performing scheil-gulliver (sg) analysis in matcalc · performing scheil-gulliver (sg) analysis in...
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![Page 1: Performing Scheil-Gulliver (SG) analysis in MatCalc · Performing Scheil-Gulliver (SG) analysis in MatCalc (MatCalc 5.62.0013) P. Warczok. Page 2 Outline •Solid phase composition](https://reader033.vdocuments.mx/reader033/viewer/2022051604/6002045b6d4399176a505b1e/html5/thumbnails/1.jpg)
Performing Scheil-Gulliver (SG)analysis in MatCalc
(MatCalc 5.62.0013)
P. Warczok
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Outline
• Solid phase composition after alloy solidification
• Back-diffusion effect
• Primary precipitates
• Modeling of solid-solid transformation
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Solid phase compositionafter alloy solidification
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Solid phase composition
• Experimental observation: Microsegregation in solidified phase
Pudar M. et al., Steel Res. Int. 81 (2010) 372-80
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Solid phase composition
• Theoretical estimation: equilibrium diagram
http://www.sv.vt.edu/classes/MSE2094_NoteBook/96ClassProj/examples/cu-ni.html
(43 wt% Ni)
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Solid phase composition
http://www.sv.vt.edu/classes/MSE2094_NoteBook/96ClassProj/examples/cu-ni.html
Yes, if diffusion in the phases is fast enough…
Are these phase compositions real?
Diffusion in the solid phase is the limiting parameter
• Theoretical estimation: equilibrium diagram
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Solid phase composition
• Theoretical estimation: stepped solidification
CL,1CS,1
http://matcalc.tuwien.ac.at/index.php/documentation/detail.php?id=tutorials;t11&media=tutorials;t11;img;t11_figure1v2.png
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Solid phase composition
• Theoretical estimation: stepped solidification
CL,2
CS,2
CS,1
http://matcalc.tuwien.ac.at/index.php/documentation/detail.php?id=tutorials;t11&media=tutorials;t11;img;t11_figure1v2.png
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Solid phase composition
• Theoretical estimation: stepped solidification
http://matcalc.tuwien.ac.at/index.php/documentation/detail.php?id=tutorials;t11&media=tutorials;t11;img;t11_figure1v2.png
CS,3
CS,2
CS,1 CL,3
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Solid phase composition
• Theoretical estimation: Scheil equation
𝑘 =𝐶𝑆𝐶𝐿
𝐶𝑆
𝐶𝐿
𝐶0
𝑇Liquid
Solid
L+S 𝑓𝑆 = 0
𝑓𝑆 = 1
𝐶𝑆
𝑓𝑆
𝐶𝑆 = 𝑘𝐶0 1 − 𝑓𝑆𝑘−1
𝐶0
𝑥𝑠𝑜𝑙𝑢𝑡𝑒Gulliver G.H., J. Inst. Met. 9 (1913) 120-54 Scheil E., Z. Metall. 34 (1942) 70-72
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Solid phase composition
• Theoretical estimation: Scheil equation
𝐶𝑆
𝑓𝑆
𝐶𝑆 = 𝑘𝐶0 1 − 𝑓𝑆𝑘−1
𝐶0
Pro: Nice analytical solution
Contra: Formula dependent on system
specification
Valid for k = const. !
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What MatCalc does?
http://matcalc.tuwien.ac.at/index.php/documentation/detail.php?id=tutorials;t11&media=tutorials;t11;img;t11_figure1v2.png
Liquid(CL,1) α(CS,1)
• Stepped solidification SG-calculation
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What MatCalc does?
http://matcalc.tuwien.ac.at/index.php/documentation/detail.php?id=tutorials;t11&media=tutorials;t11;img;t11_figure1v2.png
Liquid(CL,1) α(CS,1)
- New equilibrium phase α with solute content CS,1
created
- Liquid composition set to CL,1
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What MatCalc does?
http://matcalc.tuwien.ac.at/index.php/documentation/detail.php?id=tutorials;t11&media=tutorials;t11;img;t11_figure1v2.png
α(CS,2)
α_S(CS,1) Liquid(CL,2)
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What MatCalc does?
α(CS,2)
α_S(CS,1)
http://matcalc.tuwien.ac.at/index.php/documentation/detail.php?id=tutorials;t11&media=tutorials;t11;img;t11_figure1v2.png
Liquid(CL,2)
- Previous α-phase is denoted now α_S
- α_S gets a „dormant“ status (phase fraction and
composition are „frozen“)
- New equilib. phase α with solute content CS,2 created
- Liquid composition set to CL,2
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What MatCalc does?
http://matcalc.tuwien.ac.at/index.php/documentation/detail.php?id=tutorials;t11&media=tutorials;t11;img;t11_figure1v2.png
Liquid(CL,3)
α(CS,3)
α_S(Cα)
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What MatCalc does?
Liquid(CL,3)
α(CS,3)
α_S(Cα)
- α_S formed by merging the previous α_S and
previous α (adding phase fractions)
- α_S composition is evaluated from mass balance of
the merged phases
- „Dormant“ status set to α_S
- New equilib. phase α with solute content CS,3 created
- Liquid composition set to CL,3
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What MatCalc does?
Liquid(CL,3)
α(CS,3)
α_S(Cα)
Technical note
- „α“-phase contains the fraction solidified at the
considered temperature
- „α_S“-phase contains all fractions solidified
before the considered temperature
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Example
• Cu-Ni alloy, 35 wt.% Ni
Temperature [°C] Temperature [°C]P
hase f
racti
on
Ph
ase f
racti
on
Liquid LiquidFCC_A1FCC_A1_S
FCC_A1
Equilibrium calculation SG-calculation
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Example
• Cu-Ni alloy, 35 wt.% Ni
Temperature [°C] Temperature [°C]N
ico
nte
nt
[wt.
%]
Ni
co
nte
nt
[wt.
%]
Liquid Liquid
FCC_A1
FCC_A1_SFCC_A1
Equilibrium calculation SG-calculation
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Back-diffusion effect
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Backdiffusion
• Some elements might bepermitted to equilibrate fast between the liquid and solid phases
• Relevant for interstitial elements(B,C,N) diffuse fast enough on the interstitial lattice
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Backdiffusion
Technical note
„_S“-phase has a „fixed phase fraction flag“ and
constraints on u-fraction of elements with „no“
setting for back-diffusion (it is not „dormant“ any
more)
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Example
• Fe-Mn-C alloy, 3 wt.% Mn, 0.7 wt.% C (Tutorial 11)
Temperature [°C]
Ph
ase f
racti
on
Liquid Liquid
With BD
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Example
• Fe-Mn-C alloy, 3 wt.% Mn, 0.7 wt.% C (Tutorial 11)
C c
on
ten
t[w
t.%
]
Mn
co
nte
nt
[wt.
%]
Temperature [°C] Temperature [°C]
Liquid
Liquid
Liquid with BD
Liquid with BD
FCC_A1_S
FCC_A1_S with BDFCC_A1_S with BD
FCC_A1_S
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Primary precipitates
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Primary precipitates
• Primary precipitates preciptatesformed during the presence of theliquid phase
• Phases coexistent with the liquid phase at the equilibriumcalculation strong candidates forthe primary precipitates
Ni-Cr-Mo-Ti-B-C (0.25 wt.% C)
Equilibrium calculation
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Primary precipitates
• Primary precipitates are preciptatesformed during the presence of theliquid phase
• Phases coexistent with the liquid phase at the equilibriumcalculation are strong candidatesfor the primary precipitates
Ni-Cr-Mo-Ti-B-C (0.1 wt.% C)
Equilibrium calculation
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Primary precipitates
• Primary precipitates are preciptatesformed during the presence of theliquid phase
• Phases coexistent with the liquid phase at the equilibriumcalculation are strong candidatesfor the primary precipitates
• Phases appearing close to theliquidus should be also checked
Fe-Nb-Ti-C-N (Example E20)
Equilibrium calculation
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Primary precipitates
• Primary precipitates are preciptatesformed during the presence of theliquid phase
• Phases coexistent with the liquid phase at the equilibriumcalculation are strong candidatesfor the primary precipitates
• Phases appearing close to theliquidus should be also checked
Fe-Nb-Ti-C-N (Example E20)
SG-calculation
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Modeling of solid-solid transformation
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Solid-solid transformation
• A solid phase might transform toanother solid phase
• Relevant for the peritectic reaction(e.g. δ-ferrite + liquid austenitein steels)
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Solid-solid transformation
• Transformation type (calculation ofthe transformed phase ratio)
• Full equilibrium
• Constrained equilibrium• As „full“, but the back-diffusion
constraints are taken into account
• Avrami type
• Koistinen-Marburger
• Manual ratio• Amounts taken from the table provided
by user (Temperature vs. Amounttransformed)
𝑓 = 1 − 𝑒𝑥𝑝 −𝑘𝑇𝑓𝑟𝑎𝑐𝑛
𝑓 = 1 − 𝑒𝑥𝑝 −𝑛𝑇𝑑𝑖𝑓𝑓
𝑇𝑓𝑟𝑎𝑐 =𝑇 − 𝑇𝑠𝑡𝑜𝑝
𝑇𝑠𝑡𝑎𝑟𝑡 − 𝑇𝑠𝑡𝑜𝑝
𝑇𝑑𝑖𝑓𝑓 = 𝑇𝑠𝑡𝑎𝑟𝑡 − 𝑇
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Solid-solid transformation
• Transformation type (calculation ofthe transformed phase ratio)
• Full equilibrium
• Constrained equilibrium• As „full“, but the back-diffusion
constraints are taken into account
• Avrami type
• Koistinen-Marburger
• Manual ratio• Amounts taken from the table provided
by user (Temperature vs. Amounttransformed)
𝑓 = 1 − 𝑒𝑥𝑝 −𝑘𝑇𝑓𝑟𝑎𝑐𝑛
𝑓 = 1 − 𝑒𝑥𝑝 −𝑛𝑇𝑑𝑖𝑓𝑓
𝑇𝑓𝑟𝑎𝑐 =𝑇 − 𝑇𝑠𝑡𝑜𝑝
𝑇𝑠𝑡𝑎𝑟𝑡 − 𝑇𝑠𝑡𝑜𝑝
𝑇𝑑𝑖𝑓𝑓 = 𝑇𝑠𝑡𝑎𝑟𝑡 − 𝑇
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Solid-solid transformation
Technical note
- The „From“-phase is taken and transformed to
„Equilib phase“-phase (with „_T“-suffix)
- „Equilib phase“ might be created with „Create
equilib phase…“ from parent phase of the „To“-
phase
- „_TS“-phase contains all fractions transformed
before and at the considered temperature
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Solid-solid transformation
Technical note
- The „From“-phase is taken and transformed to
„Equilib phase“-phase (with „_T“-suffix)
- „Equilib phase“ might be created with „Create
equilib phase…“ from parent phase of the „To“-
phase
- „_TS“-phase contains all fractions transformed
before and at the considered temperature
Liquid(CL,1)
BCC_A2
BCC_A2_S
L0 L1 + BCC_A2
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Solid-solid transformation
Technical note
- The „From“-phase is taken and transformed to
„Equilib phase“-phase (with „_T“-suffix)
- „Equilib phase“ might be created with „Create
equilib phase…“ from parent phase of the „To“-
phase
- „_TS“-phase contains all fractions transformed
before and at the considered temperature
Liquid(CL,2)
BCC_A2_S
FCC_A1
L1 L2 + FCC_A1
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Solid-solid transformation
Technical note
- The „From“-phase is taken and transformed to
„Equilib phase“-phase (with „_T“-suffix)
- „Equilib phase“ might be created with „Create
equilib phase…“ from parent phase of the „To“-
phase
- „_TS“-phase contains all fractions transformed
before and at the considered temperature
Liquid(CL,3)
FCC_A1_TS
BCC_A2_S
FCC_A1
FCC_A1_S
L2 L3 + FCC_A1
BCC_A2_S + L2 FCC_A1_TS
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Solid-solid transformation
Fe-Nb-Ti-C-N (Example E20)
Without peritectic transformation With peritectic transformation
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Applications
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What do I get from it?
• Microsegregation limits obtained:• Core composition: Composition of the very first „α“-phase appearing
• Intergranular composition: Composition of the liquid phase for a system withsome defined liquid content
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What do I get from it?
• Example: Cu-Ni alloy, 35 wt.% Ni
Temperature [°C]N
ico
nte
nt
[wt.
%]
Liquid
FCC_A1_SFCC_A1
Temperature [°C]
Ph
ase f
racti
on
LiquidFCC_A1_S
FCC_A1
CoreIntergranular
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What do I get from it?
• Primary precipitate characteristics (if present):• Chemical composition
• Amount (Phase fraction)
Above parameters are taken from the
system with the liquid phase fraction
relevant to the solidification cooling rate
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What do I get from it?
• Example: Fe-Nb-Ti-C-N (Example E20)
- TiN expected as a primary precipitate
- Phase fraction ~1-2*10-5
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Application
• Example: Fe-Nb-Ti-C-N (Example E20&P20)
SG-calculation
- Identifying the compositions of solute-enriched and –depleted region
- Identifying the primary precipitates and their amounts
Precipitation kinetics simulation
- Introduction of the precipitate phases representing the primary precipitates
- Simulations performed for both compositions (solute-enriched and –depleted region)
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•Yao Shan
•Georg Stechauner
Acknowledgments