Modelling of phases in Mg-DB

CompuTherm Mobility Database

User’s Guide

Copyright © 2000-2021 CompuTherm LLC

CompuTherm LLC Thermodynamic Databases

I

Contents

1. Mobility Database of Al-based Alloys ....................................................... 1

1.1 Components (37) ................................................................................. 1

1.2 Phases ................................................................................................. 1

1.3 Self-diffusivity of Pure Elements .......................................................... 1

1.4 Assessed Systems ................................................................................ 2

1.5 Database Validation ............................................................................ 3

1.6 Applications ........................................................................................ 4

1.6.1: Precipitation kinetics of aluminum alloys .................................................... 5

1.6.2: Dissolution of aluminum alloys ................................................................... 6

1.6.3: Solidification of aluminum alloys ................................................................. 6

2. Mobility Database of Co-Alloys ............................................................... 8

2.1 Components (18) ................................................................................. 8

2.2 Phases ................................................................................................. 8

2.3 Self-diffusivity of Pure Elements .......................................................... 8

2.4 Assessed Systems ................................................................................ 9

2.5 Database Validation ............................................................................ 9

3. Mobility Database of Cu-Alloys ............................................................. 12

3.1 Components (19) ............................................................................... 12

3.2 Phases ............................................................................................... 12

3.3 Self-diffusivity of Pure Elements ........................................................ 12

3.4 Assessed Systems .............................................................................. 13

3.5 Database Validation .......................................................................... 13

4. Mobility Database of Fe-Alloys .............................................................. 16

4.1 Components (29) ............................................................................... 16

4.2 Phases ............................................................................................... 16




5. Mobility Database of High Entropy Alloys (HEAs) .................................. 19

5.1 Components (18) ............................................................................... 19


II

5.2 Phases ............................................................................................... 19




6. Mobility Database of Mg-Alloys ............................................................. 23

6.1 Components (31) ............................................................................... 23

6.2 Phases ............................................................................................... 23




6.6 Applications ...................................................................................... 26

6.6.1: Precipitation kinetics of magnesium alloys ................................................ 26

6.6.2: Solidification simulation of magnesium alloys ........................................... 28

7. Mobility Database of Mo-Alloys ............................................................. 30

7.1 Components (12) ............................................................................... 30

7.2 Phases ............................................................................................... 30




8. Mobility Database of Nb-Alloys ............................................................. 33

8.1 Components (13) ............................................................................... 33

8.2 Phases ............................................................................................... 33




9. Mobility Database of Ni-Alloys .............................................................. 37

9.1 Components (26) ............................................................................... 37

9.2 Phases ............................................................................................... 37




9.6 Applications ...................................................................................... 40


III

9.6.1: Precipitation kinetics of Ni-based superalloys ............................................ 40

9.6.2: Dissolution of Ni-based superalloys ........................................................... 42

10. Mobility Database of Ti-Alloys ............................................................... 43

10.1 Components (20) ............................................................................ 43

10.2 Phases ............................................................................................ 43

10.3 Self-diffusivity of Pure Elements...................................................... 43

10.4 Assessed Systems ........................................................................... 44

10.5 Database Validation ........................................................................ 44

11. Mobility Database of Noble Metal Alloys .................................................. 1

11.1 Components (36) .............................................................................. 1

11.2 Phases .............................................................................................. 1

11.3 Self-diffusivity of Pure Elements........................................................ 1

11.4 Assessed Systems ............................................................................. 2


References ................................................................................................... 5


1

1. Mobility Database of Al-

based Alloys PanAl2021_MB is an atomic mobility database for Al-based alloys, which is

compatible with the PanAl2021_TH thermodynamic database and suitable for

the simulation of diffusion-controlled phenomena using the PanDiffusion

module, PanPrecipitation module, and/or PanSolidification module.

1.1 Components (37)

Ag Al B Ba Be Bi C Ca Ce Co

Cr Cu Er Fe Gd Ge Hf K La Li

Mg Mn Na Nb Ni Pb Sb Sc Si Sn

Sr Ti V W Y Zn Zr

1.2 Phases

The atomic mobility within the Liquid, Bcc, Fcc, and Hcp solution phases are

assessed in this database.

1.3 Self-diffusivity of Pure Elements

The self-diffusivity of an element is usually described by an analytical

expression. For the stable crystal structures, these expressions can be

obtained using the available experimental data, while those for the

metastable/unstable states are usually estimated from those of the stable

states. In the following tables, we use different color to represent different

status:

: Validated

: Estimated

: No data


2

Table 1.1: Assessed self-diffusivity of pure elements with different crystal structures

Ag Al Ba Be Bi Ca Ce Co Cr Cu Er Fe Gd Ge Hf K La Li Mg

Bcc

Fcc

Hcp

Mn Na Nb Ni Pb Sb Sc Si Sn Sr Ti V W Y Zn Zr

Bcc

Fcc

Hcp

1.4 Assessed Systems

In addition to the assessed self-diffusivities shown above, the impurity

diffusion data for all elements included in the current mobility database are

also assessed. Moreover, chemical-diffusivities available in some binary and

ternary systems are also used to assess the interaction parameters. These

binary and ternary systems are listed below for the Bcc, Fcc, and Hcp phases,

respectively.

Fcc Phase

Ag-Al Ag-Cu Ag-Sn Ag-Zn Al-Cu Al-Mg Al-Ni Al-Si Al-W Al-Zn

Cr-Fe Cr-Ni Cu-Fe Cu-Mg Cu-Si Cu-Sn Cu-Ti Cu-Zn Fe-Mn Fe-Ni

Fe-Si Ge-Ni Mn-Ni Nb-Ni Ni-Ti Ni-V Ni-W Ni-Zn

Ag-Al-Zn Al-Cr-Ni Al-Cu-Mg Al-Cu-Si Al-Cu-Zn Al-Mg-Zn

Al-Mn-Ni Al-Nb-Ni Cr-Cu-Ni Cr-Fe-Ni Cr-Nb-Ni Cu-Fe-Mn

Cu-Fe-Ni Cu-Mn-Ni Cu-Ni-Zn Fe-Mn-Si

Bcc phase

Al-Fe Al-Ti Cr-Fe Cr-Ti Cu-Ti Fe-Ti Hf-Zr Nb-Ti Nb-V Nb-W

Nb-Zr Ti-V Ti-Zr V-Zr

Al-Cr-Ti Al-Fe-Ti Cr-Fe-Ni

Hcp phase

Al-Mg Mg-Zn Al-Mg-Zn


3

1.5 Database Validation

The simulated concentration profiles of a series of aluminum alloys are used to

validate the current mobility database for Al-based alloys. A few examples of

such simulation are shown below.

Figure 1.1: Concentration profiles of Al-6.35Zn/Al-5.14Ag (at.%) aged at 796K for 55080s [1]

Figure 1.2: Concentration profile of Al-4Zn/Al-0.99Cu (at.%) annealed at 850K for 72h [2]


4

Figure 1.3: Concentration profiles of Al-0.96Cu/Al-1.41Mg (at.%) aged at 853K for 7290s [3, 4]

Figure 1.4: Concentration profiles of Al-2.72Mg/Al-4.81Zn (at.%) aged at 868K for 5400s [5]

1.6 Applications

This mobility database is combined with the thermodynamic database for Al-

based alloys, PanAl_TH, to simulate the diffusion-controlled phenomena of Al-

based alloys. A few examples are given below.

0 100 200 300 400 500 600 700

0.0

0.2

0.4

0.6

0.8

1.0

1.2

1.4

Cal_Cu

Cal_Mg

Exp_Cu

Exp_Mg

Distance (mm)

Co

nce

ntr

atio

n (

at.%

)

Al-0.96Cu/Al-1.41Mg (at.%)

853K, 7290S

-400 -300 -200 -100 0 100 200 300 400

0

1

2

3

4

5

Cal_Mg

Cal_Zn

Exp_Mg

Cal_Zn

Distance (mm)

Co

ncen

tration

(at.%

)

Al-2.72Mg/Al-4.81Zn (at.%)

868K, 5400S


5

1.6.1: Precipitation kinetics of aluminum alloys

The PanPrecipitation module was developed for the simulation of

precipitation kinetics of multi-component alloys. It has been seamlessly

integrated with the thermodynamic calculation engine of Pandat software, and

has been used to simulate the evolution of microstructure and the

corresponding mechanical property responses to heat treatment of 2xxx, 6xxx

and 7xxx series of aluminum alloys [6]. Below shows an example simulation

performed for the Al-2.3Mg-6.1Zn (wt%) alloy aged at 160oC for 1000 hours.

The simulated particle size and yield strength evolution with time are compared

with experimental data as shown in Figure 1.5. As is seen, the particles grow

and coarsen with ageing time, while the yield strength reaches peak between 1

to 10 hours. The yield strength decreases quickly after 10 hours of ageing at

160oC. The database used to do this simulation is the combined

thermodynamic and mobility database of Al-based alloys: PanAl_TH+MB. More

information regading to precipitation simulation can be found in

PanPrecipitation module under the Software section.

Figure 1.5: Simulated and measured particle size and yield strength evolution with time for Al-

2.3Mg-6.1Zn (wt%) alloy aged at 160oC for 1000 hours


6

1.6.2: Dissolution of aluminum alloys

The PanDiffusion module was developed for the simulation of diffusion

kinetics of multi-component alloys. In Figure 1.6, dissolution of Si particle in

Al-Si binary system was simulated and compared with the experimentally

determined data [7]. In this simulation, the combined thermodynamic and

mobility database of Al-based alloys, PanAl_TH+MB, is used. More information

regading to diffusion simulation can be found in PanDiffusion module under

the Software section.

Figure 1.6: Comparison of simulated and experimentally determined dissolution of Si particle

in Al-Si binary system

1.6.3: Solidification of aluminum alloys

The PanSolidification module was developed for the simulation of

solidification behavior of multi-component alloys considering the effects of

back-diffusion in the solid matrix phase, cooling rate, and dendrite arm

coarsening. As shown in Figure 1.7, the sodification of the Al-4.5wt.%Cu alloy


7

at the cooling rate of 0.25K/s is simulated and compared with the

experimentally determined data [8]

Figure 1.7: Comparison of simulated and experimentally determined Cu composition profile

within the Fcc matrix for the Al-4.5wt.%Cu alloy at the cooling rate of 0.25K/s

In this simulation, the combined thermodynamic and mobility database of Al-

based alloys, PanAl_TH+MB, is used. More information regading to

solidification can be found in PanSolidification module under the Software

section.


8

2. Mobility Database of Co-

Alloys PanCo2021_MB is an atomic mobility database for Co-based alloys, which is

compatible with the PanCo2021_TH thermodynamic database and suitable for



2.1 Components (18)

Al B C Co Cr Cu Fe Mn Mo Nb

Ni Pt Re Si Ta Ti W Zr

2.2 Phases




The color represents the following meaning:

: Validated

: Estimated

: No data


Al Co Cr Cu Fe Mn Mo Nb Ni Pt Re Si Ta Ti W Zr

Bcc

Fcc

Hcp


9



diffusion data for all included elements in the current PanCo2021_MB

database are also assessed. In the following, the assessed chemical-diffusivity

within the binary and ternary systems for the Bcc, and Fcc phases are listed,

respectively.

Fcc Phase

Al-Co Al-Cu Al-Ni Al-Pt Al-Si Al-W Co-Cr Co-Cu Co-Fe Co-Ni

Co-Pt Cr-Fe Cr-Ni Cu-Fe Cu-Si Cu-Sn Cu-Ti Fe-Mn Fe-Ni Fe-Si

Mn-Ni Nb-Ni Ni-Pt Ni-Re Ni-Ta Ni-Ti Ni-W

Al-Co-W Al-Cr-Ni Al-Cu-Si Al-Mn-Ni Al-Nb-Ni Co-Fe-Ni

Co-Cr-Ni Co-Cr-W Co-Cu-Fe Co-Cu-Ni Co-Ni-Re Cr-Cu-Ni

Cr-Fe-Ni Cr-Nb-Ni Cu-Fe-Mn Cu-Fe-Ni Cu-Mn-Ni Fe-Mn-Si

Bcc phase

Al-Fe Al-Ti Cr-Fe Cr-Ti Cu-Ti Fe-Ti Nb-Ta Nb-Ti Nb-W Nb-Zr

Ta-Ti Ta-W Ti-Zr

Cr-Fe-Ni Al-Cr-Ti Al-Fe-Ti


The simulated concentration profiles of a series of Co-based alloys are used to

validate the current mobility database for Co-based alloys. A few examples of



10

Figure 2.1: Concentration profiles of Co0.5Ni0.5/Co0.75Cr0.25 at 1300oC for 50h [9]

Figure 2.2: Concentration profiles of Co0.5Ni0.5/Cr0.4Ni0.6 at 1300oC for 50h [9]


11

Figure 2.3: Concentration profiles of Co-10.5Cr/Co-4.5W (at.%) at 1100oC for 120h [10]

Figure 2.4: Concentration profiles of Co-20.3Cr/Co-9.5W (at.%) at 1100oC for 120h [10]


12

3. Mobility Database of Cu-

Alloys PanCu2021_MB is an atomic mobility database for Cu-based alloys, which is

compatible with the MDTCu2021_TH thermodynamic database and suitable for



3.1 Components (19)

Al B Bi C Cr Cu Fe Mn Ni P

Pb S Sb Se Si Sn Ti Zn Zr

3.2 Phases





: Validated

: Estimated

: No data


Al Bi Cr Cu Fe Mn Ni Pb Sb Si Sn Ti Zn Zr

Bcc

Fcc

Hcp


13



diffusion data for all included elements in the current PanCu2021_MB



respectively.

Fcc Phase

Al-Cu Al-Ni Al-Si Al-Zn Cr-Fe Cr-Ni Cu-Fe Cu-Si Cu-Sn

Cu-Ti

Cu-Zn

Fe-Mn Fe-Ni Fe-Si Mn-Ni

Ni-Ti Ni-Zn

Al-Cr-Ni Al-Cu-Si Al-Cu-Zn Al-Mn-Ni Cr-Cu-Ni Cr-Fe-Ni

Cu-Fe-Mn Cu-Fe-Ni Cu-Mn-Ni Cu-Ni-Zn Fe-Mn-Si

Bcc phase

Al-Fe Al-Ti Cr-Fe Cr-Ti Cu-Ti Fe-Ti Ti-Zr



The simulated concentration profiles of a series of Cu-based alloys are used to

validate the current mobility database for Cu-based alloys. A few examples of



14

Figure 3.1: Concentration profiles of Cu2.9Si-Cu10.8Al (at.%) at 1073K for 48h [11]

Figure 3.2: Concentration profiles of Co75Ni-Cu75Ni (at%) at 1273K for 100h [12]


15

Figure 3.3: Concentration profiles of Cu-0.16Ni/Fe-0.5Ni (mole fraction) at 1273K for 196h [13]


16

4. Mobility Database of Fe-

Alloys PanFe2021_MB is an atomic mobility database for Fe-based alloys, which is

compatible with the PanFe2021_TH thermodynamic database and suitable for



4.1 Components (29)

Al As B C Ca Ce Co Cr Cu Fe

Mg Mn Mo N Nb Ni P Pb Pr S

Si Sn Ta Ti V W Y Zn Zr

4.2 Phases





: Validated

: Estimated

: No data


Al As Ca Ce Co Cr Cu Fe Mg Mn Mo Nb Ni Pb Pr Si Sn Ta Ti V

Bcc

Fcc

Hcp

W Y Zn Zr


17

Bcc

Fcc

Hcp



diffusion data for all included elements in the current PanFe2021_MB database

are also assessed. In the following, the assessed chemical-diffusivity within the

binary and ternary systems for the Bcc, Fcc, and Hcp phases are listed,

respectively.

Fcc phase

Al-Co Al-Cu Al-Mg Al-Ni Al-Si Al-W Al-Zn Co-Cr Co-Cu Co-Fe

Co-Ni Cr-Fe Cr-Ni Cu-Fe Cu-Mg Cu-Si Cu-Sn Cu-Ti Cu-Zn Fe-Mn

Fe-Ni Fe-Si Mn-Ni Mo-Ni Nb-Ni Ni-Ta Ni-Ti Ni-V Ni-W Ni-Zn

Al-Co-W Al-Cr-Ni Al-Cu-Mg Al-Cu-Si Al-Cu-Zn Al-Mg-Zn

Al-Mn-Ni Al-Nb-Ni Co-Cr-Ni Co-Cr-W Co-Cu-Fe Co-Cu-Ni

Co-Fe-Ni Co-Mo-W Cr-Cu-Ni Cr-Fe-Ni Cr-Nb-Ni Cu-Fe-Mn

Cu-Fe-Ni Cu-Mn-Ni Cu-Ni-Zn Fe-Mn-Si

Bcc phase

Al-Fe Al-Ti Cr-Fe Cr-Ti Cu-Ti Fe-Ti Mo-Nb Mo-Ta Mo-Ti Mo-W

Mo-Zr Nb-Ta Nb-Ti Nb-V Nb-W Nb-Zr Ta-Ti Ta-W Ti-V Ti-Zr

V-Zr


Hcp phase



18


The simulated concentration profiles of a series of Fe-base alloys are shown

below to validate the current PanFe2021_MB database.

Figure 4.1: Concentration profile of Fe/Fe-1.4Si (wt.%) annealed at 1473K for 10h [14]

Figure 4.2: Concentration profile of Fe-8.9Mn/Fe-6.7Mn-4Si (wt.%) at 1273K for 120h [14]


19

5. Mobility Database of High

Entropy Alloys (HEAs) PanHEA2021_MB is an atomic mobility database for high entropy alloys, which

is compatible with the PanHEA2021_TH thermodynamic database and suitable

for the simulation of diffusion controlled phenomena using the PanDiffusion


5.1 Components (18)

Ag Al C Co Cr Cu Fe Hf Li Mg

Mn Mo Ni Si Sn Ti V Zr

5.2 Phases





: Validated

: Estimated

: No data


Ag Al Co Cr Cu Fe Hf Li Mg Mn Mo Ni Si Sn Ti V Zr

Bcc

Fcc

Hcp


20



diffusion data for all included elements in the current PanHEA2021_MB



respectively.

Fcc phase

Ag-Al Ag-Cu Ag-Sn Al-Co Al-Cu Al-Mg Al-Ni Al-Si Co-Cr Co-Cu

Co-Fe Co-Ni Cr-Fe Cr-Ni Cu-Fe Cu-Mg Cu-Si Cu-Sn Cu-Ti Fe-Mn

Fe-Ni Fe-Si Mn-Ni Ni-Ti Ni-V

Al-Co-W Al-Cr-Ni Al-Cu-Mg Al-Cu-Si Al-Mn-Ni Co-Cr-Ni

Co-Cu-Fe Co-Cu-Ni Co-Fe-Ni Cr-Cu-Ni Cr-Fe-Ni Cu-Fe-Mn

Cu-Fe-Ni Cu-Mn-Ni Fe-Mn-Si

Bcc phase

Al-Fe Al-Ti Cr-Fe Cr-Ti Cu-Ti Fe-Ti Ti-V Ti-Zr


Hcp phase

Al-Mg


The simulated concentration profiles of a series of high entropy alloys are

shown below to validate the current PanHEA2021_MB database.


21

Figure 5.1: Simulated concentration profiles of Co-30Cr-20Fe-30Ni/Co-20Cr-30Fe-20Ni (at.%)

diffusion couple annealed at 1000 oC for 100h with experimental data (symbols) of ref. [15]

Figure 5.2: Simulated concentration profiles of Co22Cr29Fe22Mn5Ni22/Co22Cr17Fe22Mn17Ni22 (at.%)

diffusion couple annealed at 1000 oC for 100h with experimental data (symbols) from ref. [16]


22

Figure 5.3: Simulated concentration profiles of Co25Cr25Fe25Ni25/Ni50Cr25Fe25 (at.%) diffusion

couple annealed at 1120 oC for 48h with experimental data (symbols) of ref. [17]

Figure 5.4: Simulated concentration profiles of Co20Cr20Fe20Mn20Ni20/ Cr20Fe20Mn20Ni40 (at.%)

diffusion couple annealed at 1070 oC for 94.5 h with experimental data (symbols) of ref. [17]


23

6. Mobility Database of Mg-

Alloys PanMg2021_MB is an atomic mobility database for Mg-based alloys, which is

compatible with the PanMg2021_TH thermodynamic database and suitable for



6.1 Components (31)

Ag Al Bi C Ca Ce Co Cu Dy Er

Fe Gd La Li Mg Mn Nd Ni O P

Pr Sb Sc Se Si Sm Sn Sr Y Zn

Zr

6.2 Phases





: Validated

: Estimated

: No data


Ag Al Bi Ca Ce Co Cu Dy Er Fe Gd La Li Mg Mn Nd Ni Pr

Bcc

Fcc

Hcp


24

Sc Se Si Sn Sr Y Zn Zr

Bcc

Fcc

Hc

p



diffusion data for all included elements in the current PanMg2021_MB


within the binary and ternary systems for the Fcc, and Hcp phases are listed,

respectively.

Fcc phase

Ag-Al Ag-Cu Ag-Sn Ag-Zn Al-Cu Al-Mg Al-Ni Al-Si Al-Zn Cu-Fe

Cu-Mg Cu-Si Cu-Sn Cu-Zn Fe-Mn Fe-Ni Fe-Si Mn-Ni Ni-Zn

Ag-Al-Zn Al-Cu-Mg Al-Cu-Si Al-Cu-Zn Al-Mg-Zn Al-Mn-Ni

Cu-Fe-Mn Cu-Fe-Ni Cu-Mn-Ni Cu-Ni-Zn Fe-Mn-Si

Hcp phase



The simulated concentration profiles of a series of magnesium alloys are used

to validate the current mobility database for Mg-based alloys. A few examples

of such simulation are shown below.


25

Figure 6.1: Concentration profile of Mg/Mg-8.4Al (at.%) annealed at 623K for 96h with data

[18]

Figure 6.2: Concentration profile of Mg-2.77Al/Mg-1.06Zn (at.%) annealed at 723K for 5h [19]


26

6.6 Applications

This mobility database is combined with the thermodynamic database for Mg-

based alloys, PanMg_TH, to simulate the diffusion-controlled precipitation

kinetics and solidification process of Mg-based alloys. A few examples are given

below.

6.6.1: Precipitation kinetics of magnesium alloys



integrated with the thermodynamic calculation engine of the Pandat software,

and has been used to simulate the evolution of microstructure and the

corresponding mechanical property responses to heat treatment magnesium

alloys [6]. Below shows an example simulation performed for the AZ91 alloy.

Figure 6.3 shows the simulated particle size evolution with time of the γ-

Mg17Al12 precipitate aged at 200oC compared with the experimental data of

[20]. Figure 6.4 shows yield strength evolution with time. As is seen, the

particles grow and coarsen with ageing time, while the yield strength reaches

peak at a time varies with heat treatment temperature. The database used to

do this simulation is the combined thermodynamic and mobility database of

Mg-based alloys: PanMg_TH+MB. More information regading to precipitation

simulation can be found in PanPrecipitation module under the Software

section.


27

Figure 6.3: Calculated particle size evolution of the γ-Mg17Al12 precipitate aged at 200oC

compared with the experimental data of [20].

Figure 6.4: Simulated hardness curves of AZ91 alloy aged at 150, 165 and 200oC compared

with the experimentally measured data of [20, 21]


28

6.6.2: Solidification simulation of magnesium alloys

The combined thermodynamic and mobility database of Mg-based alloys:

PanMg_TH+MB is also used to simulate the solidification process considerting

back diffusion in the solid phase [22]. Figure 6.5 compares the simulated and

measured [23] Al composition profiles in the (Mg) phase vs. fraction of solid (fs)

for Mg-xAl (x=3, 6 ,9) alloys. Figure 6.6 compares the simulated and measured

secondary dendrite arm spacing (SDAS) [24] results of Mg-Al binary alloys.

More information regading to solidification simulation can be found in

PanSolidification module under the Software section.

Figure 6.5: Comparison between the simulated and measured [23] Al composition profiles in

the hcp_(Mg) phase vs. fs for Mg-xAl (x=3, 6 ,9) alloys


29

Figure 6.6: Comparison between the simulated and measured SDAS [24] for Mg-Al binary

alloys.


30

7. Mobility Database of Mo-

Alloys PanMo2021_MB is an atomic mobility database for Mo-based alloys, which is

compatible with the PanMo2021_TH thermodynamic database and suitable for



7.1 Components (12)

Al B C Cr Fe Hf Mn Mo Re Si

Ti Zr

7.2 Phases





: Validated

: Estimated

: No data


Al Cr Fe Hf Mn Mo Re Si Ti Zr

Bcc

Fcc

Hcp


31



diffusion data for all included elements in the current PanMo2021_MB



respectively.

Fcc phase

Al-Si Cr-Fe Fe-Si Fe-Mn Fe-Mn-Si

Bcc phase

Al-Fe Al-Ti Cr-Fe Cr-Ti Fe-Ti Hf-Zr Mo-Zr


The simulated concentration profiles of a series of Mo-based alloys are shown

below to validate the current PanMo2020_MB database.

Figure 7.1: Inter-diffusion coefficients of Ta in bcc Mo-Ta binary alloys [25]


32

Figure 7.2: Inter-diffusion coefficients of W in bcc Mo-W binary alloys [25]

Figure 7.3: Tracer diffusion of Mo in bcc Mo-Zr alloys at different temperatures [26]


33

8. Mobility Database of Nb-

Alloys PanNb2021_MB is an atomic mobility database for Nb-based alloys, which is

compatible with the PanNb2021_TH thermodynamic database and suitable for



8.1 Components (13)

Al Cr Fe Hf Mo Nb Re Si Ta Ti

V W Zr

8.2 Phases





: Validated

: Estimated

: No data


Al Cr Fe Hf Mo Nb Re Si Ta Ti V W Zr

Bcc

Fcc

Hcp


34



diffusion data for all included elements in the current PanNb2019_MB



respectively.

Fcc phase

Al-Si Al-W Cr-Fe Cr-Ni Fe-Si

Bcc phase

Al-Fe Al-Ti Cr-Fe Cr-Ti Fe-Ti Hf-Zr Mo-Nb

Mo-Ta

Mo-Ti Mo-W

Mo-Zr Nb-Ta Nb-Ti Nb-V Nb-W Nb-Zr Ta-Ti Ta-W Ti-V Ti-Zr

V-Zr

Al-Cr-Ti Al-Fe-Ti


The simulated concentration profiles of a series of Nb-base alloys are shown

below to validate the current PanNb2020_MB database.


35

Figure 8.1: Inter-diffusion of Ta in bcc Nb-Ta alloys at different temperatures [26]

Figure 8.2: Inter-diffusion coefficients of Nb in bcc Nb-W alloys at different temperatures [26]


36

Figure 8.3: Inter-diffusion coefficients of Nb in bcc Nb-Zr alloys at different temperatures [27]


37

9. Mobility Database of Ni-

Alloys PanNi2021_MB is an atomic mobility database for Ni-based alloys, which is

compatible with the PanNi2021_TH thermodynamic database and suitable for



9.1 Components (26)

Al B C Co Cr Cu Fe Hf Ir Mn

Mo N Nb Ni P Pt Re Ru S Si

Ta Ti V W Y Zr

9.2 Phases





: Validated

: Estimated

: No data


Al Co Cr Cu Fe Hf Ir Mn Mo Nb Ni Pt Re Ru Si Ta Ti V W Y Zr

Bcc

Fcc

Hcp


38



diffusion data for all included elements in the current PanNi2021_MB database


binary and ternary systems for the Bcc, and Fcc phases are listed, respectively.

Fcc phase

Al-Co Al-Cu Al-Mg Al-Ni Al-Pt Al-Si Al-W Co-Cr Co-Cu Co-Fe

Co-Ni Co-Pt Cr-Fe Cr-Ni Cu-Fe Cu-Si Cu-Ti Cu-Zn Fe-Mn Fe-Ni

Fe-Si Ir-Ni Mn-Ni Mo-Ni Nb-Ni Ni-Pt Ni-Re Ni-Ru Ni-Ta Ni-Ti

Ni-V Ni-W Ni-Zn

Al-Co-W Al-Cr-Ni Al-Cu-Si Al-Cu-Zn Al-Mn-Ni Al-Nb-Ni

Co-Cr-Ni Co-Cr-W Co-Cu-Fe Co-Cu-Ni Co-Fe-Ni Co-Mo-W

Co-Ni-Re Co-Ni-Ru Cr-Cu-Ni Cr-Fe-Ni Cr-Nb-Ni Cu-Fe-Mn

Cu-Fe-Ni Cu-Mn-Ni Fe-Mn-Si

Bcc phase

Al-Fe Al-Ti Cr-Fe Cr-Ti Cu-Ti Fe-Ti Hf-Zr Mo-Nb

Mo-Ta Mo-Ti

Mo-W Mo-Zr Nb-Ta Nb-Ti Nb-W Nb-Zr Ta-Ti Ta-W Ti-Zr



The simulated concentration profiles of a series of Ni-base alloys are shown

below to validate the current PanNi2020_MB database.


39

Figure 9.1: Concentration profiles of Ni-11.2Al/Ni-12Cr (at.%) at 1100oC for 100h [28]

Figure 9.2: Concentration profiles of Ni-5Co/Ni-5Re (at.%) annealed at 1523K for 72h [29]


40

9.6 Applications

This mobility database is combined with the thermodynamic database for Ni-

based superalloys, PanNi_TH, to simulate the diffusion-controlled phenomena

of Ni-based superalloys. A few examples are given below.

9.6.1: Precipitation kinetics of Ni-based superalloys



integrated with the thermodynamic calculation engine of the Pandat software,

and has been used to simulate the evolution of microstructure and the

corresponding mechanical property responses to heat treatment of Ni-based

superalloys. Below shows an example simulation performed for the LSHR alloy

[6] solutionized at supersolvus temperature1463K for 20 minutes to dissolve

and homogenize the chemistry throughout the grain. These samples were

then cooled at a rate of 11K/min or 139K/min to a predetermined temperature

within the range of 1089K to 1411K, then quenched. The simulated

precipitates evolution is compared with experimental data as shown in Figure

9.3 and Figure 9.4. As is seen, the model calculated valudes agree well with

those directly measured. The slow cooling rate leads to bimodal distribution of

secondary with much bigger particle size of secondary (~3 times as big as

the fast cooling rate) and slightly higher volume fraction of secondary . The

database used to do this simulation is the combined thermodynamic and

mobility database of Ni-based alloys: PanNi_TH+MB. More information

regading to precipitation simulation can be found in PanPrecipitation module

under the Software section.


41

Figure 9.3: Comparison between the simulated and the measured volume fractions of with

the cooling speed of 139K/m to different temperatures [3]

Figure 9.4: Simulated number densities of γ’ particles when cooling to various temperatures

with the cooling speed of 11K/m [3]


42

9.6.2: Dissolution of Ni-based superalloys

The PanDiffusion module was developed for the simulation of diffusion

kinetics of multi-component alloys. In Figure 9.5, dissolution of particle in

Ni-Al binary system was simulated for demonstration. The initial matrix

composition is Ni-15at.%Al and that of the particle is set as Ni-25at.%Al at

the beginning with the radius of 5μm. The simulated composition profiles at

1200oC for different time are shown in Figure 9.5. One can see that the

particle can be completed dissolved within a few minutes at 1200oC. In this

simulation, the combined thermodynamic and mobility database of Ni-based

superalloys, PanNi_TH+MB, is used. More information regading to diffusion

simulation can be found in PanDiffusion module under the Software section.

.

Figure 9.5: Simulated dissolution of γ’ particle in Ni-Al binary system at 1200oC


43

10. Mobility Database of Ti-

Alloys PanTi2021_MB is an atomic mobility database for Ti-based alloys, which is

compatible with the PanTi2021_TH and PanTiAl2021_TH thermodynamic

databases and suitable for the simulation of diffusion controlled phenomena

using the PanDiffusion module, PanPrecipitation module, and/or

PanSolidification module.

10.1 Components (20)

Al B C Cr Cu Fe H Mn Mo N

Nb Ni O Si Sn Ta Ti V W Zr

10.2 Phases





: Validated

: Estimated

: No data

Table 10.1: Assessed self-diffusivity of pure elements with different crystal structures: Bcc, Fcc,

and Hcp

Al Cr Cu Fe Mn Mo Nb Ni Si Sn Ta Ti V W Zr

Bcc

Fcc

Hcp


44



diffusion data for all included elements in the current PanTi2020_MB database


binary and ternary systems for the Bcc and Fcc phases are listed, respectively.

Fcc phase

Al-Si Al-W Cr-Ni

Bcc phase

Al-Ti Cr-Ti Mo-Nb

Mo-Ta Mo-Ti Mo-W Mo-Zr Nb-Ta Nb-Ti Nb-V

Nb-W Nb-Zr Ta-Ti Ta-W Ti-V Ti-Zr V-Zr Al-Cr-Ti


The simulated concentration profiles of a series of Ti-base alloys are shown

below to validate the current PanTi2020_MB database.

Figure 10.1: Concentration profiles of Ti-5.9Al/Ti-4.8Cr (at.%) at 1473K for 18h [30]


45

Figure 10.2: Concentration profiles of Ti/Ti-7.7Al-7Cr (at.%) at 1473K for 18h [30]

Figure 10.3: Concentration profile of Ti-5V/Ti-15V (at.%) annealed at 1267K for 8h [31]


1

11. Mobility Database of Noble

Metal Alloys PanNoble2021_MB is an atomic mobility database for noble metal alloys, which

is compatible with the PanNoble2021_TH thermodynamic databases and

suitable for the simulation of diffusion-controlled phenomena using the

PanDiffusion module, PanPrecipitation module, and/or PanSolidification

module.

11.1 Components (36)

Ag Al Au B Be Bi C Co Cr Cu

Fe Ge In Ir Mg Mn Mo Nb Ni Os

P Pb Pd Pt Re Rh Ru S Sb Se

Si Sn Ti V Zn Zr

11.2 Phases





: Validated

: Estimated

: No data


2

Table 11.1: Assessed self-diffusivity of pure elements with different crystal structures: Bcc,

Fcc, and Hcp

Ag Al Au Be Bi Co Cr Cu Fe Ge In Ir Mg Mn Mo Nb

Bcc

Fcc

Hcp

Ni Os Pb Pd Pt Re Rh Ru Sb Se Si Sn Ti V Zn Zr

Bcc

Fcc

Hcp



diffusion data for all included elements in the current PanNoble2021_MB


within the binary and ternary systems for the Bcc and Fcc phases are listed,

respectively.

Fcc phase

Ag-Al Ag-Sn Ag-Zn Au-Pt Al-Cu Al-Mg Al-Si Al-Zn Co-Al Co-Cr

Co-Fe Co-Ni Co-Cu Co-Pd Co-Pt Cr-Ni Cu-Ag Cu-Au Cu-Fe Cu-Mg

Cu-Ti Cu-Si Cu-Zn Fe-Si Fe-Mn Fe-Cr Fe-Ni Ni-Al Ni-Au Ni-Re

Ni-Ru Ni-Mo Ni-Nb Ni-Mn Ni-Ir Ni-Rh Ni-Pt Ni-Ge Ni-Ti Ni-V

Ni-Zn Pt-Al V-Nb

Ag-Al-Zn Al-Cu-Mg Al-Cu-Zn Co-Cr-Ni Cu-Ag-Au Cu-Al-Si

Cu-Co-Ni Cu-Cr-Ni Cu-Fe-Mn Cu-Fe-Ni Cu-Mn-Ni Cu-Ni-Zn

Fe-Mn-Si Fe-Cr-Ni Ni-Al-Cr Ni-Al-Mn Ni-Al-Nb Ni-Co-Re

Ni-Co-Ru Ni-Cr-Nb Ni-Cu-Mn


3

Bcc phase

Fe-Al Fe-Cr Ti-Al Ti-Cr Ti-Cu Ti-Mo Ti-Nb Ti-V Ti-Zr Mo-Nb

Mo-Zr Nb-Zr

Fe-Cr-Ni Ti-Al-Cr Ti-Al-Fe

Hcp phase

Mg-Al Mg-Zn

Mg-Al-Zn


The simulated concentration profiles of a series of noble metal alloys are shown

below to validate the current PanNoble2021_MB database.

Figure 11.1: Concentration profiles of Cu0.674Au0.326/Ag0.554Au0.446 annealed at 998K for 48h [32]


4

Figure 11.2: Concentration profiles of Au0.077Cu0.923/Au0.446Ag0.554 annealed at 998K for 48h [32]


5

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7

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Documents

Modelling of phases in Mg-DB