Cr-Ni eutectic alloy simulation

dendritic solidification, eutectics, peritectics,....
lihaoge
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Re: Cr-Ni eutectic alloy simulation

Post by lihaoge » Fri Nov 24, 2017 2:15 pm

Dear Bernd,

Thank you for your reply. I mean when I see the .dri file example Delta_Gamma as:
# The database contains 4 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: CEMENTITE
# 4: FCC_A1
# Specify relation between phase indices Micress -> TC!
# The matrix phase has in MICRESS the index 0
# Thermo-Calc index of the (MICRESS) phase 0?
1
# Thermo-Calc index of the (MICRESS) phase 1?
2
# Thermo-Calc index of the (MICRESS) phase 2?
4
# 0 -> LIQUID
# 1 -> BCC_A2
# 2 -> FCC_A1

I found that CEMENTITE does not link to the phases in the MICRESS. Is that because it neglect diffusion in this phase?

If I want to neglect diffusion in Cr2B-ORTH, should I create the .dri file like:
# The database contains 4 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: Cr2B-ORTH
# 4: FCC_A1
# Specify relation between phase indices Micress -> TC!
# The matrix phase has in MICRESS the index 0
# Thermo-Calc index of the (MICRESS) phase 0?
1
# Thermo-Calc index of the (MICRESS) phase 1?
2
# Thermo-Calc index of the (MICRESS) phase 2?
4
# 0 -> LIQUID
# 1 -> BCC_A2
# 2 -> FCC_A1

And contain 4 phases: Liq, Bcc, Fcc and Cr2B-ORTH in TCFE7, contain 3 phases: Liq, Bcc, Fcc in MOBFE2 when I create .GES5 file? Should I have to define the phase data input, diffusion data input and grain input of Cr2B-ORTH?

lihaoge

Bernd
Posts: 1505
Joined: Mon Jun 23, 2008 9:29 pm

Re: Cr-Ni eutectic alloy simulation

Post by Bernd » Fri Nov 24, 2017 4:50 pm

Dear lihaoge,

the logic is the following:

1.) In MICRESS you decide which phases will be used, i.e. which phases should appear during simulation:

# Phase data
# ==========
# Number of distinct solid phases?
3
#
# Data for phase 1:
# -----------------
...


At this stage, it is not yet defined which phases they are. In the Delta_Gamma_dri example, only Liquid, delta and gamma (i.e. 2 solid phases) are defined because cementite is not part of the simulation. Cementite is only in the .ges5 file because the same file is used for different simulations (Rule: The .ges5 file may contain more phases than needed, but must contain exactly the same elements which are used in MICRESS).
That means if you want Cr2B_ORTH to be part of your simulation, you must define 3 solid phases here).

2.) When creating a .ges5 file, the first step is to define the elements, which must be those used in the MICRESS simulation. Then, for the thermodynamic database, you select the required phases. As I said, you may chose to include more phases than you need - in principle you could even leave all phases defined which are in the database (this would perhaps make the selection in MICRESS a bit more error-prone, and it would increase the size of the .ges5 file and probably somewhat decrease performance). You even can define less phases for the .ges5 file than in MICRESS in the following cases:
- Liquid is not needed in the simulation, and phase number 0 cannot be used in MICRESS for a solid phase (phase 0 has traditionally a special role in MICRESS because it cannot be anisotropic, see example Gamma_Alpha_dri)
- composition sets are automatically added by Thermo-Calc when the "get" command is executed (e.g. FCC_A1#2 for carbides). In MICRESS, each of these composition sets can be used in MICRESS as an independent phase
- you want to have several phases in MICRESS which are linked to the same thermodynamic (=Thermo-Calc) phase
- you want to have a phase in MICRESS which is not included in the thermodynamic database. The interaction of this phase with all other phases must then be described by a linearized phase diagram description (see example GammaAlphaCementite_LinTQ_dri).
(All this is not in your case)

Adding diffusion data from a diffusion database to the .ges5 file is the next optional step. You have to define the same set of elements. You can add diffusion data only to those phases for which you already included thermodynamic data, and of course only if they are available in the diffusion database and also have the same name (and internal definition). Therefore, thermodynamic and diffusion databases must be compatible. Adding diffusion data is optional. However, if you do not do it, you also cannot use those diffusion data in MICRESS.

3.) Then, you define how you use diffusion data in MICRESS ("Diffusion Data" section). In the normal input mode, you are asked for each component in each phase whether you want to have diffusion and whether it should be from database, from file or input as constant Arrhenius law. You should not try to get diffusion data from database if the corresponding data are not included in the .ges5 file.
In terse mode, you only add those elements and phases where you want to have diffusion.

4.) In the next step, you need to link the phases in MICRESS to phases in the .ges5 file.
MICRESS will automatically ask you for each phase which is used by thermodynamic interactions from database or by diffusion, which is the corresponding phase in the .ges5 file. It is possible to use only diffusion data for a phase, while thermodynamic interactions are defined as linearized diagram and do not need thermodynamic data. However, you nevertheless need both the thermodynamic and diffusion data in the .ges5 file (see above in 2)).

In summary, you should include liq, fcc, bcc and Cr2B_ORTH for the thermodynamic data, and liq, fcc, bcc for the diffusion data. In MICRESS you define 3 solid phases (fcc, bcc and Cr2B_ORTH) and link them correspondingly to the thermodynamic phases. In the definition of the diffusion data, you use

diagonal g (old syntax: "database_global") for liquid
multi gg for fcc and bcc, and
diagonal n (old syntax: "no_diff") for Cr2B_ORTH

As MOBFE2 only contains a constant value of 1.E-5 for all elements in liquid, you can also leave the definition for this phase like it was before...

Bernd

lihaoge
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Re: Cr-Ni eutectic alloy simulation

Post by lihaoge » Mon Nov 27, 2017 9:56 am

Dear Bernd,

Thank you for your reply. Now I know the difference between thermodynamic data and diffusion data. Thank you again for your comprehensive reply! I think I should complete my first Cr-Ni eutectic simulation and then think about the ternary eutectic solidification because there are still something confuse me.
Firstly, when I look at the information of _korn.mcr, I found that there is just one nucleus appear and then one phase grow up surrounding the nucleus. It is not the lamellar eutectic microstructure. Maybe I still have to change the grain input or others. In the Data for further nucleation, should I define the Data for further nucleation from 1 to 2? Do you have any ideas about it?
Secondly, I found the result of TQ_Eutectic_korn is different from the MICRESS_examples guide book, is there something wrong?

lihaoge
Attachments
CrNi2.txt
(22.71 KiB) Downloaded 255 times
TQ_Eutectic_korn_mcr.png
TQ_Eutectic_korn_mcr.png (13.61 KiB) Viewed 4826 times
CrNi_Eutectic_korn_mcr3.png
CrNi_Eutectic_korn_mcr3.png (11.5 KiB) Viewed 4826 times

Bernd
Posts: 1505
Joined: Mon Jun 23, 2008 9:29 pm

Re: Cr-Ni eutectic alloy simulation

Post by Bernd » Tue Nov 28, 2017 1:53 am

Dear lihaoge,

I just saw that you defined fcc as stoichiometric - do you have any reason to do so? I guess it would be better to remove that condition:

# Phase diagram - input data
# ==========================
#
# List of phases and components which are stoichiometric:
# phase and component(s) numbers
# List of concentration limits (at%):
# <Limits>, phase number and component number
# List for ternary extrapolation (2 elements + main comp.):
# <interaction>, component 1, component 2
# Switches: <stoich_enhanced_{on|off}> <solubility_{on|off}>
# End with 'no_more_stoichio' or 'no_stoichio'
2 1
no_more_stoichio
# In phase 2 component 1 is defined stoichiometric.
#
#


Apart from that you should play a bit more with parameters to see how the system behaves and how they affect the result. You will get lamellar growth only if your physical setup is within a certain range which is necessary for coupled growth. Parameters to play with are cooling rate and temperature gradient, nucleation conditions, interface energy or grid resolution. You should always try to keep the interface mobility in a reasonable range:

e.g.: here

Bernd

lihaoge
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Re: Cr-Ni eutectic alloy simulation

Post by lihaoge » Mon Dec 04, 2017 12:42 pm

Dear Bernd,

I defined the diffusion data like you said:
# How shall diffusion of component 1 in phase 0 be solved?
diagonal g
# How shall diffusion of component 1 in phase 1 be solved?
multi gg
# How shall diffusion of component 1 in phase 2 be solved?
multi gg
# How shall the interval for updating diffusion coefficients data be set?
# Options: constant from_file
constant
# Interval for updating diffusion coefficients data? [s]
0.05

But the MICRESS display that:

# How shall diffusion of component 1 in phase 2 be solved?
multi gg
In leseConc answer =multi gg
Input error in routine leseConc

It seems that the answer "multi gg" is not right?

Another question is that I saw you said "create an initial lamellar structure by defining initial grains of alternating phases at the bottom of the domain which overlap ". Could you please check my grain input and data for further nucleation to see whether I have created an initial lamellar structure?

# Grain input
# ===========
# Type of grain positioning?
# Options: deterministic random [deterministic_infile] from_file
deterministic
# NB: the origin of coordinate system is the bottom left-hand corner,
# all points within the simulation domain having positive coordinates.
# Number of grains at the beginning?
1
# Input data for grain number 1:
# Geometry?
# Options: round rectangular elliptic
round
# Center x,z coordinates [micrometers], grain number 1?
0.500000
0.500000
# Grain radius? [micrometers]
0.00000
# Shall grain 1 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion?
# Options: voronoi no_voronoi
no_voronoi # dummy!
# Phase number? (integer)
1
# Rotation angle? [Degree]
0.000000000000000E+000
#
#
# Data for further nucleation
# ===========================
# Enable further nucleation?
# Options: nucleation nucleation_symm no_nucleation [verbose|no_verbose]
nucleation
# Additional output for nucleation?
# Options: out_nucleation no_out_nucleation
no_out_nucleation
#
# Number of types of seeds?
1
#
# Input for seed type 1:
# ----------------------
# Type of 'position' of the seeds?
# Options: bulk region interface triple quadruple [restrictive]
interface
# Phase of new grains (integer) [unresolved|add_to_grain]?
2
# Reference phase (integer) [min. and max. fraction (real)]?
0
# Substrate phase [2nd phase in interface]?
# (set to 0 to disable the effect of substrate curvature)
1
# maximum number of new nuclei 1?
5
# Grain radius [micrometers]?
0.00000
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
3.0000
# Determination of nuclei orientations?
# Options: random randomZ fix range parent_relation
parent_relation
# Minimal value of rotation angle? [Degree]
-5.000
# Maximal value of rotation angle? [Degree]
+5.000
# Shield effect:
# Shield time [s] [shield phase or group number] ?
0.1
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
3
# Shall categorization be applied to this seed type?
# Options: categorize {Number} no_categorize
categorize 36
# Nucleation range
# min. nucleation temperature for seed type 1 [K]
0.000000
# max. nucleation temperature for seed type 1 [K]
1540.000
# Time between checks for nucleation? [s]
5.00000E-02
# Shall random noise be applied?
# Options: nucleation_noise no_nucleation_noise
no_nucleation_noise
#
# Max. number of simultaneous nucleations?
# ----------------------------------------
# (set to 0 for automatic)
0
#
# Shall metastable small seeds be killed?
# ---------------------------------------
# Options: kill_metastable no_kill_metastable
no_kill_metastable

Thank you very much!
Best regards!

Bernd
Posts: 1505
Joined: Mon Jun 23, 2008 9:29 pm

Re: Cr-Ni eutectic alloy simulation

Post by Bernd » Mon Dec 04, 2017 2:14 pm

Dear lihaoge,

The "multi" keyword should be followed by as many characters as there are dissolved elements. As you have a binary system (Cr-Ni) with only one dissolved component, it should read "multi g" - sorry, I told you wrongly...
You can also omit the "g" completely because it is default.

You cannot have "initial grains of alternating phases at the bottom of the domain" by defining only one single grain in the grain input section ;)

Bernd

lihaoge
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Re: Cr-Ni eutectic alloy simulation

Post by lihaoge » Tue Dec 05, 2017 12:24 pm

Dear Bernd

Thanks very very much for your constructive guides. I have implemented your advises to define more than one grain in the grain input section and changed the surface energy and mobility. And there is some thing strange.
I have checked the simulation process. I fould the fraction liquid go up, such as follows:
# Simulation Temperature Fraction Fraction Fraction
# time [s] [K] Liquid Phase 1 Phase 2
0.00000 1615.00000 0.96656653 0.01431142 0.01912206
1.000000E-02 1614.90000 0.99964216 0.00017063 0.00018721
2.000000E-02 1614.80000 0.99964677 0.00016877 0.00018446
3.000000E-02 1614.70000 0.99965308 0.00016240 0.00018452
4.000000E-02 1614.60000 0.99966177 0.00016045 0.00017778
5.000000E-02 1614.50000 0.99966406 0.00016063 0.00017531
6.000000E-02 1614.40000 0.99966609 0.00015876 0.00017515
7.000000E-02 1614.30000 0.99966798 0.00015678 0.00017524
8.000000E-02 1614.20000 0.99966997 0.00015485 0.00017518
9.000000E-02 1614.10000 0.99967317 0.00015476 0.00017207
0.100000 1614.00000 0.99967625 0.00015158 0.00017217
0.110000 1613.90000 0.99967822 0.00014984 0.00017195
0.120000 1613.80000 0.99968260 0.00014802 0.00016938
0.130000 1613.70000 0.99968749 0.00014625 0.00016626
0.140000 1613.60000 0.99968913 0.00014433 0.00016655
0.150000 1613.50000 0.99969125 0.00014245 0.00016630
0.160000 1613.40000 0.99969578 0.00013779 0.00016643
0.170000 1613.30000 0.99969793 0.00013590 0.00016617
0.180000 1613.20000 0.99969793 0.00013587 0.00016620
0.190000 1613.10000 0.99969945 0.00013427 0.00016628
0.200000 1613.00000 0.99970153 0.00013230 0.00016617
0.210000 1612.90000 0.99970302 0.00013049 0.00016648
0.220000 1612.80000 0.99970325 0.00013040 0.00016635
0.230000 1612.70000 0.99970575 0.00013052 0.00016373
0.240000 1612.60000 0.99970557 0.00013043 0.00016400
0.250000 1612.50000 0.99970554 0.00013050 0.00016396
0.260000 1612.40000 0.99970582 0.00013044 0.00016374
0.270000 1612.30000 0.99970542 0.00013047 0.00016411

I do not know why this happened and how to solve it. Is it because of the wrong value of surface energy and mobility? Should I close the data for phase interaction 1 / 1 and 2 / 2?
Attachments
CrNi_Eutectic_in.txt
(27.1 KiB) Downloaded 272 times
CrNi_Eutectic_phas_mcr1.png
CrNi_Eutectic_phas_mcr1.png (10.52 KiB) Viewed 4812 times
CrNi_Eutectic_phas_mcr.png
CrNi_Eutectic_phas_mcr.png (11.2 KiB) Viewed 4812 times

Bernd
Posts: 1505
Joined: Mon Jun 23, 2008 9:29 pm

Re: Cr-Ni eutectic alloy simulation

Post by Bernd » Tue Dec 05, 2017 3:49 pm

Dear lihaoge,

you have chosen interface energies which are five orders of magnitude higher than normal - why do you do that?
This means that curvature undercooling is correspondingly high, and your lamellae simply melt away.

You should avoid to make more than one modification of the input file each time, otherwise you do not know which change makes the difference.

Bernd

lihaoge
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Re: Cr-Ni eutectic alloy simulation

Post by lihaoge » Mon Dec 18, 2017 11:31 am

Dear Bernd

MICRESS shows this question when I define the .dri file. Do you know why? Is that something wrong about .GES5 file? Thank you for always answering these simple questions for me.

lihaoge
Attachments
CrNi_in.txt
(24.3 KiB) Downloaded 280 times
642767008.jpg
642767008.jpg (164.26 KiB) Viewed 4772 times

ralph
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Re: Cr-Ni eutectic alloy simulation

Post by ralph » Mon Dec 18, 2017 12:01 pm

Weired ...
Can you check if the in-file you posted is really the same as your driving file you produced this error with ?

Ralph

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