ProCAST

Thermodynamic Database
Release Notes

SUMMARY
Release Notes 2008 ........................................................................................ 3
Improvement made in the new release Ni-Database, PanNi7..................................... 4
Improvement made in the new release Fe-Database, PanFe7................................... 11

Release Notes 2007 ...................................................................................... 12

Improvement made in the new release Fe-Database, PanFe6_c............................... 13

Release Notes 2006 ...................................................................................... 16

Improvement made in the new release Ni-Database, PanNi6................................... 17
Improvement made in the new release Ti-Database, PanTi6 ................................... 18
Improvement made in the new release Mg-Database, PanMg6 ............................... 21

Thermodynamic Database
Release Notes 2008 for:
Nickel based alloys: PanNi7
Fe Based alloys: PanFe7

Improvement made in the new release Ni-Database, PanNi7:

Zr

Al

Ti

C
Co

Ta

Cr

Ni

Si

Fe

Ru

Hf

Re

Ir
Pt

Nb

Mo

Three new elements: Pt, Ru and Ir are added to PanNi7, with thermodynamic
descriptions developed for some key binaries and ternaries as listed in Table 1.
Table 1: Thermodynamic descriptions for key binaries and ternaries
Pt
Ru
Ir
Ni
Ni-Pt
Ni-Ru
Ni-Ir
Al
Al-Pt
Al-Ru
Al-Ir
Cr
Cr-Pt
Cr-Ru
Ni-Al
Ni-Al-Pt
Ni-Al-Ru
Ni-Al-Ir
Ni-Cr
Ni-Cr-Pt
Ni-Cr_Ru
Al-Cr
Al-Cr-Pt
Al-Cr-Ru
Full Description
Binary Extrapolation

1. Thermodynamic description for the Ni-Al-Cr-Pt system is developed and

incorporated into the PanNi7 database. Some calculated results are shown below:
2100

Liquid
1800

33Kur
33Kur
44Esc
78Stc
53Ori

-(Ni,Pt)

1200

900

600

NiPt

Ni3Pt

Temperature(K)

1500

300
0.0

0.2

0.4

0.6

0.8

1.0

Mole-fraction Pt

Ni

Pt

Figure 1: Comparison between calculated Ni-Pt binary phase diagram and

experimentally determined phase boundary
2100

Liquid

64Huc
70Dar
78Sch

1800

AlPt3

AlPt

900

Al3Pt5

1200

Al3Pt2

Temperature(K)

-(Pt)
'-

1500

300
0.0

Al

0.2

Al2Pt

Al21Pt8

Al21Pt5

600

0.4

0.6

Mole-fraction Pt

0.8

1.0

Pt

Figure 2: Comparison between calculated Al-Pt binary phase diagram and

experimentally determined phase boundary

2400
single phase (73Wat)
two phase (73Wat)
phase boundary (73Wat)
order transition (68Kus)

Liquid

Temperature(K)

2000

(Cr)

1600

1200

L12

L12

A15
800
0.0

0.2

0.4

Cr

0.6

0.8

1.0

Pt

Mol. Fracn. Pt

Figure 3: Comparison between calculated Cr-Pt binary phase diagram and

experimentally determined phase boundary

0.0Al

T = 1423K

05Hay
Liquid

Mo
l. F
rac

n.
N

0.2

0.4

0.6

1.0
0.0

Ni

'

'

0.8

0.2

0.4

0.6

Mol. Fracn. Pt

0.8

1.0

Pt

Figure 4: Comparison between calculated Ni-Al-Pt isothermal section and

experimentally determined tie lines

1E-3

Activity of Al

Ni-15Al-5Pt
(
Ni-15Al-5Pt-5Cr (
Ni-15Al-5Pt-10Cr (

06Cop
06Cop
06Cop

PanNi7)
PanNi7)
PanNi7)

1E-4

1E-5

0.00055

0.00060

0.00065

0.00070

1/T

Figure 5: Comparison between the calculated and experimentally determined activity of

Al in the Ni-Al-Pt and Ni-Al-Cr-Pt systems.

Activity of Ni

Ni-15Al-5Pt
(
Ni-15Al-5Pt-5Cr (
Ni-15Al-5Pt-10Cr (

0.1
0.00055

06Cop
06Cop
06Cop

0.00060

PanNi7)
PanNi7)
Panni7)

0.00065

0.00070

1/T

Figure 6: Comparison between the calculated and experimentally determined activity of

Ni in the Ni-Al-Pt and Ni-Al-Cr-Pt systems.

2. Thermodynamic description for the Ni-Al-Cr-Ru system is developed and

incorporated into the PanNi7 database. Some calculated results are shown below:
3000

This work
88Anl

AlRu

HCP

Liquid

2000

Al3Ru2

Temperature(K)

2500

1500

0.0

0.1

0.2

Al2Ru

500

Al13Ru4

FCC

Al6Ru

1000

0.3

0.4

0.5

0.6

0.7

0.8

X(Ru)

Al

0.9

1.0

Ru

Figure 7: Comparison between calculated Al-Ru binary phase diagram and

experimentally determined phase boundary
2500

This work
[61Sav]
[64Shu]

Temperature ( C)

2000

Liquid

1610
1580

1500

bcc

hcp

1001
Cr3Ru

1000

800
749

500

0.0

Cr

0.2

0.4

0.6

Mole Fraction of Ru

0.8

1.0

Ru

Figure 8: Comparison between calculated Cr-Ru binary phase diagram and

experimentally determined phase boundary

2400

This Work
64Kor
64Kor X-ray
61Rau
61Rau X-ray

2200

Temperature( C)

2000

Liquid

1800
1600

hcp

1554

1400

fcc

1200
1000
800
600
400
0.0

0.1

0.2

Ni

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

Ru

Mole Fraction of Ru

Figure 9: Comparison between calculated Ni-Ru binary phase diagram and

experimentally determined phase boundary
0.0

Al
86Cha

T = 1523K

0.4

Mo

le

Fra

ctio

nN
i

0.2

0.8

0.6

'

1.0
0.0

Ni

0.2

0.4

0.6

Mole Fraction Ru

0.8

1.0

Ru

Figure 10: Comparison between calculated Ni-Al-Ru isothermal section and

experimentally determined tie lines

3. Thermodynamic description for the Ni-Al-Ir system is developed and

incorporated into the PanNi7 database. Some calculated results are shown below:
3000
3000
Axler et al., EPMA
Axler et al., Optical Pyrometry

(Ir)

2000
2000

B2
Al3Ir

Temperature (K)

2500
2500

1500
1500

Al13Ir4

0.0
0

Al

0.1
0.1

0.2
0.2

Al2.7 Ir

Al45Ir13

(Al)
500
500

Al9Ir2

1000
1000

0.3
0.3

0.4
0.4

0.5
0.5

0.6
0.6

Mol. Fracn. Ir

0.7
0.7

0.8
0.8

0.9
0.9

1.0
1

Ir

Figure 11: Comparison between calculated Al-Ir binary phase diagram and
experimentally determined phase boundary

Figure 12: Comparison between calculated Ni-Al-Ir isothermal section and

experimentally determined tie lines

10

Improvement made in the new release Fe-Database, PanFe7:

Thermodynamic description for the Fe-S is improved.

11

Thermodynamic Database
Release Notes 2007 for:
Fe Based alloys: PanFe6_c

12

Improvement made in the new release Fe-Database, PanFe6_c:

1. The thermodynamic description of the Fe-S binary system is improved. In PanFe6,
the model parameters for the liquid phase and the MeS phase in the Fe-S binary are
not consistent. This will cause problems in the multi-component system. These
parameters are re-optimized for this reason.
2. Thermodynamic description for the Fe-Si-Sn is developed and implemented into
the Fe-database. Some customers are interested in Fe alloys with small amount of Sn.
Due to the time limit and alloy chemistry, the key ternary Fe-Si-Sn is the focus of this
improvement. Some calculated results are shown in figures 1-4. Since this an
intermediate release, this new version is named as PanFe6_c.
1600
1600

1134

800
800

Fe5Sn3

895

768

609

600
600

807
761

Fe3Sn2

512

400
400

FeSn2

FeSn

T[C]
T[C]

1000
1000

BCC_A2

1200
1200

FCC_A1

1400
1400

200
200
00

FE

10
10

20
20

30
30

40
40

50
50

60
60

70
70

80
80

w%(SN)
w%(SN)

Figure 1: Fe-Sn Binary Phase Diagram

13

232

90
90

100
100

SN

SN
1

0.9

BCT

0.8

0.7

FeSn2

0.6

N)

0.5

x(S

FeSn

0.4

0.3

0.2

0.2
Bcc+FeSn

0
0.0
0.0
0

FE

Bcc

0.2
0.2

Bcc+FeSn
+FeSi

0.4
0.4

FeSi

0.6
0.6

FeSi2_L

0.8
0.8

Diamond

1.0
1

x(SI) x(SI)

SI

Figure 2: Isothermal Section of Fe-Si-Sn at 25oC. (a) Calculated. (b) Assessed

According to Experimental Measurements.

1500
L

L1+L2

1200

L1+L2+FeSi
L1+L2+Bcc

L2+Fe2Si+FeSi

900

L2+FeSi
+Fe5Si3

L2+Bcc
+Fe5Si3

600

L2+FeSi+Bcc

300

FeSi+FeSn+Bcc

0
0.0

L2+Bcc

L+FeSn+Bcc

Bcc+FeSn

0.1

0.2

0.3

Wsn

Figure 3: Isopleth Parallel to Si-Sn with 70 wt% Fe

14

1600
L

L1+L2

1400
L1
+Bcc

1200

L1+L2+Bcc
Bcc

L1+L2
+FeSi
L2+Fe2Si
+FeSi

L2+FeSi
+FeSi2_H

L2+Bcc
L2
+FeSi
+Fe5Si3

1000
L2+Bcc
+Fe5Si3

800
L2+FeSi
+Bcc

600

400

200
0.00
Fe

FeSi
+FeSn
+Bcc

Bcc+FeSn

0.05

L2+FeSi
+FeSi2_L

0.10

0.15
Wsi

0.20

0.25

0.30

0.35
35Si65Sn

Figure 4: Isopleth From Pure Fe Along the Fix Ratio of Si/Sn=35/65 (wt%)

15

Thermodynamic Database
Release Notes 2006 for:
Ni based alloys: PanNickel6
Titanium Alloys: PanTitanium6
Magnesium Alloys: PanMagnesium6

16

Improvement made in the new release Ni-Database, PanNi6:

1. Thermodynamic description for the phase is developed in PanNi6. This is
based on the work of M. K. Miller and S. S. Babu Atomic Level Characterization
of Precipitation in Alloy 718 published on <<Superalloys 718, 625, 706 and
Various Derivatives>> (Edited by E. A. Loria, 2001) and other available
experimental data. Since is a metastable phase and will transfer to stable
phase after long time exposure at high temperature, must be suspended to reveal
phase during thermodynamic calculation. However, this is not the case for
kinetic simulation in which their stabilities are determined by the kinetic
parameters and heat treatment conditions in addition to the thermodynamic
stability. Introduce of phase enable the simulation of 718 alloys. Fractions of
phases as function of temperature for one Ni718 alloy is shown in Figure 1.
1.01
0.9
0.9
0.8
0.8

f()
f(')
f('')
f()
(exp)
''(exp)
'(exp)
(exp)

Phase Fractions

0.7
0.7
0.6
0.6
0.5
0.5
0.4
0.4
0.3
0.3
0.2
0.2
0.1
0.1

0.00
600
600

700
700

800
900
800
900
Temperatur e [ oC]

1000
1000

1100
1100

Figure 1: Fraction of phase as a function of temperature for nickel alloy 718

2. Many ternary systems, such as Ni-Al-Co, Ni-Co-Cr, Ni-Al-Ta, Ni-Al-W, Ni-CoRe, and Ni-Co-Ta, are modified so that the properties, such as densities, liquidus,
solidus, and solvus can be reasonably predicted.
3. Thermodynamic description of phase is modified based on the available
experimental data. The phase, originated from Ni3Ti, can be described as
Ni3(Al, Nb, Ti, ) which is essentially the same as those of the , , and but
with different levels of Al, Nb and Ti. The relative stability of these phases is
therefore determined by the alloy composition and kinetic parameters.

17

Improvement made in the new release Ti-Database, PanTi6:

1. Ternary systems, such as Ti-Al-V, Ti-Al-Mo, Ti-Al-Sn, Ti-Al-Cr, Ti-Al-Nb, TiCr-Nb, Ti-Al-O, and so on are modified to better describe the commercial
titanium alloys. The modified database is thoroughly tested by commercial
titanium alloys, such as Ti64, Ti6242, Ti6246, Ti17, and so on. As an example,
the calculated fraction of phase as a function of temperature is compared with
the experimental data for one Ti6242 alloy as shown in Figure 2.
1.0
[2005Sem]

Volume Fraction Beta

0.8

Calculated

0.6

0.4

0.2

0.0
1300

1400

1500

1600

1700

1800

1900

Temperature (F)

Figure 2: Fraction of phase as a function of temperature for Ti6242,

experimental data is from L. Semiatin [2005Sem] (private communication)
Figure 3 and 4 show the comparison between calculated and experimental
determined phase composition for the same Ti6242 alloy, very good agreement
are obtained.
2. Thermodynamic description for the Ti-Si-Zr system is developed with the ternary
S2 phase included. Calculated isotherm and isopleth are compared with
experimental data as shown in Figures 5 and 6.

18

25.0
Al Alpha
Al Beta
Mo Alpha

Compositions (wt %)

20.0

Mo Beta
Pandat A l B eta
Pandat M o Beta
Pandat A l A lpha

15.0

Pandat M o Alpha

Mo

10.0
Al
5.0

0.0
1300

Al
Mo
1400

1500

1600

1700

1800

1900

Tem perature (F)

Figure 3: Comparison between calculated and experimental determined phase

composition (Al and Mo) for the same Ti6242 alloy as in Figure 2.
95.0

Compositions (wt %)

90.0

Ti Alpha
Ti Beta
Pandat Ti Alpha
Pandat Ti Beta

Ti
85.0

80.0

Ti
75.0

70.0
1300

1400

1500

1600

1700

1800

1900

Temperature (F)

Figure 4: Comparison between calculated and experimental determined phase

composition (Ti) for the same Ti6242 alloy as in Figure 2.

19

Si

0.9

Calculate
Outlined by

0.7

0.5

0.3

0.2

0.0

0.0
Ti

0.2

0.4

0.6

1.0
Z

0.8

Figure 5: Comparison between calculated and experimental determined

isothermal section of the Ti-Si-Zr system at 1200oC
1800

Cal
Exp
1600

1400

1200

1000

800

600

0.1
0.2
50Ti0.3
80Ti
X(Zr)
30Zr
0Zr
20Si
20Si
Figure 6: Comparison between calculated and experimental determined isopleth
section of the Ti-Si-Zr system.
0.0

20

Improvement made in the new release Mg-Database, PanMg6:

17 Components:
Si, Sr, Y, Zn, Zr
285 Phases

Ag, Al, Ca, Ce, Cu, Fe, Gd, Li, Mg, Mn, Nd, Sc,

Simplified Composition Limits:

> 75 wt.%:
Mg
< 10 wt.%:
Al, Ca, Li, Mn, Si, Zn, but not in combinations Ca+Mn,
Ca+Zn, Mn+Si or Si+Zn
< 1 wt.%:
Ag, Ce, Gd, Nd, Sc, Sr, Y, Zr, Fe, Cu
Many element combinations can be used well beyond these limits or even in the
entire composition range.
Details are given below.
Composition Limits for Advanced Users:
1. Binary Mg-X:
0 - 100 wt.%, X = all components
2. Binary X1-X2:
see Table 1: Binary systems
3. Ternary Mg-X1-X2
see Table 2: Ternary and multicomponent systems Mg-X1X2-X3
4. Multicomponent systems see Table 2: Ternary and multicomponent systems Mg-X1X2-X3
Table 1: Binary systems
Ag
Ag
Al
Ca
Ce
Cu
Fe
Gd
Li
Mg
Mn
Nd
Sc
Si
Sr
Y
Zn
Zr

A
!
A
A
0
!
0
B
0
C
!
A
!
C
A
C

Al
95Lim

Ca
00RSF

A
A
A
CC
A
A
A
B
B
A
A
A
A
A
A

C
A
B
C
A
B
B
C
D
A
B
C
B
?

Ce
02Yin
98Cac
99RSF
A
!
0
D
C
C
B
C
C
?
0
B
C

Cu
97Lim
91Sau
96Ris
96Zhu

Fe

Gd

Li

91Sei
94Ang

00RSF
99RSF

89Sau
00RSF
00RSF
91Sau

93Ans
A
?
CC
A
B
A
C
A
A
A
A
A

00Zin
C
0
B
A
B
!
B
0
!
A
B

00RSF
B
C
B
0
C
!
?
C
!
0

A
D
0
D
B
!
C
C
?

Mg
97Lim
98Lia
95Aga
94Cac
91Cou
91Tib
99Cac
90Sau
B
C
A
B
B
B
B
C

21

Mn
04RSF
03RSF
99RSF
03Mie
91Hua
00RSF
97RSF
04RSF
C
A
CC
0
A
C
B

Nd
01RSF
03Cac
03RSF
03Cac
96Zhu
93Hen

Sc
99Gro
00RSF
99RSF
01RSF

Si
88Che
92Luk
02RSF
03RSF
91Jac
91Lac

01RSF
00RSF

00RSF
97RSF
98Pis1
98Pis2

95Bra
01Zha
91Tib

?
!
0
C
!
0

!
0
C
!
0

!
CC
CC
B

Sr
04Zho
03Zho

Y
01RSF
95Gro
00RSF

96Ris

97Jan

00Li

0
B
?

00RSF
01RSF
01Luk
00RSF
01RSF
00RSF
92Luk

Zn
98Gom
93Mey
01Bru
03Pis
93Kow
00Reu

Zr
01RSF
01Wan

00RSF
92Luk
01Mie

91Sau
91Ham
97Gro

93Jac
03Zho

94Gue

03RSF
93Zhe
01Jia

97Gro
!
C

Modeling status
Complete binary
modeling,
Reliable description

Rating of modeling quality

A = excellent fitting to sufficient experimental data (enthalpies
of formation, enthalpies of mixing, phase diagram data,
solubilities)
B = satisfactory fitting or/and less experimental data (cannot be
improved based on present experimental data)
Complete binary
C = quick + dirty (could be improved with more modeling effort
modeling,
on existing data)
Less reliable
D = dirty (unreliable or missing experimental data estimation
description
only)
CC = from Database (cost, ), no publication available
No binary modeling,
0 = noncritical system (no stable binary phases)
Produces
extrapolation of
very crude (ideal solution) binary system
terminal solutions only ? = No information available (no phase diagram, no known
compounds)
! = critical system (known high melting compounds, )
Danger: do not use for binary calculations, compounds will not
appear

Table 2: Ternary and multicomponent systems Mg-X1-X2-X3

Complete
Assessme Extrapolation not checked
Extrapolat
assessment nt checked - Element combination is
ion not
for Mgnot critical
checked
corner
a)

Suggested
0 - 100
< 20
composition wt.%
wt.%
limit for
(X1+X2)
Ternary systems Mg-X1-X2
-Al-Ca
-Ag-Al
Mg +
-Al-Ce
-Ag-Ce
-Al-Cu
-Ag-Cu
-Al-Gd
-Ag-Nd
-Al-Li
-Ag-Y
-Al-Mn
-Ag-Zr
-Al-Sc
-Al-Y
-Al-Si
-Ca-Ce

- critical
combinati
on
< 1 wt.%

< 5 wt.%

-Ag-Fe
-Ag-Li
-Ag-Mn
-Ca-Cu
-Ca-Fe
-Ca-Gd
-Ca-Mn

-Cu-Fe
-Cu-Gd
-Cu-Mn
-Cu-Nd
-Cu-Sc
-Cu-Zr
-Fe-Gd

-Ca-Nd -Fe-Li
22

-Li-Nd
-Li-Sc
-Li-Y
-Li-Zr
-Mn-Nd
-Mn-Si
-Mn-Sr

-Ag-Ca
-Ag-Gd
-Ag-Sc
-Ag-Sr
-Ce-Fe
-Ce-Zn
-Ce-Zr

-Mn-Zn

-Fe-Sc

-Al-Zn
-Gd-Mn
-Ca-Li
-Gd-Y
-Ca-Si
-Li-Zn
-Cu-Li
-Mn-Y
-Cu-Si
-Nd-Y
-Cu-Y
-Sc-Y
-Cu-Zn
-Gd-Li
-Li-Si
-Mn-Sc
-Mn-Zr
-Y-Zr
Multicomponent systems Mg-X1-X2-X3
-Al-Ca-Li -Al-Ca-Ce
Mg +
-Al-Ca-Si -Al-Gd-Li
-Al-Cu-Zn -Mn-Y-Zr
-Al-Li-Si
-Ce-Mn-Sc
-Gd-MnSc
-Mn-Sc-Y
Non Mg systems
Al-Ca-Fe
Ag-Al-Cu
Al-Ca-Si
Al-Ca-Ce
Al-Ce-Nd Al-Ca-Li
Al-Ce-Si
Al-Ce-Gd
Al-Cu-Li
Al-Ce-Y
Al-Cu-Si
Al-Cu-Mn
Al-Cu-Zn Al-Cu-Nd
Al-Fe-Mn Al-Gd-Nd
Al-Fe-Si
Al-Gd-Y
Al-Li-Si
Al-Li-Mn
Al-Mn-Si
Al-Mn-Sc
Al-Si-Zn
Al-Nd-Y
Ca-Fe-Si
Al-Si-Y
Ca-Li-Si
Ca-Sr-Zn
Cu-Fe-Si
Fe-Mn-Si

-Ca-Sc
-Ca-Sr
-Ca-Y
-Ca-Zn
-Ca-Zr
-Ce-Cu
-Ce-Gd
-Ce-Mn
-Ce-Sc
-Ce-Sr
-Ce-Si
-Ce-Y

23

-Fe-Mn
-Fe-Nd
-Fe-Si
-Fe-Sr
-Fe-Zn
-Fe-Zr
-Gd-Mn
-Gd-Nd
-Gd-Sc
-Gd-Sr
-Gd-Zr
-Li-Mn

-Mn-Zr
-Nd-Sc
-Nd-Sr
-Nd-Zr
-Sc-Sr
-Sc-Zr
-Si-Y
-Si-Zn
-Si-Zr
-Sr-Y
-Sr-Zn
-Sr-Zr

-Fe-Y
-Gd-Si
-Gd-Zn
-Li-Sr
-Nd-Si
-Nd-Zn
-Sc-Si
-Sc-Zn
-Si-Sr
-Sr-Zn
-Y-Zn
-Zn-Zr

a)

Combination is critical either because

- Critical binary system(s) involved, e.g. Ag-Ca
- Ternary extrapolation does not take known ternary solubilities (or phases) into
account, even though all binary systems are assessed, e.g. Mg-Ce-Zn

Note:
A simple fixed composition limit ( % of additive elements to Mg) is not adequate
for two reasons:
1.
Modeling of binary and ternary systems was generally performed for full
composition range. That is, the Mg-database may be used for many other
systems as well.
2.
Even a small (a few %) joint addition of elements X and Y might in worst
case form a stable XY precipitate in Mg-matrix. For 16 components we
have 120 binary systems and the combination of X and Y must be
checked. All binary Mg-X systems are fully modeled.
Table 3: Notes to Validity limits
Determination of safety
Potential risks
level for system
Mg-X1-X2-X3
1. Very safe System is listed in Table 2,
green code
none
assessed at least for main
components.
Implies assessment of all
binaries.
2. Safe
All binary systems (X1-X2,
Unknown stable
X1-X3, X2-X3) are
ternary phases or
assessed, see green or
solutions might be
yellow code in Table 1
overlooked.

Safety level

Recommended
composition limits
none
(proximity to
assessed ternaries is
most safe)
none
(proximity to
assessed binaries is
most safe)

(Often for Al + RE)

3.
Reasonably
safe
4. Partially
unsafe

Some binary systems (X1X2) are not assessed but

uncritical, see "0" in Table
1

Same as level 2 plus

(maybe)
binary XY phases
overlooked at high
joint composition
Some binary systems (X-Y) Same as level 3 plus
are not assessed and
binary XY phases
critical, see "!" in Table 1 overlooked, possibly
even at low joint
composition

24

> 75 wt.% Mg
and (X1+X2) < 20
wt.%
> 75 wt.% Mg
and (X1+X2) < 1
wt.%