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Thermo-Calc SoftwareComputational Thermodynamics and Kinetics

http://www.thermocalc.com Phone: +46-8-545 959 30E-mail: [email protected] Fax: +46-8-673 3718

New software for Simulations of Metal-Slag Interactions

ACCESS Workshop/Users-MeetingSeptember 25, 2007

Thermo-Calc Software, Stockholm, Sweden

Thermo-Calc SoftwareMaking Life Better or Worse?Cream Coffee

Grams of sugar (% sugar)

Tem

pera

ture

Sweet Water

Sweet water+ wet sugar

Thermo-Calc SoftwareRequirements from industries

Q

Liquid Steel

Slag ?Gas

insula

tion

O2

LimeSteel scrap

Thermo-Calc SoftwareRequirements from industries

Liquid Slag Formation and Solid Inclusions in Steels

Slag Formation in Refractory Converter

Slag-Removal During Hot/Cold Rolling (Clean Steelmaking)

Solubility/Activity of Oxygen in Liquid Steel

Metallurgical Extraction

Casting in Production Lines

… more …

Metal-Slag Interaction Module (Mixing Steel/Alloy with Slag)

Thermo-Calc SoftwareExperiences from industriesExample: Slag Formation in Refractory Converter

AOD Converter at TK AST

Tuyeres area: texture of recation zoneTuyeres area: texture of recation zone

Improved AOD Process Control System:Experiements+ Calculations

Thermo-Calc SoftwareExperiences from industriesExample: Slag Formation in Refractory Converter

AOD Converter at TK AST

Thermo-Calc SoftwareOrdinary TC Calculations

Liquid slag phase alone;Alloy phases in equilibirum with slag phases (liquid slag + oxide solids);Alloy+slag+gas phases.

Ordinarily through the TCC/TCW software, it is possible to make various calculations for heterogeneous systems involving complex metal-slag interactions:

The MACRO feature of TCC software is especially useful and efficient in making complicated calculations of complex metal-slag interactions in heterogeneous systems, while to some extends it may be time-consuming and experience-demanding.


T≅1600 oCB 2-3

MgO ≅920% Al2O3

T=1590C10% Al2O3


.1

1

10

100

Stab

le P

hase

s (w

eigh

t_pe

rcen

t)

500 1000 1500 2000

TEMPERATURE_KELVIN

DATABASE:SLAG2

1 1:T,BP(SLAG)1

2

2:T,BP(FE2O3)1

2

3

3:T,BP(MG2O2_SIO2)1

4

4:T,BP(CAO_MGO_SIO2)2

3

1

4

5

5:T,BP(CAO_SIO2)2

3

1

4

5

2

3

6

6:T,BP(WUSTITE)

1

4

5

2

3

7

7:T,BP(MN2O2_SIO2)

61

5

2

3

7

6

1

5

8

8:T,BP(FE2O2_SIO2)

2

3

7

6

1

5

8

2

3

7

6

1

9

9:T,BP(CA3O3_SI2O4)8

2

3

76

W(MnO)=0.05, W(P2O5)=0.01, W(CaO)=0.1

CaO

-MgO

-MnO

-FeO

-Fe2

O3-

SiO

2-P2

O5

Syst

em (u

sing

TC

CQ

)

P=100000, B=100, W(FeO)=0.15, W(SiO2)=0.2, W(MgO)=0.1,

Bulk Composition (wt%):CaO = 0.1MgO = 0.1MnO = 0.05SiO2 = 0.2P2O5 = 0.01FeO = 0.15Fe2O3 = remaining

Phase diagrams of the CaO-MgO-MnO-FeO-Fe2O3-SiO2-P2O5 system

Thermo-Calc SoftwareOrdinary TC CalculationsExample: Steel Refining

0

5

10

15

20

25

30

35

40

45

50

10-3

W(F

E-L,

*)

0 5 10 15 20 25 30 35 40 45FUNCTION VO

1

1:VO,W(FE_LIQUID,C)

2

2:VO,W(FE_LIQUID,CA)

4

4:VO,W(FE_LIQUID,MN)

5

5:VO,W(FE_LIQUID,O)

6

6:VO,W(FE_LIQUID,SI)1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

O2 Volume (m3)

0

5

10

15

20

25

30

35

40

45

50

10-3

W(F

E-L,

*)

0 5 10 15 20 25 30 35 40 45FUNCTION VO

1

1:VO,W(FE_LIQUID,C)

2

2:VO,W(FE_LIQUID,CA)

4

4:VO,W(FE_LIQUID,MN)

5

5:VO,W(FE_LIQUID,O)

6

6:VO,W(FE_LIQUID,SI)1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

1

2

4

5

6

O2 Volume (m3)

Liquid steel with 4%C, 1%Mn, 0.6%Si (wt%).Oxygen and lime added.Assume no heat loss to environment. Starting T=1673 K.Scrap will also be added during the oxygen blowing.

Liquid steel,high in C O2

Slag?

Lime (CaO)

insulation

Steel scrap


TC Calculation: Formation of liquid slag and solid inclusions under certain temperature conditions (and partial CO2 pressures)

0.01260.0120.0340.1670.6350.30.290.661.913.45remainingNbCoNiMoCuAlCrMnSiCFe0.01260.0120.0340.1670.6350.30.290.661.913.45remainingNbCoNiMoCuAlCrMnSiCFe

0.030.090.010.0240.0360.055<0.0020.0158OSNBPVMgTi0.030.090.010.0240.0360.055<0.0020.0158OSNBPVMgTi

Bulk Composition (wt%)

Example: Oxygen Solubility/Activity in Liquid Steel

Thermo-Calc SoftwareOrdinary TC CalculationsExample: Oxygen Solubility/Activity in Liquid Steel

Formation of liquid slag and solid inclusions

10-4

.001

.01

.1

1

10

100

1000

Stab

le P

hase

s (w

t%)

1000 1100 1200 1300 1400 1500 1600 1700 1800 1900 2000

TEMPERATURE_CELSIUS

THERMO-CALC (2006.03.10:12.12) :

Metallic Liquid

FCC_A1#2

FCC

_A1#

1

Tridymite

Cem

entit

e

M2B

Slag (S-rich)

Databases: TCFE3 + SLAG2

Slag (O-rich)

Stable phase assemblages and partial pressures of some saturated gaseous species in the system over the temperature range from 1000 to 2000oC.

10-21

10-18

10-15

10-12

10-9

10-6

.001

1

1000

Part

ial P

ress

ure

for S

ome

Spec

ific

Gas

eous

Spe

cies

(bar

)

1000 1100 1200 1300 1400 1500 1600 1700 1800

TEMPERATURE_CELSIUS

THERMO-CALC (2006.03.17:12.56) :

N2 CO

CO2

O2




Equilibrated composition of the metallic liquid phase, and variation of oxygen solubility in liquid steel, over its stable temperature range.

10-6

10-5

10-4

.001

.01

.1

1

10

100

1000

Com

posi

tion

in L

iqui

d St

eel (

gram

s / 1

00 g

ram

s of

sys

tem

)

1000 1200 1400 1600 1800 2000

TEMPERATURE_CELSIUS

THERMO-CALC (2006.03.10:12.28) :

AlB

C

Co

CrMo

Ni

O

PS

Ti

V

Nb

Cu

Fe

Mn Si

N

Mg


.001

.01

.1

1

10

100

O S

olub

ility

in L

iqui

d St

eel (

ppm

)

1100 1200 1300 1400 1500 1600 1700 1800 1900 2000

TEMPERATURE_CELSIUS

THERMO-CALC (2006.03.17:12.28) :

1


OPPM_LIQ = B(LIQ,O)/BP(LIQ)*1E6


Equilibrated composition of the liquid slag phase, over its stable temperature range.

10-8

10-7

10-6

10-5

10-4

.001

.01

.1

1

Com

posi

tion

in L

iqui

d Sl

ag (g

ram

s / 1

00 g

ram

s of

sys

tem

)

1000 1200 1400 1600 1800 2000

TEMPERATURE_CELSIUS

THERMO-CALC (2006.03.10:12.42) :

Al

Cr

Fe

Mg

Mn

O

P

S

Si

P

S

Si

Al

CrFe

Mg

Mn

O

Slag (S-rich) Slag (O-rich)


.001

.01

.1

1

10

SLA

G M

ass_

Frac

tion

in In

clus

ion

1000 1100 1200 1300 1400 1500 1600 1700 1800

TEMPERATURE_CELSIUS

THERMO-CALC (2006.03.17:12.11) :

Slag (O-rich)


Slag (S-rich)

SLFw = BP(SLAG) / [B-BP(LIQUID)]

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

Dom

inan

t Sla

g Sp

ecie

s (m

ole-

frac

tion)

1000 1200 1400 1600 1800 2000

TEMPERATURE_CELSIUS

THERMO-CALC (2006.03.10:12.51) :

MgO_SiO2 MgO

Fe2S3-Cr2S3

Fe2S3

Cr2S3

Slag (S-rich) Slag (O-rich)



Thermo-Calc SoftwareOrdinary TC CalculationsExample: Heterogeneous Interaction between Liquid Steel and Slag

0

2

4

6

8

10

12

105

Stab

le P

hase

s (g

ram

s)

1450 1500 1550 1600

TEMPERATURE_CELSIUS

THERMO-CALC (2006.01.12:14.39) :

Liquid

Slag

BCC_A2

Ca2O2_SiO2MgO

1 ton of Liquid Steel (Fe-1.2Mn-0.01Si-0.1C wt%)+ 100 kg of Slag (20FeO-8MgO-52CaO-20SiO2 wt%)

Databases: SSOL2 (SGTE Alloys Database v2)+ SLAG2 (TCS Slag Database v2)

100

1000

10000

105

106

107

Stab

le P

hase

s (g

ram

s)1350 1400 1450 1500 1550 1600

TEMPERATURE_CELSIUS

THERMO-CALC (2006.01.12:14.13) :

Liquid

Slag

BCC_A2

MgO

Ca2

O2_

SiO

2

Ca3O3_SiO2

FCC_A1



Equilibrated phase assemblages in the interaction between 1 ton of liquid steel (Fe-1.2Mn-0.01Si-0.1C wt%) and 100 kg of slag (20FeO-8MgO-52CaO-20SiO2 wt%) over the temperature range from 1600 to 1450oC.

Equilibrated phase assemblages in the interaction between 1 ton of liquid steel (Fe-1.2Mn-0.01Si-0.1C wt%) and 100 kg of slag (20FeO-8MgO-52CaO-20SiO2 wt%) over the temperature range from 1600 to 1350oC.


Activities of components in the interaction between 1 ton of liquid steel (Fe-1.2Mn-0.01Si-0.1C wt%) and 100 kg of slag (20FeO-8MgO-52CaO-20SiO2 wt%) over the temperature range from 1600 to 1350oC.

Equilibrated amounts of the liquid steel and slag phases in the interaction between 1 ton of liquid steel (Fe-1.2Mn-0.01Si-0.1C wt%) and 100 kg of slag (20FeO-8MgO-52CaO-20SiO2 wt%) over the temperature range from 1600 to 1350oC. Note: Various components moves among the two phases in different directions (at high temperatures). Other phases form at low temperature range.

10-16

10-14

10-12

10-10

10-8

10-6

10-4

.01

1

Act

iviti

es o

f Sys

tem

Com

pone

nts

(ref

. to

SER

)

1350 1400 1450 1500 1550 1600

TEMPERATURE_CELSIUS

THERMO-CALC (2006.01.12:14.23) :

C

Ca

Fe

Mg

Mn

O

Si



-10

-8

-6

-4

-2

0

2

105Phas

e A

mou

nt, C

ompa

red

to O

rigin

al (g

ram

s)

1350 1400 1450 1500 1550 1600

TEMPERATURE_CELSIUS

THERMO-CALC (2006.01.12:15.09) :

Liquid

Slag

at high-T, gained: dissoved from slagat low-T, loss: forming BCC, FCC & others

at high-T, loss: entering l iquidat low-T, loss: forming oxides, etc.




Composition (mass of components) of the equilibrated Liquid phase in the interaction between 1 ton of liquid steel (Fe-1.2Mn-0.01Si-0.1C wt%) and 100 kg of slag (20FeO-8MgO-52CaO-20SiO2 wt%) over the temperature range from 1600 to 1350oC.

Composition (mass of components) of the equilibrated Slag phase in the interaction between 1 ton of liquid steel (Fe-1.2Mn-0.01Si-0.1C wt%) and 100 kg of slag (20FeO-8MgO-52CaO-20SiO2 wt%) over the temperature range from 1600 to 1350oC.

10-4

.01

1

100

10000

106

108

Liqu

id S

peci

atio

n (g

ram

s)

1350 1400 1450 1500 1550 1600

TEMPERATURE_CELSIUS

THERMO-CALC (2006.01.12:15.29) :

Fe

Ca

Mg

Mn

Si

C

O



10-6

10-4

.01

1

100

10000

106

Slag

Spe

ciat

ion

(gra

ms)

1350 1400 1450 1500 1550 1600

TEMPERATURE_CELSIUS

THERMO-CALC (2006.01.12:15.38) :

Fe

Ca

Mg

Mn

Si

O




Variation of speciation (mass of components) of the equilibrated Liquid phase, compared with the “original” one, in the interaction between 1 ton of liquid steel (Fe-1.2Mn-0.01Si-0.1C wt%) and 100 kg of slag (20FeO-8MgO-52CaO-20SiO2 wt%) over the temperature range from 1600 to 1350oC.

-20

-15

-10

-5

0

5

10

15

20

103Liqu

id S

peci

atio

n (g

ram

s): E

quili

brat

ed -

"Orig

inal

"

1350 1400 1450 1500 1550 1600

TEMPERATURE_CELSIUS

THERMO-CALC (2006.01.12:16.05) :

Fe

Ca

Mg

Mn

SiC

Fe

O

SiCaMg

CO



-35

-30

-25

-20

-15

-10

-5

0

5

10

103

Slag

Spe

ciat

ion

(gra

ms)

: Equ

ilibr

ated

- "O

rigin

al"

1350 1400 1450 1500 1550 1600

TEMPERATURE_CELSIUS

THERMO-CALC (2006.01.12:16.21) :

Fe

Ca

Mn

O

SiMg



Variation of speciation (mass of components) of the equilibrated Slag phase, compared with the “original” one, in the interaction between 1 ton of liquid steel (Fe-1.2Mn-0.01Si-0.1C wt%) and 100 kg of slag (20FeO-8MgO-52CaO-20SiO2 wt%) over the temperature range from 1600 to 1350oC.

Thermo-Calc SoftwareBackground

Thermo-Calc

Applications

Matlab

TQFORTRAN API

C APIMEX API

TCAPI

Matlab Toolbox

For materials property calculations, materials structure predictions and materials process simulations.

TC-iSLAG

Java API

Simulations of Metal-Slag Interactions

Thermo-Calc SoftwareNew Software Tool

Application-orientied software tool for simulations of heterogeneous interactions between metal and slag (also possible with gas).

Applications: Direct calculations of equilibrium state among metals (metallic liquid, alloys), slag (liquid slag and oxide solids) and (possible) gaseous environment. Direct calculations of various slag properties of interests.Direct calculations of formations of certain oxides controlled oxygen partial pressure.Designs of steels/alloys and slags optimal processing of steel/alloy-making processes which involve simple/complex slags.

Thermo-Calc SoftwareNew software: FunctionalityInputs:

– Requirement: a specific single database (similar to SLAG2 and TCMP2), that contains thermodynamic data for various steel phases, liquid steel and slag solutions, as well as for many solids and gaseous mixtures; – A certain amount of a pre-defined slag, and a certain amount of a steel/alloy; – Optionally, a gas (pure or mixture) can be added;

– Temperature-pressure condition.

Outputs:– Equilibria for interactions between the defined steel/alloy (metallic liquid and/or alloy phases) and slag (liquid slag and soldified oxides/silicates), under a given or varied temperature condition; – Various slag properties of interests (such as Cs, Ls, B2, B3, B4, Bells ratio, Base2); – Activities of some important oxides in the system; – Partial pressure of O2 and S2 in the system.

Thermo-Calc SoftwareNew software: Slag Properties

”Slag” = liquid slag only, or siquid slag + solid oxides

Thermo-Calc SoftwareNew software: Accessory Developments

TCSMP - TCS Steel-Making Processing Database(new database under development)

A single database similar to TCMP2 and SLAG2.

API (Java-based API)

GUI (Graphical User Interface)

Thermo-Calc SoftwareNew software: GUI

TC-iSLAG is Java based, so it is possible to be implemented under Windows (current), Linux and UNIX. Its main windows and subsequential windows are simple, flexible and adjustable. Completely GUI-driven; user-friendly interface, and easy/convenient to use.

Thermo-Calc SoftwareNew software: Example 1

Calculation of Complex Heterogeneous Interactionbetween 1 ton of steel and 1 kg of slag

Initial Compositions (wt%) in the Interaction System: Steel: Fe-2Cr-5Ni-0.5Mn-0.5Si-0.5Nb-0.2W-0.05V-0.01Ca-0.02C Slag: 37.2CaO-31.2SiO2-7.4Al2O3-3.7MnO-9Na2O-3CaS2-8.5CaF2

Database: SLAG2

Thermo-Calc SoftwareNew software: Example 1Step 1a: Select a single database:

From already-initialized database

in the TC-iSLAG setup

From a USER-specified data area

Thermo-Calc SoftwareNew software: Example 1Step 1b: Choose a certain type of pre-defined slag (from a USER library): $ Composition in wt%: $ Pure Chemicals: CaO: CaO 100MgO: MgO 100MnO: MnO 100 CrO: CrO 100Cr2O3: Cr2O3 100FeO: FeO 100Fe2O3: Fe2O3 100Fe3O4: Fe3O4 100Na2O: Na2O 100Al2O3: Al2O3 100SiO2: SiO2 100 TiO2: TiO2 100VO2: VO2 100Sulphur: S 100 Phosphorus: P 100 P2O5: P2O5 100 Fluorine: F 100CaF2: CaF2 100$ Simple Minerals:LIME: CaO 100PERICLASE: MgO 100HEMATITE: Fe2O3 100 MAGNETITE: Fe3O4 100 CORUNDUM: Al2O3 100QUARTZ: SiO2 100DOLOMITE: CaO 60 MgO 40OLIVINE: MgO 50 FeO 10 SiO2 40 PYRITE: FeS 100 FLUORIDE: CaF2 100$ Complex Slag Mixtures:MySLAG1: Fe 65 Cr 20 Si 5.3 Al2O3 *MySLAG2: Al2O3 7.4 CaO 37.2 CaF2 8.5 MnO 3.7 Na2O 9 SiO2 *MySLAG3: Al2O3 7.4 CaO 37.2 CaF2 8.5 MnO 3.7 Na2O 9 CaS2 3 SiO2 *MySLAG4: Al2O3 7.4 CaO 37.2 CaF2 8.5 MnO 3.7 Na2O 9 CaS2 3 P2O5 3 SiO2 *

Thermo-Calc SoftwareNew software: Example 1Step 2: Define the interaction system and make the single-point calculation:

How many kilograms of the chosen slag are interacting with steel?How many tunes of initial steel are in the furnace? And its composition (simply adding/deleting alloying elements)? What are the temperature (and pressure) conditions?

Optional Inputs:Gaseous mixture;O2 partial pressure

Then press

Thermo-Calc SoftwareNew software: Example 1Step 3: Check the results from the

single-point calculation:

Stable phases and phase compositions in the interaction system:

More details in the expanded Result windows:

Thermo-Calc SoftwareNew software: Example 1Step 3: Check the calculation results:

Activities of some important oxides in the system; Partial pressure of O2 & S2 in the system:

Various slag properties:

Thermo-Calc SoftwareNew software: Example 1Step 4: Make a STEPPING calculation:

Varied with temperature condition:

Varied with a specific slag or steel composition ???

More axis-variable(s) for a MAPPING calculation ???

Thermo-Calc SoftwareNew software: Other PossibilitiesRemoving un-desired condition(s) and phase(s):

Thermo-Calc SoftwareNew software: Other PossibilitiesManupolating the calculation results:

Thermo-Calc SoftwareNew software: Other PossibilitiesReseting calculation accurancy:

Default:

For more accurant calculations, and for systems with ”dilute” solutes.

New Versions and New Features - RWTH Aachen...

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