TQ_interface couple

issues about thermodynamics and their coupling to MICRESS
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shaojielv
Posts: 92
Joined: Thu Apr 01, 2021 2:16 pm
anti_bot: 333

TQ_interface couple

Post by shaojielv » Wed Mar 09, 2022 2:15 pm

hi,Bernd,
Recently, we purchased thermo-Calc database, so we want to learn how to couple micress and Thermo-Calc through case T011. However, we have encountered a lot of troubles in the process of learning, and their coupling has not been completed for the time being, eg. In case T011, I only changed the storage path, and nothing else changed, but it showed that there was a problem with the simulation, as shown in the figure, and I did not find the cause of the error.
If possible, I hope you can give me some suggestions on TC interface coupling. I would be very grateful to you.
shaojie lyu

ralph
Posts: 151
Joined: Wed Apr 27, 2011 4:42 pm
anti_bot: 333

Re: TQ_interface couple

Post by ralph » Wed Mar 09, 2022 2:34 pm

Hi Shaojielv,

I do not see any figure attached to your post.

However, a typical problem is that the databases used to make the examples GES5 file have a different version than yours.

In the GES_Files folder, you will find an according Thermo-Calc macro file for each GES5 file.
You can modify it and run it with Thermo-Calc as detailed here:
https://docs.micress.rwth-aachen.de/7.1 ... s-overview

T011 uses TCFE9 and MOBFE4 in MICRESS version 7.0. I think the newest from Thermo-Calc are TCFE12 and MOBFE7.

Best,
Ralph

shaojielv
Posts: 92
Joined: Thu Apr 01, 2021 2:16 pm
anti_bot: 333

Re: TQ_interface couple

Post by shaojielv » Wed Mar 09, 2022 2:54 pm

Dear Ralph,
Thank you very much for your prompt reply. I will rebuild Thermocalc macro file according to the web page you gave. Also, if the version does not match, can TQ_interface be coupled? I hope to have more communication with you. Thank you again.
Shaojie law

ralph
Posts: 151
Joined: Wed Apr 27, 2011 4:42 pm
anti_bot: 333

Re: TQ_interface couple

Post by ralph » Wed Mar 09, 2022 2:56 pm

If the versions do not match, you will get a license error while reading the GES5 file with MICRESS.

Best,
Ralph

Edited:
Usually, newer databases are compatible. Of course, it depends on the changes in the database. I think we had no problems with steel databases, yet.

shaojielv
Posts: 92
Joined: Thu Apr 01, 2021 2:16 pm
anti_bot: 333

Re: TQ_interface couple

Post by shaojielv » Wed Mar 09, 2022 3:20 pm

#
#
#
# Automatic 'Driving File' written out by MICRESS.
#
# MICRESS binary
# ==============
# version number: 7.000 (Linux)
# compiled: 11/13/2019
# compiler version: Intel 1600 20160811
# executable architecture: x64
# Thermo-Calc coupling: enabled
# Version: 21
# Link Date: 14-11-2018 09:10:32
# OS Name: Linux
# Build Date:
# Compiler: ifort (IFORT) 16.0.4 20160811
# OpenMP: enabled
# shell: /bin/tcsh
# ('double precision' binary)
#
#
# Language
# ========
# Please select a language: 'English', 'Deutsch' or 'Francais'
English
#
#
# Output Location
# ===============
# Options: [ <directory path>/ ] <base name>
# The default result directory is the driving file location.
Results_Gamma_Alpha/T011_Gamma_Alpha_TQ
# Overwrite files with the same name?
# Options: overwrite write_protected append
# [zipped|not_zipped|vtk]
# [unix|windows|non_native]
overwrite
#
#
# Restart
# =======
# Restart using old results?
# Options: new restart [reset_time | with_flow]
new
#
#
# Geometry
# ========
# Grid size?
# (for 2D calculations: CellsY=1, for 1D calculations: CellsX=1, CellsY=1)
# Cells in X-direction (CellsX):
250
# Cells in Y-direction (CellsY):
1
# Cells in Z-direction (CellsZ):
250
# Cell dimension (grid spacing in micrometers):
# (optionally followed by rescaling factor for the output in the form of '3/4')
0.2500000
#
#
# Model
# =====
# Type of coupling?
# Options: phase concentration [volume_change] temperature temp_cyl_coord
# [stress{U|CE|MC}{1|2|3}] [flow] [flow_coarse] [dislocation]
concentration
# Thermal Conditions
# Options: no_lat_heat no_lat_heat_dsc lat_heat 1d_temp [kin. Coeff.]
# kin. Coeff: Kinetics of latent heat release (default is 0.01)
no_lat_heat
#
#
# Boundary Conditions
# ===================
# Boundary conditions for phase field in each direction
# Options: i (insulation) s (symmetric) p (periodic/wrap-around)
# g (gradient) f (fixed) w (wetting)
# Sequence: W E (S N, if 3D) B T borders
# (X: West-East, Y:South-North, Z:Bottom-Top)
pppp
#
# Boundary conditions for concentration field in each direction
# Options: i (insulation) s (symmetric) p (periodic/wrap-around) g (gradient) f (fixed)
# Sequence: W E (S N, if 3D) B T borders
pppp
#
# Unit-cell model symmetric with respect to the x/y diagonal plane?
# Options: unit_cell_symm no_unit_cell_symm
no_unit_cell_symm
#
#
# Database
# ========
# Is a thermodynamic database to be used?
# Options: database database_verbose database_consistent no_database
database GES_Files/TC_FeCMn
# Which global relinearisation interval shall be used?
# Options: manual from_file none
manual
# Relinearisation interval [s]
1.0000
# Reading GES5 workspace ...
#
#
# Components
# ==========
# Type of concentration?
# Options: atom_percent (at%)
# weight_percent (wt%)
weight_percent
#
# The database contains the following components:
# 1: C
# 2: FE
# 3: MN
#
# A component can be specified by an element symbol,
# user defined name or database index.
# 'end_of_components' will finish the components input.
# Component 0 (main component) ?
2
# FE identified
# Component 1 ?
1
# C identified
# Component 2 ?
3
# MN identified
# Component 3 ?
end_of_components
#
# MICRESS component indexing
# 0 -> FE (database)
# 1 -> C (database)
# 2 -> MN (database)
#
#
# Phases
# ======
#
# Selection of Phases
# -------------------
# The database contains 4 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: CEMENTITE
# 4: FCC_A1
#
# A phase can be specified by the name or index used in the database
# or by a user defined name.
# 'end_of_phases' will finish the phase data input.
#
# Name or database index of phase 0 (matrix phase)
liquid
# Name or database index of phase 1
4
# FCC_A1 identified
# Name or database index of phase 2
2
# BCC_A2 identified
# Name or database index of phase 3
end_of_phases
#
# MICRESS phase indexing
# 0 -> LIQUID (database)
# 1 -> FCC_A1 (database)
# 2 -> BCC_A2 (database)
#
# Input/Output Format for Orientations
# ------------------------------------
# How shall grain orientations be defined?
# Options: angle_2d euler_zxz angle_axis miller_indices quaternion
angle_2d
#
#
# Phase Properties
# ----------------
#
# Phase 0 ( LIQUID )
# ------------------
# Type of molar volume input ?
# Options: constant database [temp_extrapol] [conc_extrapol]
constant
# Value of molar volume ? ([cm**3/mol])
10.0
#
# Phase 1 ( FCC_A1 )
# ------------------
# Simulation of recrystallisation in phase 1 (FCC_A1) ?
# Options: recrystall no_recrystall [verbose|no_verbose]
no_recrystall
# Is phase 1 (FCC_A1) anisotropic ?
# Optionen: isotropic anisotropic faceted_a faceted_b faceted[_c] antifaceted
isotropic
# Should grains of phase 1 (FCC_A1) be reduced to categories?
# Options: categorize no_categorize
no_categorize
# Type of molar volume input ?
# Options: constant database [temp_extrapol] [conc_extrapol]
constant
# Value of molar volume ? ([cm**3/mol])
7.1824
#
# Phase 2 ( BCC_A2 )
# ------------------
# [identical phase number]
# Simulation of recrystallisation in phase 2 (BCC_A2) ?
# Options: recrystall no_recrystall [verbose|no_verbose]
no_recrystall
# Is phase 2 (BCC_A2) anisotropic ?
# Optionen: isotropic anisotropic faceted_a faceted_b faceted[_c] antifaceted
isotropic
# Should grains of phase 2 (BCC_A2) be reduced to categories?
# Options: categorize no_categorize
no_categorize
# Type of molar volume input ?
# Options: constant database [temp_extrapol] [conc_extrapol]
constant
# Value of molar volume ? ([cm**3/mol])
7.2757
#
#
#
# Phase Interactions
# ==================
# Start legacy mode by entering keyword 'phase_interaction' or 'no_phase_interaction'.
# Start terse mode with 2 phase IDs and keyword 'phase_interaction' in one line.
# Finish terse mode input with 'end_phase_interactions'.
#
# 0 (LIQUID) / 1 (FCC_A1)
# -------------------------
# Simulation of interaction between 0 (LIQUID) and 1 (FCC_A1) ?
# Options: phase_interaction no_phase_interaction
# [ standard | particle_pinning[_temperature] | solute_drag ]
# | [ redistribution_control ] or [ no_junction_force | junction_force ]
no_phase_interaction
#
# 0 (LIQUID) / 2 (BCC_A2)
# -------------------------
# Simulation of interaction between 0 (LIQUID) and 2 (BCC_A2) ?
# Options: phase_interaction no_phase_interaction identical phases nb
# [ standard | particle_pinning[_temperature] | solute_drag ]
# | [ redistribution_control ] or [ no_junction_force | junction_force ]
no_phase_interaction
#
# 1 (FCC_A1) / 1 (FCC_A1)
# -------------------------
# Simulation of interaction between 1 (FCC_A1) and 1 (FCC_A1) ?
# Options: phase_interaction no_phase_interaction identical phases nb
# [ standard | particle_pinning[_temperature] | solute_drag ]
# | [ redistribution_control ] or [ no_junction_force | junction_force ]
phase_interaction
# Type of interfacial energy definition between 1 (FCC_A1) and 1 (FCC_A1) ?
# Options: constant temp_dependent
constant
# Interfacial energy between 1 (FCC_A1) and 1 (FCC_A1) ? [J/cm**2]
# [max. value for num. interface stabilisation [J/cm**2]]
2.00000E-05
# Type of mobility definition between FCC_A1 and FCC_A1?
# Options: constant temp_dependent dg_dependent [fixed_minimum]
constant
# Kinetic coefficient mu between FCC_A1 and FCC_A1 [cm**4/(Js)] ?
1.00000E-05
#
# 1 (FCC_A1) / 2 (BCC_A2)
# -------------------------
# Simulation of interaction between 1 (FCC_A1) and 2 (BCC_A2) ?
# Options: phase_interaction no_phase_interaction identical phases nb
# [ standard | particle_pinning[_temperature] | solute_drag ]
# | [ redistribution_control ] or [ no_junction_force | junction_force ]
phase_interaction redistribution_control
# 'DeltaG' options: default
# avg ...[] max ...[J/cm^3] smooth ...[Deg] noise ...[J/cm^3] offset ...[J/cm^3]
avg 0. smooth 45
# I.e.: avg +0.00
# Type of interfacial energy definition between 1 (FCC_A1) and 2 (BCC_A2) ?
# Options: constant temp_dependent
constant
# Interfacial energy between 1 (FCC_A1) and 2 (BCC_A2) ? [J/cm**2]
# [max. value for num. interface stabilisation [J/cm**2]]
2.0000E-05
# Type of mobility definition between FCC_A1 and BCC_A2?
# Options: constant temp_dependent dg_dependent [fixed_minimum]
constant
# Kinetic coefficient mu between FCC_A1 and BCC_A2 [cm**4/(Js)] ?
2.20000E-06
# Which phase diagram is to be used?
# Options: database [local|global[F]|globalG[F]] [start_value_{1|2}]
# linear linearTQ
database global
# Relinearisation interval for interface FCC_A1 / BCC_A2
# Options: automatic manual from_file none
none
# Please specify the redistribution behaviour of each component:
# Format: forward [backward]
# Options: nple para paratq normal [mob_corr] atc [mob_corr] [verbose]
# Component C:
normal
# Component MN:
nple
#
# 2 (BCC_A2) / 2 (BCC_A2)
# -------------------------
# Simulation of interaction between 2 (BCC_A2) and 2 (BCC_A2) ?
# Options: phase_interaction no_phase_interaction identical phases nb
# [ standard | particle_pinning[_temperature] | solute_drag ]
# | [ redistribution_control ] or [ no_junction_force | junction_force ]
phase_interaction
# Type of interfacial energy definition between 2 (BCC_A2) and 2 (BCC_A2) ?
# Options: constant temp_dependent
constant
# Interfacial energy between 2 (BCC_A2) and 2 (BCC_A2) ? [J/cm**2]
# [max. value for num. interface stabilisation [J/cm**2]]
2.00000E-05
# Type of mobility definition between BCC_A2 and BCC_A2?
# Options: constant temp_dependent dg_dependent [fixed_minimum]
constant
# Kinetic coefficient mu between BCC_A2 and BCC_A2 [cm**4/(Js)] ?
1.00000E-05
# Please specify a criterion for the choice
# of the direction of the redistribution model:
# Options: local_velocity average_velocity bottom_temperature
average_velocity
#
#
# Diffusion
# =========
# ["Terse Mode": Each line starts with component number and phase number]
# Options: diagonal|diagonal_dilute [x] multi|multi_plus [y(1..k)]
# x: one of the characters "n", "d", "g", "l", "z", "i", "I", or "f"
# y: chain of "n", "d", "g", "l", "z", or "f" (for each component)
# default: "g" resp. "gggg..."
# Rem: "n":no diffusion, "d": input, "f": T-dep. from file
# "i":infinite, "I": infinite in each grain
# from database: "g": global, "l": local, "z" global z-segmented
# Extra line option: [+b] for grain-boundary diffusion
# Extra line option (prefactor on time step): cushion <0-1>
# Extra line option: infinite_limit_[d|t] (in cm**2/s|K)
# Extra line option: maxfactor_local [real > 1.0] (default: 10.0)
# Extra line option: factor [real > 0.]
# Extra line option: dilute [real >= 0.] (default:1.0)
# Finish input of diffusion data with 'end_diffusion_data'.
#
# How shall diffusion of component C in phase LIQUID be solved?
diagonal n
# How shall diffusion of component C in phase FCC_A1 be solved?
multi gg
# How shall diffusion of component C in phase BCC_A2 be solved?
multi gg
# How shall diffusion of component MN in phase LIQUID be solved?
diagonal n
# How shall diffusion of component MN in phase FCC_A1 be solved?
multi gg
# How shall diffusion of component MN in phase BCC_A2 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]
5.0000

#


//
# Interval for updating diffusion coefficients data? [s]
5.0000

Error: Phase(s) not given in database!
Check phase list for phase(s) 1 (4)

//


There is still such a problem in the simulation process, as shown in bold font in the program, just because of coupling Thermocalc, but I think there should be no problem with the macro DOCUMENT I established, I hope you can help me.


#
# Initial Microstructure
# ======================
# 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?
9
#
# Grain number 1
# --------------
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 1?
51.240
20.970
# Grain radius? [micrometers]
23.360
# Shall grain 1 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Grain number 2
# --------------
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 2?
52.100
47.365
# Grain radius? [micrometers]
25.860
# Shall grain 2 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Grain number 3
# --------------
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 3?
37.130
23.030
# Grain radius? [micrometers]
23.810
# Shall grain 3 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Grain number 4
# --------------
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 4?
3.2450
21.130
# Grain radius? [micrometers]
23.870
# Shall grain 4 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Grain number 5
# --------------
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 5?
13.170
35.485
# Grain radius? [micrometers]
27.020
# Shall grain 5 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Grain number 6
# --------------
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 6?
29.305
12.820
# Grain radius? [micrometers]
27.770
# Shall grain 6 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Grain number 7
# --------------
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 7?
4.7850
31.465
# Grain radius? [micrometers]
25.370
# Shall grain 7 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Grain number 8
# --------------
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 8?
2.1550
2.4900
# Grain radius? [micrometers]
27.945
# Shall grain 8 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Grain number 9
# --------------
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 9?
42.175
4.6100
# Grain radius? [micrometers]
24.150
# Shall grain 9 be stabilized or shall
# an analytical curvature description be applied?
# Options: stabilisation analytical_curvature
stabilisation
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Structure from restart file
# ---------------------------
# Shall grain(s) be replaced by initial structure(s) from a restart file(s) ?
# Options: restart_file | no_restart_file
no_restart_file
#
# Initial Concentrations
# ======================
# How shall initial concentrations be set?
# Options: input equilibrium from_file [phase number]
equilibrium 1
# Initial concentration of component 1 (C) in phase 1 (FCC_A1) ? [wt%]
0.10000
# Initial concentration of component 2 (MN) in phase 1 (FCC_A1) ? [wt%]
1.5000
# Temperature at which the initial equilibrium
# will be calculated? [K]
1100.0
#
#
# Process Conditions
# ==================
#
# Temperature
# -----------
# Type of temperature trend?
# Options: linear linear_from_file profiles_from_file
linear
# Number of connecting points? (integer)
0
# Initial temperature at the bottom? (real) [K]
1023.0
# Temperature gradient in z-direction? [K/cm]
0.0000
# Cooling rate? [K/s]
0.0000
#
# 1D far field for solute diffusion
# ---------------------------------
# Enable one dimensional far field approximation for solute diffusion?
# Options: 1d_far_field 1d_far_field_EW no_1d_far_field
no_1d_far_field
#
# Moving frame
# ------------
# Moving-frame system in z-direction?
# Options: moving_frame no_moving_frame
no_moving_frame
#
#
# 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?
3
#
# Input for seed type 1:
# ----------------------
# Type of 'position' of the seeds?
# Options: bulk region interface triple quadruple front [restrictive]
triple
# Phase of new grains (integer) [unresolved|add_to_grain|split_from_grain]?
2
# Reference phase (integer) [min. and max. fraction (real)]?
1
# Substrate phase [2nd phase in interface]?
1
# Maximum number of new nuclei of seed type 1?
# (set negative for unlimited number)
250
# Grain radius [micrometers]?
0.0000
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
50.000
# Shield effect:
# Shield time [s] [shield phase or group number] ?
50.000
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
5.000
# Nucleation range
# min. nucleation temperature for seed type 1 [K]
0.0000
# max. nucleation temperature for seed type 1 [K]
1200.0
# Time between checks for nucleation? [s]
# Options: constant from_file
constant
# Time interval [s]
1.0100
# Shall random noise be applied?
# Options: nucleation_noise no_nucleation_noise
no_nucleation_noise
#
# Input for seed type 2:
# ----------------------
# Type of 'position' of the seeds?
# Options: bulk region interface triple quadruple front [restrictive]
interface
# Phase of new grains (integer) [unresolved|add_to_grain|split_from_grain]?
2
# Reference phase (integer) [min. and max. fraction (real)]?
1
# Substrate phase [2nd phase in interface]?
# (set to 1 to disable the effect of substrate curvature)
1
# Maximum number of new nuclei of seed type 2?
# (set negative for unlimited number)
500
# Grain radius [micrometers]?
0.0000
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
50.000
# Shield effect:
# Shield time [s] [shield phase or group number] ?
50.000
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
5.000
# Nucleation range
# min. nucleation temperature for seed type 2 [K]
0.0000
# max. nucleation temperature for seed type 2 [K]
1200.0
# Time between checks for nucleation? [s]
# Options: constant from_file
constant
# Time interval [s]
1.0100
# Shall random noise be applied?
# Options: nucleation_noise no_nucleation_noise
no_nucleation_noise
#
# Input for seed type 3:
# ----------------------
# Type of 'position' of the seeds?
# Options: bulk region interface triple quadruple front [restrictive]
bulk
# Phase of new grains (integer) [unresolved|add_to_grain|split_from_grain]?
2
# Reference phase (integer) [min. and max. fraction (real)]?
1
# Which nucleation model shall be used?
# Options: seed_undercooling seed_density [ lognormal_1 | lognormal_2 ]
seed_undercooling
# Maximum number of new nuclei of seed type 3?
# (set negative for unlimited number)
500
# Grain radius [micrometers]?
0.0000
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
50.000
# Shield effect:
# Shield time [s] [shield phase or group number] ?
50.000
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
5.000
# Nucleation range
# min. nucleation temperature for seed type 3 [K]
0.0000
# max. nucleation temperature for seed type 3 [K]
1200.0
# Time between checks for nucleation? [s]
# Options: constant from_file
constant
# Time interval [s]
1.0100
# 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
#
#
# Output
# ======
#
# Output times
# ------------
# Finish input of output times (in seconds) with 'end_of_simulation'
# 'regularly-spaced' outputs can be set with 'linear_step'
# or 'logarithmic_step' and then specifying the increment
# and end value
# ('automatic_outputs' optionally followed by the number
# of outputs can be used in conjuction with 'linear_from_file')
# 'first' : additional output for first time-step
# 'end_at_temperature' : additional output and end of simulation
# at given temperature
linear_step 1.0 6.0
linear_step 2.0 10.0
linear_step 5.0 30.0
linear_step 10.0 100.0
linear_step 25.0 300.0
end_of_simulation
#
# Output files
# ------------
# Selection of the outputs
# [legacy|verbose|terse]
# Finish selection of outputs with 'end_of_outputs'.
terse
out_restart
out_grains
out_phases
out_fraction 1 2
tab_fractions
out_interface
out_driv_force
tab_grains
out_conc
out_conc_phase 1 | 2
out_mobility
tab_lin
tab_log 1.
# out_relin
# out_curvature
# out_velocity
# tab_vnm
# tab_grain_data
# out_temp
# tab_conc
# out_recrystall
# tab_recrystall
# out_disloc
# out_miller
# out_orientation
# tab_orientation ! [rotmat]
end_of_outputs
#
#
# Numerical parameters
# ====================
#
# Phase field solver
# ------------------
# Time-step ?
# Options: fix ...[s] automatic automatic_limited
automatic_limited
# Options: constant from_file
constant
# Limits: (real) min./s, [max./s], [time step factor], [segregation factor]
1.E-4 1.0
#Coefficient for phase-field criterion 1.00
#Coefficient for segregation criterion 0.900
#Number of steps to adjust profiles of initially sharp interfaces [exclude_inactive]?
20
# Type of potential?
# Options: double_obstacle multi_obstacle [no_fd_correction | fd_correction]
# Recommended: multi_obstacle fd_correction
multi_obstacle fd_correction
# Phase minimum?
1.00E-04
# Interface thickness (in cells)?
3.0000
# Coefficient for initial dimension of field iFace
# [minimum usage] [target usage]
0.1
# Coefficient for initial dimension of field nTupel
# [minimum usage] [target usage]
0.1
#
# Concentration solver
# --------------------
# Factor for diffusion time stepping? (0.0 < factor < 1.0)
0.95000
#
# 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 of penalty conditions:
# <penalty>, phase 1, phase2, component number
# List for ternary extrapolation (2 elements + main comp.):
# <interaction>, component 1, component 2
# Switches: <stoich_enhanced_{on|off}> <solubility_{on|off}>
# List of relative criteria on phase composition
# <criterion_higher | criterion_lower>, phase No 1, phase No 2, component No
# List of sublattice order conditions:
# <ordered|disordered>, phase , sublattice 1, sublattice 2
# List of source changes for diffusion data
# <switch_diff_data>, Phase-No., reference phase
# Switch: Add composition sets for calculation of diffusion/volume/enthalpy data
# <diff_comp_sets | vol_comp_sets | enth_comp_sets>, phase list
# End with 'no_more_stoichio' or 'no_stoichio'
no_stoichio
#
#
#
#
# Parallel Execution
# ------------------
Attachments
11.png
11.png (92.41 KiB) Viewed 1253 times

ralph
Posts: 151
Joined: Wed Apr 27, 2011 4:42 pm
anti_bot: 333

Re: TQ_interface couple

Post by ralph » Wed Mar 09, 2022 3:49 pm

Is this the driving file?
Could you post the sections 'components' and 'phase selection' from the scr (standard output) or in file (in the results)?

shaojielv
Posts: 92
Joined: Thu Apr 01, 2021 2:16 pm
anti_bot: 333

Re: TQ_interface couple

Post by shaojielv » Thu Mar 10, 2022 1:59 am

# Components
# ==========
# Type of concentration?
# Options: atom_percent (at%)
# weight_percent (wt%)
weight_percent
#
# The database contains the following components:
# 1: C
# 2: FE
# 3: MN
#
# A component can be specified by an element symbol,
# user defined name or database index.
# 'end_of_components' will finish the components input.
# Component 0 (main component) ?
2
# FE identified
# Component 1 ?
1
# C identified
# Component 2 ?
3
# MN identified
# Component 3 ?
end_of_components
#
# MICRESS component indexing
# 0 -> FE (database)
# 1 -> C (database)
# 2 -> MN (database)
#
#
# Phases
# ======
#
# Selection of Phases
# -------------------
# The database contains 3 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: FCC_A1
#
# A phase can be specified by the name or index used in the database
# or by a user defined name.
# 'end_of_phases' will finish the phase data input.
#
# Name or database index of phase 0 (matrix phase)
liquid
# Name or database index of phase 1
4
# Name or database index of phase 2
2
# BCC_A2 identified
# Name or database index of phase 3
end_of_phases
#
# MICRESS phase indexing
# 0 -> LIQUID (database)
# 1 -> 4
# 2 -> BCC_A2 (database)
#
# Input/Output Format for Orientations
# ------------------------------------
# How shall grain orientations be defined?
# Options: angle_2d euler_zxz angle_axis miller_indices quaternion
angle_2d
#
#
# Phase Properties
# ----------------
#
# Phase 0 ( LIQUID )
# ------------------
# Type of molar volume input ?
# Options: constant database [temp_extrapol] [conc_extrapol]
constant
# Value of molar volume ? ([cm**3/mol])
10.0
#
# Phase 1 ( 4 )
# -------------
# Simulation of recrystallisation in phase 1 (4) ?
# Options: recrystall no_recrystall [verbose|no_verbose]
no_recrystall
# Is phase 1 (4) anisotropic ?
# Optionen: isotropic anisotropic faceted_a faceted_b faceted[_c] antifaceted
isotropic
# Should grains of phase 1 (4) be reduced to categories?
# Options: categorize no_categorize
no_categorize
# Type of molar volume input ?
# Options: constant [temp_extrapol] [conc_extrapol]
constant
# Value of molar volume ? ([cm**3/mol])
7.1824
#
# Phase 2 ( BCC_A2 )
# ------------------
# [identical phase number]
# Simulation of recrystallisation in phase 2 (BCC_A2) ?
# Options: recrystall no_recrystall [verbose|no_verbose]
no_recrystall
# Is phase 2 (BCC_A2) anisotropic ?
# Optionen: isotropic anisotropic faceted_a faceted_b faceted[_c] antifaceted
isotropic
# Should grains of phase 2 (BCC_A2) be reduced to categories?
# Options: categorize no_categorize
no_categorize
# Type of molar volume input ?
# Options: constant database [temp_extrapol] [conc_extrapol]
constant
# Value of molar volume ? ([cm**3/mol])
7.2757
#
#

Thank you so much for your reply, I have bolded the Selection of Phases and Selection of Phases.Looking forward to your answer.

ralph
Posts: 151
Joined: Wed Apr 27, 2011 4:42 pm
anti_bot: 333

Re: TQ_interface couple

Post by ralph » Thu Mar 10, 2022 9:07 am

Hi Shaojie Lyu,

you used an Thermo-Calc phase index which is not in your new GES5 file. This way you will get a user-defined phase with name 4 and later MICRESS cannot find database information for this phase.

See here your GES5 file contents:

Code: Select all

# Selection of Phases
# -------------------
# The database contains 3 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: FCC_A1
#
You chose, resp. did not change, the index for FCC. You can define it like this to avoid such problems.

Code: Select all

# Name or database index of phase 0 (matrix phase)
LIQUID
# Name or database index of phase 1
FCC_A1
# Name or database index of phase 2
BCC_A2
# Name or database index of phase 3
end_of_phases
Best,
Ralph

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