Extrapolation
Table 11.3 Binary Systems Included in the PanBMG Database
Cu Ni Si Ti Zr
Al Al-Cu Al-Ni Al-Si Al-Ti Al-Zr
Cu Cu-Ni Cu-Si Cu-Ti Cu-Zr
Ni Ni-Si Ni-Ti Ni-Zr
Si Si-Ti Si-Zr
Ti Ti-Zr
Table 11.4: Ternary Systems Included in the PanBMG Database
Ni Si Ti Zr
Al-Cu Al-Cu-Ni Al-Cu-Si Al-Cu-Ti Al-Cu-Zr
Al-Ni Al-Ni-Si Al-Ni-Ti Al-Ni-Zr
Al-Si Al-Si-Ti Al-Si-Zr
Al-Ti Al-Ti-Zr
Cu-Ni Cu-Ni-Si Cu-Ni-Ti Cu-Ni-Zr
Cu-Si Cu-Si-Ti Cu-Si-Zr
Cu-Ti Cu-Ti-Zr
Ni-Si Ni-Si-Ti Ni-Si-Zr
Ni-Ti Ni-Ti-Zr
Si-Ti Si-Ti-Zr
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A calculated Cu-Zr binary phase diagram and a calculated liquidus
projection for the Al-Ni-Zr system are shown in Figures 10.1 and 10.2,
respectively.
Figure 11.1: Calculated Cu-Zr binary phase diagram
Figure 11.2: Calculated liquidus projection for Al-Ni-Zr ternary system
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Some sub-quaternary systems of this database have been critically
assessed and thermodynamically modeled. Figure 10.3 shows the
comparison between the calculated integral enthalpy of mixing of liquid
Al17Ni66Si17—Cu alloys at 1575K and the experimental data from [2000Wit].
Figure 11.3: Comparison between the calculated and experimental integral enthalpy of
mixing of liquid Al17Ni66Si17—Cu alloys at 1575K
11.5 Database Validation
Since the major application of the PanBMG database is to predict the
composition region of low-lying liquidus surfaces of the Zr-Al-Cu-Ni-Si-Ti
system where bulk metallic glass (BMG) tends to form, the database is
validated by comparing the predicted composition region with the low-lying
liquidus surfaces and experimentally identified bulk metallic glass forming
region. The low-lying liquidus surfaces are indicated by the temperatures of
the invariant reactions occurring on the liquidus surface, which can be
automatically calculated by Pandat. Examples of these comparisons for Zr-
Cu-Ni-Ti and Zr-Al-Cu-Ni-Ti are given below.
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Using the PanBMG database, the invariant temperatures for all the five-
phase equilibria in the Cu-Ni-Ti-Zr alloys with one of these phases being a
liquid phase were calculated. Figure 11.4 compares the calculated liquid
composition of the invariant reactions with the lowest temperatures and
experimentally identified regions for BMG formation [2001Yan]. The
calculated liquid compositions of these invariant reactions are denoted as
solid circles and the experimentally identified BMG forming compositions by
Lin and Johnson [1995Lin] are denoted by open squares.
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7
0.0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.4
0.6
0.8
1.0
X(Zr)
X(Cu+Ni)X(Ti)
Calculated
Lin, Johnson
Figure 11.4: Comparison of the thermodynamically predicted and experimentally identified
[1995Lin] liquid compositions of the five-phase invariant reactions with one of phases being
liquid in the Zr-Cu-Ni-Ti system
Figure 11.5 shows that thermodynamically predicted liquid alloy
compositions with low-lying liquidus surface illustrate a region of the
quinary composition space, in which a series of new Zr-rich alloys were
subsequently found experimentally to form bulk metallic glasses with
diameters up to 14mm by using the conventional copper mold dropping
casting (or suction casting) method. Five representative novel glass-forming
alloys are denoted as G1-G5 in Figure 11.5 as well. Strikingly, the calculated
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compositional region is noted to be in good agreement with those
experimental results [1999Joh, 1996Xin, 2000Pel, 1999Xin, 2003Zha,
2005Cao, 2005Ma] (presented as green dots in Figure 11.5).
Figure 11.5: Comparison of the thermodynamically predicted and experimentally identified
liquid compositions of the six-phase invariant equilibria with one of phases being liquid in
the Zr-Al-Cu-Ni-Ti system
Figure 11.6 shows a calculated isopleth of the quinary Zr-Al–Cu–Ni–Ti phase
diagram with 8.5%Al, 31.3%Cu, and 4.0%Ni, using the PanBMG database.
The concentration of Ti varies from 0 to 15% with a corresponding
concentration of Zr from 56.2% to 41.2%. In other words, Ti was used to
partially replace Zr in a quaternary base alloy Zr56.2Cu31.3Ni4.0Al8.5. This
quaternary alloy was identified to be a bulk glass-forming alloy (with a
critical casting diameter for glass formation of 6 mm) based on the calculated
low-lying liquidus surface of the quaternary Zr–Al-Cu-Ni system. As shown
in this isopleth, the calculated liquidus at the origin of the compositional
coordinate, i.e., the base alloy Zr56.2Cu31.3Ni4.0Al8.5, decreases rapidly to a
minimum of about 4.9%Ti and then increases again. Thus, the liquidus
depression reaches a maximum of 102K at 4.9%Ti replacement. Accordingly,
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a series of alloys of Zr56.2-xTixCu31.3Ni4.0Al8.5 with values of x varying from 0
to 12, were prepared with the expectation that the alloy with 4.9%Ti would
exhibit the highest Glass Forming Ability (GFA).
Figure 11.6: (a) The critical casting diameter as a function of Ti concentration in a series
of alloys Zr56.2-xTixCu31.3Ni4.0Al8.5(x=0–12), showing A* (containing 4.9%Ti) is the bulkiest
glass-forming alloy; (b) The calculated isopleth with the compositions of Cu, Ni, and Al fixed
at 31.3%, 4.0%, and 8.5%, respectively. The shaded area denotes the experimentally
observed bulk glass-forming range
Figure 11.7: Surface appearance of the glassy alloys rods obtained in a recent study based
on the thermodynamic calculations
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11.6 References
[1995Lin] X. H. Lin and W. L. Johnson, J Appl. Phys., 1995; 78 (11), 6514.
[1996Xin] L. Q. Xing, P. Ochin, M. Harmelin, F. Faudot, J. Bigot and J. P. Chevalier, Mater Sci Eng, 1996, A220(1-2), 155-161.
[1999Joh] W. L. Johnson, MRS Bulletin, 1999, 24(10), 42.
[1999Xin] L. Q. Xing, J. Eckert, W. Loser, L. Schultz, Appl Phys Lett, 1999, 74(5), 664.
[2000Pel] J. M. Pelletier, J. Perez and J. L. Soubeyroux, J Non-Cryst Solids 2000, 274(1-3), 301-306.
[2000Wit] V. T. Witusiewicz, I. Arpshofen, H. J. Seifert, F. Sommer, F. Aldinger, Thermochimica Acta, 356(2000), 39-57.
[2001Yan] X.-Y. Yan, Y. A. Chang, Y. Yang, F.-Y. Xie, S.-L. Chen, F. Zhang,
S. Daniel, M.-H. He, Intermetallics, 2001, 9, 535-538.
[2003Zha] Y. Zhang, D. Q. Zhao, M. X. Pan and W. H. Wang, J Non-Cryst Solids, 2003, 315(1,2), 206.
[2005Cao] H. Cao, D. Ma, K-C Hsieh, L. Ding, W. G. Stratton, P. M. Voyles,
Y. Pan and Y. A. Chang, unpublished.
[2005Ma] D. Ma, H. Cao, L. Ding, Y. A. Chang, K. C. Hsieh and Y. Pan, Applied Physics Letters, 87, 171914 (2005).
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12. ADAMIS
Alloy Database for Micro-Solders
Materials Design Technology Co.,Ltd.
2-5 Odenmacho, Nihonbashi, Chuo-ku
Tokyo 103-0011 JAPAN
ADAMIS
Solder
Ag Al
Au
Bi
Cu
In Ni
Pb
Sb
Sn
Zn
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Copyright © Materials Design Technology Co.,Ltd.
12.1 Components
Total of 11 components are included in the database as listed here:
Major elements: Ag, Al, Au, Bi, Cu, In, Ni, Pb, Sb, Sn, and Zn.
12.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 12.1. It
should be noted that the ADAMIS solder database has been tested with
many commercial micro-soldering alloys, such as Sn-Ag-X, Sn-Cu-X, Sn-In-
X, Sn-Zn-X based alloys, and also Cu-X-Y based alloy systems.
Table 12.1: Suggested composition range
12.3 Phases
Total of 122 phases are included in the database, which account for most of
the phases appearing in the commercial micro-soldering alloys. The name,
the structure, and model type of major phases are given in Table 12.2.
Element Composition range (wt%)
Ag 0-100
Al 0-100
Au 0-100
Bi 0-100
Cu 0-100
In 0-100
Ni 0-100
Pb 0-100
Sb 0-100
Sn 0-100
Zr 0-100
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Information on all the other phases may be displayed through TDB viewer
of Pandat and can be found at www.computherm.com.
Table 12.2: Phase name and related information
Name Lattice Size Constituent
Liquid (1) (Ag,Al,Au,Bi,Cu,In,Ni,Pb,Sb,Sn,Zn)
BCC (1) (Ag,Al,Au,Bi,Cu,In,Ni,Pb,Sb,Sn,Zn)
BCT_A5 (1) (Ag,Bi,Cu,In,Ni,Pb,Sb,Sn,Zn)
Fcc (1) (Ag,Al,Au,Bi,Cu,In,Ni,Pb,Sb,Sn,Zn)
Hcp (1) (Ag,Al,Au,Bi,Cu,In,Ni,Pb,Sb,Sn,Zn)
RhombohedralA7 (1) (Ag,Au,Bi,Cu,In,Pb,Sb,Sn,Zn)
Tetragonal_A6 (1) (Bi,In,Pb,Sb,Sn,Zn)
AgCuZn_Eps (1) (Ag,Al,Cu,Zn)
AgCuZn_Gamma (0.15385)(0.15385) (0.23077)(0.46154)
(Ag,Cu,Zn)(Ag,Cu,Zn)(Ag,Cu)(Zn)
AgZn_Zeta (1) (Ag,Sn,Zn)
Ag3SnSb (0.75)(0.25) (Ag,Sb)(Ag,Bi,Sb,Sn)
BiInPbSn_Bea (1) (Bi,In,Pb,Sn)
Cu77InSn (0.77)(0.23) (Cu)(In,Sn)
Cu7In3 (0.7)(0.3) (Cu)(In,Sn)
CuInSn_Eta (0.545)(0.122)(0.333) (Cu)(Cu,In,Sn)(In,Sn)
Cu3Sn (0.75)(0.25) (Cu)(In,Sn)
Cu41Sn11 (0.788)(0.212) (Cu)(In,Sn)
Gama (0.654)(0.115)(0.231) (Cu)(Cu,In)(In,Sn)
InSn_Gamma (1) (Bi,In,Sb,Sn)
AuIn (0.5)(0.5) (Au)(In,Sb,Sn)
AuIn2 (0.33333)(0.66667) (Au)(In,Sb,Sn)
AlCu_GammaH (0.3077)(0.0769)(0.6154) (Al,Zn)(Al,Cu,Zn)(Ag,Cu)
Sn2Ni3 (0.5)(0.25)(0.25) (Ni,Sn)(Au,Ni)(Au,Ni)
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12.4 Sub-System Information
Tohoku University started to carry out research and experiment for the
solder-semiconductor systems since 1980’s, and based on which the
ADAMIS solder database was developed.
Table 12.3 lists all the 55 binary systems. Thermodynamic descriptions for
all these binaries are critically assessed as colored by green. Table 12.4 lists
all the ternary systems that are assessed for this system. Thermodynamic
descriptions for the ternaries in green color are critically assessed; while
those in yellow color are also developed, but are not yet fully validated.
ADAMIS database can be used to predict various thermodynamic properties
for Sn-Ag-X, Sn-Cu-X, Sn-In-X, Sn-Zn-X based alloy, and also Cu-X-Y based
alloy systems.
: Full description
: Full description for major phases
: Extrapolation
Table 12.3: Current Status of Binary Systems of ADAMIS database
Al Au Bi Cu In Ni Pb Sb Sn Zn
Ag Ag-Al Ag-Au Ag-Bi Ag-Cu Ag-In Ag-Ni Ag-Pb Ag-Sb Ag-Sn Ag-Zn
Al Al-Au Al-Bi Al-Cu Al-In Al-Ni Al-Pb Al-Sb Al-Sn Al-Zn
Au Au-Bi Au-Cu Au-In Au-Ni Au-Pb Au-Sb Au-Sn Au-Zn
Bi Bi-Cu Bi-In Bi-Ni Bi-Pb Bi-Sb Bi-Sn Bi-Zn
Cu Cu-In Cu-Ni Cu-Pb Cu-Sb Cu-Sn Cu-Zn
In In-Ni In-Pb In-Sb In-Sn In-Zn
Ni Ni-Pb Ni-Sb Ni-Sn Ni-Zn
Pb Pb-Sb Pb-Sn Pb-Zn
Sb Sb-Sn Sb-Zn
Sn Sn-Zn
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Table 12.4: Current Status of Ternary systems of ADAMIS database
Ag-Bi-Cu Ag-Bi-In Ag-Bi-Pb Ag-Bi-Sb Ag-Bi-Sn Ag-Bi-Zn
Ag-Cu-In Ag-Cu-Pb Ag-Cu-Sb Ag-Cu-Sn Ag-Cu-Zn Ag-In-Pb
Ag-In-Sb Ag-In-Sn Ag-In-Zn Ag-Pb-Sb Ag-Pb-Sn Ag-Pb-Zn
Ag-Sb-Sn Ag-Sb-Zn Ag-Sn-Zn
Bi-Cu-In Bi-Cu-Pb Bi-Cu-Sb Bi-Cu-Sn Bi-Cu-Zn Bi-In-Pb
Bi-In-Sb Bi-In-Sn Bi-In-Zn Bi-Pb-Sb Bi-Pb-Sn Bi-Pb-Zn
Bi-Sb-Sn Bi-Sb-Zn Bi-Sn-Zn
Cu-In-Pb Cu-In-Sb Cu-In-Sn Cu-In-Zn Cu-Pb-Sb Cu-Pb-Sn
Cu-Pb-Zn Cu-Sb-Sn Cu-Sb-Zn Cu-Sn-Zn
In-Pb-Sb In-Pb-Sn In-Pb-Zn In-Sb-Sn In-Sb-Zn In-Sn-Zn
Pb-Sb-Sn Pb-Sb-Zn Pb-Sn-Zn
Sb-Sn-Zn
12.5 Database Validation
The current database is validated by the large amount of experimental work
carried out at Tohoku University. Some calculated phase diagrams are
compared with experimental data as shown in Figures 12.1-12.5.
Figure 12.1: Ternary Sn-Ag-Cu 400 C Isotherm with the experimental data [2000Ohn]
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Figure 12.2: Ternary Sn-Ag-Cu 600 C Isotherm with the experimental data [1959Geb]
Figure 12.3: Vertical section diagram of the Ag-Cu-Sn ternary with 10mass% Sn, the
experimental data [1959Geb] are plotted for comparison
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Figure 12.4: Vertical section diagram of the Ag-Cu-Sn ternary with 25mass% Sn, the
experimental data [1959Geb] are plotted for comparison
Figure 12.5: Projection of liquidus surface in Sn-rich portion of the Sn-Ag-Cu ternary
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12.6 Applications
Alloy design and processing optimization for micro-soldering alloys.
Multi-component phase diagram calculations, such as liquidus
projection, isothermal section and isopleth.
Solidification sequence simulation using the Scheil model to predict the
microstructure of multi-component solder alloys at the as-cast state.
Equilibrium line calculation to predict the microstructure information,
such as equilibrium phases, phase fraction, phase composition and
phase transformation temperature.
Thermodynamic property calculations, such as specific heat and latent
heat.
12.7 References
[1959Geb] E.Gebhardt and G.Petzow, Z. Metallkd., 50 (1959), 597-605.
[1999Ohn] I.Ohnuma, X.J.Liu, H.Ohtani, and K.Ishida, J. Electron. Mater., 28 (1999), 1164-1171.
[2000Ohn] I.Ohnuma, M.Miyashita, K.Anzai, X.J.Liu, H.Ohtani, R.Kainuma, and K.Ishida, J. Electron. Mater., 29 (2000), 1137-1144.
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13. MDT Copper
Thermodynamic database for multi-component
Cu-rich alloys
Materials Design Technology Co.,Ltd.
2-5 Odenmacho, Nihonbashi, Chuo-ku
Tokyo 103-0011 JAPAN
Copyright © Materials Design Technology Co.,Ltd.
Cu
Al B
Bi
C
Cr
Fe
Mn
Ni P Pb
S
Sb
Se
Si
Sn
Ti
Zn
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13.1 Components
Total of 18 components are included in the database as listed here:
Major alloy elements: Cr, Cu, Fe, Ni, Pb, Si, Sn, Zn
Minor alloy elements: Al, B, Bi, C, Mn, P, S, Sb, Se and Ti
13.2 Suggested Composition Range
The suggested composition range for each element is listed in Table 13.1. It
should be noted that this given composition range is rather conservative. It
is derived from the chemistries of the multicomponent commercial alloys
that have been used to validate the current database. In the subsystems,
many of these elements can be applied to a much wider composition range.
In fact, some subsystems are valid in the entire composition range as given
in section 13.4.
Table 13.1: Suggested composition range
Elements Composition Range (wt.%)
Cu 50 ~ 100
Al, Mn 0 ~ 3
Cr, Fe 0 ~ 10
Ni 0 ~ 35
Bi, P, Se 0 ~ 2
Pb, Sb, Si 0 ~ 5
Sn 0 ~ 14
Zn 0 ~ 45
B, C, S, Ti 0 ~ 0.5
13.3 Phases
Total of 260 phases are included in the database and a few key phases are
listed in Table 13.2. Information on all the other phases may be displayed
through TDB viewer of Pandat and can be found at www.computherm.com.
Table 13.2: Phase name and related information
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Name Lattice Size Constituent
Al2Cu (0.667)(0.333) (Al)(Al,Cu)
AlCu_Delta (0.4)(0.6) (Al)(Cu)
AlCu_Eps1 (0.4)(0.6) (Al,Cu)(Al,Cu)
AlCu_Eps2 (0.5)(0.5) (Al,Cu)(Cu)
AlCu_Eta (0.5)(0.5) (Al,Cu)(Cu)
AlCu_Zeta (0.45)(0.55) (Al)(Cu)
Bcc (1)(3) (Al,B,Bi,Cr,Cu,Fe,Mn,Ni,P,Pb,Si,Sn,Ti,Zn)(C,Va)
Cu3Se2 (3)(2) (Cu)(Se)
Cu3Ti2 (0.6)(0.4) (Cu)(Ti)
Cu41Sn11_LEE (0.788)(0.212) (Cu)(Sn)
Cu4Ti (0.8)(0.2) (Cu,Ti)(Cu,Ti)
Cu4Ti3 (0.571)(0.429) (Cu)(Ti)
Cu56Si11 (0.835821)(0.164179) (Cu,Zn)(Si)
CuInSn_Eta (0.545)(0.122)(0.333) (Cu)(Cu,Sn)(Sn)
Fcc (1)(1) (Al,B,Bi,Cr,Cu,Fe,Mn,Ni,P,Pb,Si,Sn,Ti,Zn)(C,Va)
Gammabrass (1) (Al,Cu,Fe,Ni,Si,Zn)
Hcp (1)(0.5) (Al,B,Bi,Cr,Cu,Fe,Mn,Ni,Pb,Si,Sn,Ti,Zn) (C,Va)
Laves_C15 (2)(1) (Cr,Cu,Fe,Ni,Ti)(Cr,Cu,Fe,Ni,Ti)
Laves_C36 (2)(1) (Cu,Ni,Ti)(Cu,Ni,Ti)
Liquid (1) (Al,B,Bi,Bi2Se3,C,Cr,CrSe,Cu,Cu2Se,Fe,FeSe,Mn,Ni,P,Pb,Se,MnSe,PbSe,Si,Sn,SeNi,SeSn,Se2Si,SeZn,Ti,Zn)
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13.4 Key Elements and Subsystems
Key elements of the system are listed as: Cu-Cr-Fe-Ni-Pb-Si-Sn-Zn. The
modeling status for the constituent binaries and ternaries of these key
elements are given in Tables 13.3-13.4. The color represents the following
meaning:
: Full description
: Full description for major phases
: Extrapolation
Table 13.3: Key Binary Systems for the MDT Cu Database
Cr Cu Fe Ni Pb Si Sn Zn
Al Al-Cr Al-Cu Al-Fe Al-Ni Al-Pb Al-Si Al-Sn Al-Zn
Cr
Cr-Cu Cr-Fe Cr-Ni Cr-Pb Cr-Si Cr-Sn Cr-Zn
Cu
Cu-Fe Cu-Ni Cu-Pb Cu-Si Cu-Sn Cu-Zn
Fe
Fe-Ni Fe-Pb Fe-Si Fe-Sn Fe-Zn
Ni Ni-Pb Ni-Si Ni-Sn Ni-Zn
Pb Pb-Si Pb-Sn Pb-Zn
Si Si-Sn Si-Zn
Sn Sn-Zn
Table 13.4: Ternary Systems for the Key Cu-Cr-Fe-Ni-Sn-Zn Subset
Fe Ni Sn Zn
Cu-Cr Cu-Cr-Fe Cu-Cr-Ni Cu-Cr-Sn Cu-Cr-Zn
Cu-Fe Cu-Fe-Ni Cu-Fe-Sn Cu-Fe-Zn
Cu-Ni Cu-Ni-Sn Cu-Ni-Zn
Cu-Sn Cu-Sn-Zn
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13.5 Database Validation
Figure 13.1: Calculated isothermal section diagrams of the Fe-Cu-Cr system at (a) 1273K,
(b) 1373K, and (c) 1573K with the experimental data [1997Oht, 2002Wan]
mas
s% C
r
mass% Cu
0.0
17.3
34.6
52.0
69.3
86.6
0 20 40 60 80 1000 20 40 60 80 1000
20
40
60
80
100
mass% Cu
mass
% C
r
FE
CR
CU
FCC_A1+Liq
BCC_A2+Liq
mas
s% C
r
mass% Cu
0.0
17.3
34.6
52.0
69.3
86.6
0 20 40 60 80 1000 20 40 60 80 1000
20
40
60
80
100
mass% Cu
mass
% C
r
FE
CR
CU
FCC_A1+Liq
BCC_A2+Liq
mas
s% C
r
mass% Cu
0.0
17.3
34.6
52.0
69.3
86.6
0 20 40 60 80 1000 20 40 60 80 1000
20
40
60
80
100
mass% Cu
mass
% C
r
FE
CR
CU
FCC_A1+FCC_A1
BCC_A2+FCC_A1
(a) 1273K
(b) 1373K
(c) 1573K
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Figure 13.2: Calculated isothermal section diagrams of the Fe-Cu-Si system at (a) 1173K,
(b) 1573K, and (c) 1723K with the experimental data [1997Oht, 1999Him, 2002Wan]
mas
s% C
r
mass% Cu
0.0
17.3
34.6
52.0
69.3
86.6
0 20 40 60 80 1000 20 40 60 80 1000
20
40
60
80
100
mass% Cu
mass
% C
r
FE
SI
CU
Liq
Liq1Liq2
Liq1+Liq2
BCC
FCC
(c) 1723K
mas
s% S
i
mass% Cu
0.0
17.3
34.6
52.0
69.3
86.6
0 20 40 60 80 1000 20 40 60 80 1000
20
40
60
80
100
mass% Cu
mass
% S
i
FE
SI
CU
(Si)+Liq
Liq2
Liq1
FCC_A1
BCC_A2BCC_A2+LIQUID
Liq1+Liq2
FeSi+Liq2
FeSi+Liq1+Liq2
(b) 1573K
mas
s% S
i
mass% Cu
0.0
17.3
34.6
52.0
69.3
86.6
0 20 40 60 80 1000 20 40 60 80 1000
20
40
60
80
100
mass% Cu
mass
% S
i
FE
SI
CU
FeSi2+(Si)+Liq
BCC_A2+FCC_A1
FeSi2+FeSi+Liq
FeSi+Liq
Fe5Si3+FeSi+FCC_A1Fe5Si3+BCC_A2+FCC_A1
(a) 1173K
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13.6 References
[1997Oht] H.Ohtani, H.Suda, K.Ishida, ISIJ International, 37 (1997), 207-
216.
[1998Kai] R.Kainuma, N.Satoh, X.J.Liu, I.Ohnuma, K.Ishida, J. Alloys Compounds, 266 (1998), 191-200. (Cu-Al-Mn)
[1998Wan] C.P.Wang, X.J.Liu, I.Ohnuma, R.Kainuma, S.M.Hao, and K.Ishida, Z. Metallkunde, 98 (1998), 828-835. ( Cu-Al-Fe)
[1999Him] M.Hino, T.Nagasaka, and T.Washizu, J. Phase Equilibria, 20 (1999), 179-186.
[2000Wan] C.P.Wang, X.J.Liu, I.Ohnuma, R.Kainuma, K.Ishida, CALPHAD, 24 (2000), 149-167.
[2002Wan] C.P.Wang, X.J.Liu, I.Ohnuma, R.Kainuma, K.Ishida, J. Phase Equilibria, 23 (2002), 236-245.
[2004Wan] C.P.Wang, X.J.Liu, I.Ohnuma, R.Kainuma, K.Ishida, J. Phase Equilibria, 25 (2004), 320-328.
[2005Jia] M.Jiang, C.P.Wang, X.J.Liu, I.Ohnuma, R.Kainuma,
G.P.Vassilev, K.Ishida, J. Physics Chem. of Solids, 66 (2005), 246-250. (Cu-Ni-Zn)