Computherm Release Notes 2008

1

ProCAST

Thermodynamic Database

Release Notes

2

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

3


Release Notes 2008 for:

Nickel based alloys: PanNi7

Fe Based alloys: PanFe7

4

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

Ni Ni

AlAl

Hf Hf

Cr Cr

C C B B

Fe Fe

Co Co

Ir Ir MoMoN N NbNb

Pt Pt Re Re

Ru Ru

Si Si

Ta Ta

Ti Ti

ZrZrW W

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

5

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

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

0.0 0.2 0.4 0.6 0.8 1.0300

600

900

1200

1500

1800

2100

Ni 3P

t

NiP

t

-(Ni,Pt)

PtNi

33Kur 33Kur 44Esc 78Stc 53Ori

LiquidTe

mpe

ratu

re(K

)

Mole-fraction Pt

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

0.0 0.2 0.4 0.6 0.8 1.0300

600

900

1200

1500

1800

2100

'-AlPt

3

Al 3P

t 5

PtAl

64Huc 70Dar 78Sch

Al 3P

t 2

Al 21

Pt 5

Al 21

Pt 8

Al 2P

t

AlP

t

-(Pt)

Liquid

Tem

pera

ture

(K)

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

experimentally determined phase boundary

6

0.0 0.2 0.4 0.6 0.8 1.0800

1200

1600

2000

2400

L12A15

(Cr)

L12

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

Liquid

PtCr

Tem

pera

ture

(K)

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


0.0 0.2 0.4 0.6 0.8 1.0

0.0

0.2

0.4

0.6

0.8

1.0

Liquid

05Hay

'

T = 1423K

'

Al

Ni Pt

Mol

. Fra

cn. N

i

Mol. Fracn. Pt

Figure 4: Comparison between calculated Ni-Al-Pt isothermal section and experimentally determined tie lines

7

0.00055 0.00060 0.00065 0.00070

1E-5

1E-4

1E-3

Ni-15Al-5Pt ( 06Cop PanNi7)Ni-15Al-5Pt-5Cr ( 06Cop PanNi7)Ni-15Al-5Pt-10Cr ( 06Cop PanNi7)

Act

ivity

of A

l

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.

0.00055 0.00060 0.00065 0.000700.1

1

Ni-15Al-5Pt ( 06Cop PanNi7)Ni-15Al-5Pt-5Cr ( 06Cop PanNi7)Ni-15Al-5Pt-10Cr ( 06Cop Panni7)

Activ

ity o

f Ni

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.

8

2. Thermodynamic description for the Ni-Al-Cr-Ru system is developed and incorporated into the PanNi7 database. Some calculated results are shown below:

0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0500

1000

1500

2000

2500

3000

RuAl

FCC

This work 88Anl

Al 3R

u 2

Al 6R

u

Al 13

Ru 4

Al 2R

u

AlR

u HC

P

LiquidTe

mpe

ratu

re(K

)

X(Ru)

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

0.0 0.2 0.4 0.6 0.8 1.0

500

1000

1500

2000

2500

749

800

1001

1610

1580

This work [61Sav] [64Shu]

Cr 3R

u

hcpbcc

RuCr

Liquid

Tem

pera

ture

(oC

)

Mole Fraction of Ru

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

9

0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0400

600

800

1000

1200

1400

1600

1800

2000

2200

2400

1554

fcc

hcp

Liquid

RuNi

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

Tem

pera

ture

(o C)

Mole Fraction of Ru

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

0.0 0.2 0.4 0.6 0.8 1.0

0.0

0.2

0.4

0.6

0.8

1.0

86ChaT = 1523K

21

'

Al

RuNi

Mol

e Fr

actio

n Ni

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

experimentally determined tie lines

10

3. Thermodynamic description for the Ni-Al-Ir system is developed and incorporated into the PanNi7 database. Some calculated results are shown below:

500

1000

1500

2000

2500

3000

0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0

L

(Ir)

B2

Al2.

7Ir

Al3Ir

Al 45

Ir13

Al 9I

r 2

(Al)

Al13Ir4

Al Ir

Tem

pera

ture

(K)

Mol. Fracn. Ir

Axler et al., EPMAAxler et al., Optical Pyrometry

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1500

1000

1500

2000

2500

3000

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


Figure 12: Comparison between calculated Ni-Al-Ir isothermal section and experimentally determined tie lines

11

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

Thermodynamic description for the Fe-S is improved.

12



Fe Based alloys: PanFe6_c

13

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.

T[C

]

w%(SN)

0

200

400

600

800

1000

1200

1400

1600

0 10 20 30 40 50 60 70 80 90 100

w%(SN)

T[C

]

FE SN

BCC_

A2

FCC_

A1

Fe5S

n3Fe

3Sn2

FeSn

FeSn

2

1134

895

807768 761

609

512

232

0 10 20 30 40 50 60 70 80 90 1000

200

400

600

800

1000

1200

1400

1600

Figure 1: Fe-Sn Binary Phase Diagram

14

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(SN

)

FE

SN

SI

FeSi FeSi2_L Diamond

BCT

FeSn2

FeSn

Bcc

Bcc+FeSnBcc+FeSn+FeSi

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

Wsn

0

300

600

900

1200

1500

0.0 0.1 0.2 0.3

Bcc+FeSnFeSi+FeSn+Bcc

L2+FeSi+Bcc

L2+FeSi+Fe5Si3

L2+Bcc+Fe5Si3

L2+Bcc

L2+Fe2Si+FeSi L1+L2+Bcc

L1+L2LL

L1+L2+FeSi

L+FeSn+Bcc

Wsn

0

300

600

900

1200

1500

0.0 0.1 0.2 0.3


L2+FeSi+Bcc

L2+FeSi+Fe5Si3

L2+Bcc+Fe5Si3

L2+Bcc


L1+L2LL

L1+L2+FeSi

L+FeSn+Bcc


L2+FeSi+Bcc

L2+FeSi+Fe5Si3

L2+Bcc+Fe5Si3

L2+Bcc


L1+L2LL

L1+L2+FeSi

L+FeSn+Bcc

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

15

Wsi

200

400

600

800

1000

1200

1400

1600

0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35


L2+FeSi+Bcc

L2+FeSi+Fe5Si3

L2+Bcc

L2+Fe2Si+FeSi

L1+L2

Bcc

L

L1+L2+FeSi

L1+L2+Bcc

L1+Bcc

L2+Bcc+Fe5Si3

L2+FeSi+FeSi2_H

L2+FeSi+FeSi2_L

Wsi

200

400

600

800

1000

1200

1400

1600

0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35


L2+FeSi+Bcc

L2+FeSi+Fe5Si3

L2+Bcc

L2+Fe2Si+FeSi

L1+L2

Bcc

L

L1+L2+FeSi

L1+L2+Bcc

L1+Bcc

L2+Bcc+Fe5Si3

L2+FeSi+FeSi2_H

L2+FeSi+FeSi2_L

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

Fe 35Si65Sn

16



Ni based alloys: PanNickel6

Titanium Alloys: PanTitanium6

Magnesium Alloys: PanMagnesium6

17

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 (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.

0.0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

600 700 800 900 1000 1100

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

Phas

e Fr

actio

ns

Temperatur e [oC]600 700 800 900 1000 11000

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1

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-Co-

Re, 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.

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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, Ti-

Cr-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.

0.0

0.2

0.4

0.6

0.8

1.0

1300 1400 1500 1600 1700 1800 1900

Temperature (F)

Volu

me

Frac

tion

Bet

a

[2005Sem]Calculated

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.

19

0.0

5.0

10.0

15.0

20.0

25.0

1300 1400 1500 1600 1700 1800 1900Temperature (F)

Com

posi

tions

(wt %

)

Al AlphaAl BetaMo AlphaMo BetaPandat Al BetaPandat Mo BetaPandat Al AlphaPandat Mo Alpha

Al

Mo

Al

Mo

Figure 3: Comparison between calculated and experimental determined phase

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

70.0

75.0

80.0

85.0

90.0

95.0

1300 1400 1500 1600 1700 1800 1900

Temperature (F)

Com

posi

tions

(wt %

)

Ti AlphaTi BetaPandat Ti AlphaPandat Ti Beta

Ti

Ti

Figure 4: Comparison between calculated and experimental determined phase

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

20

Figure 5: Comparison between calculated and experimental determined isothermal section of the Ti-Si-Zr system at 1200oC

Figure 6: Comparison between calculated and experimental determined isopleth section of the Ti-Si-Zr system.

0.0

0.2

0.3

0.5

0.7

0.9

0.0 0.2 0.4 0.6 0.8 1.0

CalculateOutlined by

Ti Z

Si

X(Zr)

600

800

1000

1200

1400

1600

1800

0.0 0.1 0.2 0.3

CalExp

80Ti 0Zr 20Si

50Ti 30Zr 20Si

21

Improvement made in the new release Mg-Database, PanMg6: 17 Components: Ag, Al, Ca, Ce, Cu, Fe, Gd, Li, Mg, Mn, Nd, Sc, Si, Sr, Y, Zn, Zr 285 Phases 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-X1-X2-X3 4. Multicomponent systems see Table 2: Ternary and multicomponent systems Mg-X1-X2-X3

Table 1: Binary systems

Ag Al Ca Ce Cu Fe Gd Li Mg Mn Nd Sc Si Sr Y Zn Zr Ag 95Lim 02Yin 97Lim 97Lim 01RSF 88Che 01RSF 98Gom 01RSF Al A 00RSF 98Cac 91Sau 91Sei 00RSF 89Sau 98Lia 04RSF 03Cac 99Gro 92Luk 04Zho 95Gro 93Mey 01Wan Ca ! A 99RSF 96Ris 94Ang 99RSF 00RSF 95Aga 03RSF 03RSF 00RSF 02RSF 03Zho 00RSF 01Bru Ce A A C 96Zhu 00RSF 94Cac 99RSF 03Cac 99RSF 03RSF 03Pis 03RSF Cu A A A A 93Ans 91Sau 91Cou 03Mie 96Zhu 01RSF 91Jac 96Ris 97Jan 93Kow 93Zhe Fe 0 CC B ! A 00Zin 91Tib 91Hua 93Hen 91Lac 00Reu 01Jia Gd ! A C 0 ? C 00RSF 99Cac 00RSF 00RSF 00RSF Li 0 A A D CC 0 B 90Sau 97RSF 97RSF 95Bra 01RSF 00RSF 91Sau Mg B A B C A B C A 04RSF 01RSF 98Pis1 01Zha 00Li 01Luk 92Luk 91Ham Mn 0 B B C B A B D B 00RSF 98Pis2 91Tib 00RSF 01Mie 97Gro Nd C B C B A B 0 0 C C 01RSF Sc ! A D C C ! C D A A ? 00RSF Si A A A C A B ! B B CC ! ! 92Luk 93Jac 94Gue Sr ! A B ? A 0 ? ! B 0 0 0 ! 03Zho Y C A C 0 A ! C C B A C C CC 0 97Gro Zn A A B B A A ! C B C ! ! CC B ! Zr C A ? C A B 0 ? C B 0 0 B ? C !

22

Modeling status Rating of modeling quality

A = excellent fitting to sufficient experimental data (enthalpies of formation, enthalpies of mixing, phase diagram data, solubilities)

Complete binary modeling, Reliable description

B = satisfactory fitting or/and less experimental data (cannot be improved based on present experimental data) C = quick + dirty (could be improved with more modeling effort on existing data) D = dirty (unreliable or missing experimental data estimation only)

Complete binary modeling, Less reliable description

CC = from Database (cost, ), no publication available 0 = noncritical system (no stable binary phases) Produces very crude (ideal solution) binary system ? = No information available (no phase diagram, no known

compounds)

No binary modeling, extrapolation of terminal solutions only

! = 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

assessment Assessment checked for Mg-corner

Extrapolation not checked - Element combination is not critical

Extrapolation not checked - criticala) combination

Suggested composition limit for (X1+X2)

0 - 100 wt.%

< 20 wt.%

< 5 wt.% < 1 wt.%

Ternary systems Mg-X1-X2 -Al-Ca -Ag-Al -Ag-Fe -Cu-Fe -Li-Nd -Ag-Ca -Al-Ce -Ag-Ce -Ag-Li -Cu-Gd -Li-Sc -Ag-Gd -Al-Cu -Ag-Cu -Ag-Mn -Cu-Mn -Li-Y -Ag-Sc -Al-Gd -Ag-Nd -Ca-Cu -Cu-Nd -Li-Zr -Ag-Sr -Al-Li -Ag-Y -Ca-Fe -Cu-Sc -Mn-Nd -Ce-Fe -Al-Mn -Ag-Zr -Ca-Gd -Cu-Zr -Mn-Si -Ce-Zn -Al-Sc -Al-Y -Ca-Mn -Fe-Gd -Mn-Sr -Ce-Zr

Mg +

-Al-Si -Ca-Ce -Ca-Nd -Fe-Li -Mn-Zn -Fe-Sc

23

-Al-Zn -Gd-Mn -Ca-Sc -Fe-Mn -Mn-Zr -Fe-Y -Ca-Li -Gd-Y -Ca-Sr -Fe-Nd -Nd-Sc -Gd-Si -Ca-Si -Li-Zn -Ca-Y -Fe-Si -Nd-Sr -Gd-Zn -Cu-Li -Mn-Y -Ca-Zn -Fe-Sr -Nd-Zr -Li-Sr -Cu-Si -Nd-Y -Ca-Zr -Fe-Zn -Sc-Sr -Nd-Si -Cu-Y -Sc-Y -Ce-Cu -Fe-Zr -Sc-Zr -Nd-Zn -Cu-Zn -Ce-Gd -Gd-Mn -Si-Y -Sc-Si -Gd-Li -Ce-Mn -Gd-Nd -Si-Zn -Sc-Zn -Li-Si -Ce-Sc -Gd-Sc -Si-Zr -Si-Sr -Mn-Sc -Ce-Sr -Gd-Sr -Sr-Y -Sr-Zn -Mn-Zr -Ce-Si -Gd-Zr -Sr-Zn -Y-Zn

-Y-Zr -Ce-Y -Li-Mn -Sr-Zr -Zn-Zr Multicomponent systems Mg-X1-X2-X3

-Al-Ca-Li -Al-Ca-Ce -Al-Ca-Si -Al-Gd-Li -Al-Cu-Zn -Mn-Y-Zr -Al-Li-Si -Ce-Mn-Sc -Gd-Mn-Sc

Mg +

-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

24

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

Safety level Determination of safety level for system Mg-X1-X2-X3

Potential risks Recommended composition limits

1. Very safe System is listed in Table 2, green code

assessed at least for main components.

Implies assessment of all binaries.

none

none (proximity to

assessed ternaries is most safe)

2. Safe All binary systems (X1-X2, X1-X3, X2-X3) are

assessed, see green or yellow code in Table 1

Unknown stable ternary phases or

solutions might be overlooked.

(Often for Al + RE)

none (proximity to

assessed binaries is most safe)

3. Reasonably

safe

Some binary systems (X1-X2) are not assessed but

uncritical, see "0" in Table 1

Same as level 2 plus (maybe)

binary XY phases overlooked at high joint composition

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

wt.%

4. Partially unsafe

Some binary systems (X-Y) are not assessed and

critical, see "!" in Table 1

Same as level 3 plus binary XY phases

overlooked, possibly even at low joint

composition

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

wt.%

ProCASTThermodynamic DatabaseRelease NotesThermodynamic DatabaseThermodynamic DatabaseThermodynamic DatabaseAg95Lim97Lim

CC

91Ham?Non Mg systems

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