Most recent database updates - RWTH Aachen Universityweb.access.rwth-aachen.de/THERMOCALC/proceedings/... · Phases: γ(A1), γ’ (L12), α(A2), β(B2) and liquid. Compatible with

Thermo-Calc Software

�TCNI6

�TCOX5

�SSUB5

Most recent database updates

Databases

�SSUB5

�TCAL2

�TCMG2

Thermo-Calc SoftwareTCNI6

TCNI5.0TCNI5.0

TCNI5.1TCNI5.1

(2012.03)

TCNI6.0TCNI6.0

(2013.02)

� 25 elements

� 245 binary systems

� 217 ternary systems

� 420 phases

TCNI5.0TCNI5.0

(2011.02)

� Collaboration with industry partners� With industry key experiments input


TCNI6 ≈ TCNI5+O+Ru+Y

61 new binary systems

31 new ternary systems

TCNI6

31 new ternary systems

Al, Ar, B, C, Co, Cr, Fe, H, Hf, Mo, N, Nb,

Ni, O, Pd, Pt, Re, Ru, Si, Ta, Ti, V, W, Y, Zr

Thermo-Calc SoftwareTCNI6

� All possible binary systems and most Ni-containing and many other ternary systems have been assessed to the full range of composition and temperature.

� Much better extrapolation in compositions

� Applicable for both typical and non-typical Ni-based alloys

� Useful for joining applications� Useful for joining applications

� Better TCP descriptions with more complex and phyiscally based models

� Includes molar volumes for all phases.

� Note: Thermo-Calc 3.0 is required for calculations with

TCNI6.

Thermo-Calc SoftwareTCNI6 Validation

Experimental Data (various sources)

- mainly strengthened by γ’’

- γ’+ γ’’ fraction between 15-20%- γ’’ solvus close to 900°C

Experimental Data Superalloys (2007)

- δ solvus close to 1010°C

- δ fraction close to 8% (760°C/500h)

- γ’ solvus close to 950°C

wt.% Ni Cr Fe Co Mo W Al Ti Nb C

718 base 18 18 - 3 - 0.5 1 5.3 0.02

718plus base 18 10 9 2.8 1 1.5 0.7 5.3 0.02

- γ’’ solvus close to 900°C- γ’ fraction close to 15% (760°C/500h)

718 alloy718plus alloy

0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

Mol

e F

ract

ion

of P

hase

s

600 700 800 900 1000 1100

Temperature, Celsius

1

1:T-273.15,NP(FCC_L12#1)2

2:T-273.15,NP(FCC_L12#2)

1

2

1

2

3

3:T-273.15,NP(NI3TA_D0A)

1

2

4

4:T-273.15,NP(FCC_L12#3)

3

0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

Mol

e F

ract

ion

of P

hase

s

600 700 800 900 1000 1100


1

1:T-273.15,NP(BCT_D022#1)

2

2:T-273.15,NP(FCC_L12#1)3 3:T-273.15,NP(FCC_L12#2)

4

4:T-273.15,NP(FCC_L12#3)

2

3

42

3

12

3

4


Experimental Data

Aim of the calculation Test the database on a superalloy with a high Co and Ti content.Study focused on ηηηη phase ⇒ good prediction

TCNI6 Validation

Ni Cr Co Mo W Al Ti

Base 15 26 2.8 1.1 1.9 6

wt.%

Experimental Data Met. Trans. Vol40A, Feb2009 p282

0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

Mol

e F

ract

ion

of P

hase

s

600 700 800 900 1000 1100 1200


1

1:T-273.15,NP(FCC_L12#1)

2

2:T-273.15,NP(FCC_L12#2)

3

3:T-273.15,NP(MU_PHASE)

1

2

34

4:T-273.15,NP(NI3TI_D024)1

2 4

1

4

1

2

3

1

2

36

6:T-273.15,NP(SIGMA)


Aim of the calculation Test the database on a superalloy with a high γ’ fractionStudy focused on TCP Phases ⇒ good prediction

Ni Cr Co Mo Al Ti Hf

Base 11.5 15.5 6.5 4.3 4.3 0.5

wt.%

Experimental Data Superalloys 1992, p467

- µ and σ phases observed (760°C/1000h)

- γ’ solvus close to 1195°C0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

Mol

e F

ract

ion

of P

hase

s

600 700 800 900 1000 1100 1200


1

1:T-273.15,NP(FCC_L12#1)

2

2:T-273.15,NP(FCC_L12#2)

3

3:T-273.15,NP(MU_PHASE)

4

4:T-273.15,NP(SIGMA)

1

2

3

1

2

5

5:T-273.15,NP(LIQUID)

1

2

1

2

34


Molar volumes

• The most important phases for Ni-based alloys are critically assessed

• γ (A1)• γ’ (L12)• α (A2)• β (B2)

TCNI6

• β (B2)• Liquid

• Some of the commonly intermetallic compounds are assessed, such as M23C6, sigma, Mu and Laves phases.

• All intermetallic phases are assigned a molar volume, also those where no experimental information is found, by using a linear combination of parameters.


The temperature dependence of the lattice parameters of Inconel-600 have beenstudied by high temperature X-ray diffraction by Raju et al. At low temperature, the calculation gives beside the disordered fcc also an ordered one.

3.59

3.60

3.61

3.62

La

ttice

par

amet

er,

Å

Raju et al.

Run 1 Run 2 Run 3 Run 4

S. Raju, K. Sivasubramanian, R. Divakar, G. Panneerselvam, A. Banerjee, M. Antony, J. Nucl. Mater. 325 (2004) 18-25

3.54

3.55

3.56

3.57

3.58

3.59

La

ttice

par

amet

er,

Å

200 400 600 800 1000 1200 1400

Temperature, K


Nathal et al. used high temperature X-ray diffraction to determine the γ/γ’ lattice mismatch of Ni-base superalloys.

The aging temperature was 1000°C.

TCNI6 Validation

M. Nathal, R. Mackay, R. Garlick, Mater. Sci. Eng. 75 (1985) 195-205

Ni Mo Ta Al Ti Cr W

70.4 0.6 0.92 12.5 1.83 10.5 3.3

Composition, mole-%

Thermo-Calc SoftwareMOBNI2

� Thermo-Calc Software Ni-alloys mobility database v. 2

� Released March 2011.

� developed in close collaboration with industrial partners

� assessments using available literature data

� approximations necessary for some systems regarding the ordered L12 and B2 phases

Elements:Al-Co-Cr-Fe-Hf-Mo-Nb-Ni-Pd-Pt-Re-Si-Ta-Ti-V-W-Zr

Phases:γ (A1), γ’ (L12), α (A2), β (B2) and liquid.

Compatible with TCNI6

Note:DICTRA ver. 26 and earlier can not treat diffusion of interstitial elements (i.e. B, C and N) when the order-disorder model is applied as is the case for MOBNi2.

Thermo-Calc SoftwareCompatibility

MOBNi2 is compatible with the TCNI6 thermodynamic database.

By compatible we mean:

� Elements are the same.

� Phase names and descriptions are the same.

� Mobility parameters have been optimized using the TCNI6 � Mobility parameters have been optimized using the TCNI6 thermodynamic database. (i.e. the thermodynamic factors required during the optimization of mobility parameters against experimental inter- or intrinsic-diffusion

data were calculated based on the TCNI6 thermodynamics.)

Thermo-Calc SoftwareNi mobilities – MOBNI3

� The MOBNI2 database will be extended, and for this version we have

the following scope:

� Implementation of the interstitial elements (i.e. B, C and N)

� Compatible with TCNI6.

� Adding O, Ru and Y

� Planned to be released before the end of the year


� Multi-component Oxides-related database

TCOX5

Al C Ca Cr Fe Mg

Mn Ni O Si Y Zr

� Multi-component Oxides-related database

� A result of long-term collaboration with academia


Applications

Solid and liquid oxide materialsDevelopment of ceramicsMetallurgical processingMaterials corrosion

TCOX5

Materials corrosionThermal Barrier Coatings (TBC)…


Assessed systems:� All of the O-binary systems for their full range� All pseudo-binary oxide systems� Many pseudo-ternary, some pseudo-quaternary

systems

TCOX5

� Intermetallic compounds are not included� TCOX is compatible with TCFE, TCNI, SSOL etc.


� Included Y2O3 and ZrO2. Many binary and ternary systems have been assessed for TCOX5

� New assessments� Al-Ca-Fe-O, Al-Ca-Mn-O, Al-Fe-Si-O, Ca-Cr-Si-O� Ca-Mn-Si-O, Al-Cr-Mg-O, Fe-Mg-Si-O

� Reassessments� Al-Ca-Ni-O, Al-Cr-O, Al-Ni-O, Ca-Cr-O, Ca-Mn-O, Cr-O� Cr-Mg-O, Cr-Si-O, Mg-Ni-O

Major updates from TCOX4 to TCOX5.1

� Cr-Mg-O, Cr-Si-O, Mg-Ni-O� Added Ca to the SPINEL phase

� (Al+3,Cr+2,Cr+3,Fe+2,Fe+3,Mg+2,Mn+2,Ni+2)1� (Al+3,Ca+2,Cr+3,Fe+2,Fe+3,Mg+2,Mn+2,Mn+3,Mn+4,Ni+2,Va)2� (Cr+2,Fe+2,Mg+2,Mn+2,Va)2� (O-2)4

� New model for the ALPHA_SPINEL phase� (Al+3, Cr+2,Cr+3, Fe+2,Fe+3,Mg+2,Mn+2,Mn+3,Ni+2)1� (Al+3,Cr+3,Fe+2,Fe+3,Mg+2,Mn+2,Mn+3,Ni+2,Va)2� ( Cr+2, Fe+2,Mn+2,Va)2� (O-2)4


� TCOX5.1 contains 86 phases

� Liquid metal and slag phase described using the ionic two-sublattice liquid (I2SL) model

� One advantage with I2SL is that it allows a continuous

TCOX5

� One advantage with I2SL is that it allows a continuous description of a liquid which changes in character with composition (e.g. Me � MeOx)

� Many solid oxides are modeled as solution phases

� Spinel, Mullite, Corundum, Halite, Olivine etc. are modeled within the framework of the CEF

Thermo-Calc SoftwareSSUB5 = SGSUB13SSUB5 = SGSUB13

The SGTE Substance Database is developed and maintained by SGTE


Assessed systems

Ac Ag Al Am Ar As At Au B Ba Be Bi Br C Ca Cd Ce

Cf Cl Cm Co Cr Cs Cu Dy Er Es Eu F Fe Fm Fr Ga GdGe H He Hf Hg Ho I In Ir K Kr La Li Lu Mg Mn MoN Na Nb Nd Ne Ni Np O Os P Pa Pb Pd Pm Po Pr PtPu Ra Rb Re Rh Rn Ru S Sb Sc Se Si Sm Sn Sr Ta TbTc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr D T

Included Elements (99)

Included Phases (3065)

SSUB5

The assessed thermochemical data for each compound or

species consist of:

– The enthalpy of formation at 298.15 K (relative to pure elements);– The entropy at 298.15 K (from third thermodynamic law

integrations or estimations);

– The temperature dependence of the heat capacity at constant pressure from 298.15 K up to the gaseous state.

3064 stoichiometric solid compounds + gas phase (containing 2516 species)


� Tabulations of thermochemical data

� Computations and tabulations of reactions and equilibrium constants

� Computations of solid-gas equilibria in multicomponent systems (with

Applications

SSUB5

� Computations of solid-gas equilibria in multicomponent systems (with

no solid solutions), such as CVD calculations, potential diagram

calculations, high-temperature corrosion calculations, and so forth.


SSUB5 + Other database(s)

Materials design and processing

Thermodynamic calculations for

� high-temperature gaseous corrosion of steels/alloys

Applications

SSUB5

� high-temperature gaseous corrosion of steels/alloys � alloy-slag-gas interactions in metallurgical processes� aqueous corrosion phenomena resulted from alloy-aqueous-gas

interactions � surface treatments� thin-film formations� ... ...

Thermo-Calc SoftwareTCAL2

TCAL1.1TCAL1.1

(2012.04)

TCAL1.2TCAL1.2

(2012.08)

TCAL2.0TCAL2.0

(2013.02)

� 34 elements



� 12 quaternary systems

� 401 phases

TCAL1.0TCAL1.0

(2011.05)

(2012.04)

� Collaboration with academia partners� With key experiments input


AgB

Be

CK

La

Na

BiCr

GeV

Zr

Al

CuFe

LiSn

Zn

Wrought alloys1xxx - 8xxx

Foundry alloys

34-element framework

TCAL2

Ca

Cd

Ce

CoGa

H

Hf

InNi

PbSc

Sr

Ti

Al Li

MgMn

Si

Sn Foundry alloys1xx.x - 9xx.x


A systematical refinement of the Al-Zn-Mg-Cu(-Fe) core system and validation against the 7xxx series alloys

Updates from 1.0 to 1.1

Crucial corrections or

Al-Cu-Fe

Al-Zn-Mg-Cu-Fe

Al-Zn-Mg-CuCrucial corrections or modifications have been made for the subsystems.Al-Cu-

Mg

Al-Cu-Zn

Al-Mg-Zn


Al-Cu-Mg-Zn-based alloys (7xxx)

TCAL2

Al-Cu-Mg-Zn at 460°C & 90 wt.% Al

Al-Cu-Mg-Zn at 460°C & 6 wt.% Zn

Solidification simulations of AA7075

Bäckerud et al (1990)


Refining Al-Cu-Mg-Si and Al-Fe-Mn-Si

the 2xxx to 7xxx wrought alloys and the 3xx.x foundry alloys


Adding Cu-Li, Li-Mg, Al-Cu-Li and Al-

Li-Mg

Al-Cu-Li-Mg(-Zn) alloys, i.e. some of the 2xxx and 8xxx series alloys


Al-Cu-Mg-Si quaternary core system

TCAL2

Al-Cu-Mg-Si at 460°C & 0.6 wt.% Si Al-Cu-Mg-Si at 460°C & 1.2 wt.% Si Al-Cu-Mg-Si at 460°C & 2.0 wt.% Si Isothermal sections of


Scheil solidification simulations of foundry alloys

2xx.x and 3xx.x foundry alloys

TCAL2


� + Volume data (molar volume, thermal expansion)

� + Be, Bi, Cd, Ce, Co, Ga, In, Pb

� + 23 binary descriptions

� + Al-C-Si, Al-Cu-Sc, Al-Li-Si

� ↑ Al-Cr-Si (significant improvement)

� ↑ Al-Ca, Al-Sc, Al-Li, Mn-Ni-Si


� ↑ Al-Ca, Al-Sc, Al-Li, Mn-Ni-Si


�� Volume data are available forVolume data are available for• All pure elements• Fcc_A1 and liquid solution phases• Intermetallic phases ino All Al-containg binaries

o All binaries within Cu-Fe-Mg-Mn-Si-Zn-Li-Ni

• Important ternary and quaternary phases• All other phases – linear combination

TCAL2

• All other phases – linear combination

�� Enable calculations ofEnable calculations of

lattice parameter molar volume density

thermal expansivities

relative length change

lattice mismatch

Thermo-Calc SoftwareTCAL2

[2001Mag] T. Magnusson, L. Arnberg, Density and solidification shrinkage of hypoeutectic Aluminum-Silicon alloys, Metall. Mater. Trans. A 32 (2001) 2605-2613.

Thermo-Calc SoftwareMOBAL2

� Thermo-Calc Software Al-alloys mobility database v. 2

� Released April 2011.

� developed in close collaboration with University

� experimental work and assessments

� assessments using available literature data� assessments using available literature data

� Include mobilities for FCC_A1 and Liquid.

� Included Elements (23)

Compatible with TCAL2

- Ag-Al-Ca-Cr-Cu-Fe-Ge-Hf-K-La-Li-Mg-Mn-Na-Ni-Sc-Si-Sn-Sr-Ti-V-Zn-ZrNote:DICTRA ver. 26 and earlier can not treat diffusion of interstitial elements (i.e. B, C and H) when the order-disorder model is applied as is the case for MOBAl2.

Thermo-Calc SoftwareAl mobilities – MOBAL3

� We have a project extending the MOBAL2 database, and for the next

version we have the following scope:

� Incorporation of the interstitial elements (i.e. B, C) in MOBAL3.

� Compatible with TCAL2.

� Adding Be, Bi, Cd, Ce, Co, Ga, In and Pb


TCMG1.1TCMG1.1

(2012.08)

TCMG2.0TCMG2.0

(2013.02)

TCMG2

TCMG1.0TCMG1.0

(2012.01) � 23 elements



� 398 phases

� Collaboration with academia partners� With key experiments input


Ag Al

Ca

RESr

Zn

Zr

RE

CeGd

LaPr

Th

Y23-element framework

• such as AZ, AE, AJ, AM, AS, and AX

Mg-Al based alloys

TCMG2

Mg

RE

Cu

Fe

K

LiMnNa

Nd

Ni

Si

Sn

Sr

• such as ZK60

Mg-Zn-Zr alloys

• such as EZ, WE

Mg-RE-based alloys

More commercial alloys

New alloy design


� ↑ Gd-Mg-Zn

� + Ca-Nd, Ca-Mn, Ce-Gd, Nd-Sr

� + Ca-Mg-Zr, Gd-Mg-Zr, Ce-Gd-Mg, Gd-Mg-Sr

From TCMG1.0 to TCMG2.0

� ↑ Ag-Mg, Ce-Mg, Al-Li

� + 10 ternary systems

Ca-Ce-Mg Cu-Mg-Mn Fe-Mg-Ni Fe-Mg-Zn

Mg-Mn-Ni Mg-Mn-Si Mg-Mn-Zn Mg-Ni-Zn

Mg-Si-Zn Ag-Al-Cu

Thermo-Calc SoftwareValidations of TCMG2

Mg-Al-Zn

Mg-Li based systems

TCMG2

� Core system for the most common Mg alloys, AZ alloys

� Up-to-date thermodynamic description

� Liquidus of Mg-Al-Zn-Mn� Scheil solidification � High specific strength

� Improved workability

Mg-Gd-Zn�New assessment

Mg-Gd-Y

Mg-Al based systems Mg-RE based systems

� Remarkable age hardening� High creep resistance

� Improved workability� New assessments� Calculated phase equilibria� Calculated thermodynamics

Mg-Gd-Y� Calculated solidus and solvus of (Mg)

Mg-Gd-Nd� Calculated Mg-rich phase equilibria

Mg-Gd-(Nd,Y)� Scheil solidification calculation

� superior creep performance� good tensile strength� excellent castability� Calculated liquidus projection

Mg-Al-Sr


� Alloy #1L→Mg17Sr2L→Mg17Sr2+(Mg)

� A. Janz, et al., Intermetallic, 15 (2007) 506.slightly modified by L.G. Zhang.

[2007Alj]

Solidification calculationSolidification calculation

Mg-Al-based systems / Mg-Al-Sr

� Alloy #2L→Mg17Sr2L→Mg17Sr2+Mg38Sr9

[2007Alj]

[2007Alj]

� H. Cao, et. al., Z. Metallkd. 97 (2006) 422.� M. Aljarrah, et al., Sci. Tech. Adv. Mater. 8 (2007) 237.

Thermo-Calc SoftwareMg-Li alloys / Al-Li-Mg

Vertical section of Al-Li-Mg from Mg to Al0.67Li0.33 Calculated enthalpy of mixing of liquid at 955 K along several compositional lines in the Al-Li-Mg system� P.S. Wang, et al. Calphad 35 (2011) 523-532.


[2011Qi]

Mg-RE systems / Mg-Gd-Zn

[2012Gro]

� [2012Gro] J. Gröbner, R. Schmid-Fetzer, MMTA (2012) on line

� [2011Qi] H.Y. Qi, et al. J. Mater. Sci. 47 (2011) 1319-1330

Calculated Gd-Mg-Zn liquidus projection


Alloys GdMg5 Mg41Nd5 Mg24Y5

3Nd0Y √ √ × [2006Pen]

√ √ × Scheil

2Nd1Y √ √ √ [2006Pen]

√ √ √ Scheil

1Nd2Y √ √ √ [2006Pen]

√ √ √ Scheil

0Nd3Y √ × √ [2006Pen]

Mg-Gd-Nd

Mg-Gd-Y

Mg-Nd-Y

Mg

Gd

Nd

Y

� Scheil calculationMg-8Gd-3(Nd,Y) alloys, in wt. %

Mg-RE systems / Mg-Gd-Nd-Y

� Q.M. Peng, et. al., Mater. Sci. Eng. A, 433 (2006) 133.

0Nd3Y √ × √ [2006Pen]

√ × √ Scheil

� Equilibrium calculation(Mg) single-phase at 803 K (solution temperature)

� Quaternary eutectic reaction at 802 KL=(Mg)+GdMg5+Mg24Y5+Mg41Nd5

Documents

Most recent database updates - RWTH Aachen Universityweb.access.rwth-aachen.de/THERMOCALC/proceedings/... · Phases: γ(A1), γ’ (L12), α(A2), β(B2) and liquid. Compatible with