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
TQ_interface couple
Re: TQ_interface couple
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
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
Re: TQ_interface couple
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
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
Re: TQ_interface couple
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.
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.
Re: TQ_interface couple
#
#
#
# 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
# ------------------
#
#
# 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 (92.41 KiB) Viewed 2971 times
Re: TQ_interface couple
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)?
Could you post the sections 'components' and 'phase selection' from the scr (standard output) or in file (in the results)?
Re: TQ_interface couple
# 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.
# ==========
# 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.
Re: TQ_interface couple
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:
You chose, resp. did not change, the index for FCC. You can define it like this to avoid such problems.
Best,
Ralph
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
#
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
Ralph