Precipitation & growth of intermetallic precipitates
Posted: Tue Feb 06, 2018 10:55 am
Dear Bernd,
I would like to simulate the precipitation of the kappa phase (Fe3AlC) in austenite and B2-phase (NiAl/FeAl) in ferrite in a Fe-Al-Mn-Ni-C duplex steel. I tried to simplify the simulation as far as possible and also varied the cell dimension (0.1um - 0.001um) under consideration of interface width. I've also tried to define the intermetallics as stoichiometric phases keeping different elements as stoichiometric or considering a solublility with no success.
Other modifications I tried so far:
- variation of phase interaction (IF energy/mobility)
- diff-behavior diagonal vs. multi
- redistribution behavior of elements (currently the most senseful is set - in my opinion)
- global vs. local database
I've noted that TC apparently has no diff-coefficient for carbon in kappa, consequently I had to neglect this.
From the error messages I can deduce that apparently the interface FCC/Kappa is causing trouble, but I found no way to troubleshoot this issue.
To start with, I would like to simulate the precipitation of kappa in austenite at 700°C in a Fe-10Al-7Mn-6Ni-1.2C alloy. I defined two grains, a second phase as kappa, which I incorporated from the TCFe8 database. I had to add Mn and Ni to the chemical composition in order to stabilize the FCC phase. Attatched you'll find one of many scripts as an example. I would be grateful for any advice on how to get the simulation running smoothly.
Kind regards,
Carsten
# Flags and settings
# ==================
#
# Geometry
# --------
# Grid size?
# (for 2D calculations: CellsY=1, for 1D calculations: CellsX=1, CellsY=1)
# Cells in X-direction (CellsX):
100
# Cells in Y-direction (CellsY):
1
# Cells in Z-direction (CellsZ):
100
# Cell dimension (grid spacing in micrometers):
# (optionally followed by rescaling factor for the output in the form of '3/4')
0.005
#
# Flags
# -----
# Type of coupling?
# Options: phase concentration temperature temp_cyl_coord
# [stress] [stress_coupled] [flow] [flow_coarse] [dislocation]
concentration
# Type of potential?
# Options: double_obstacle multi_obstacle [fd_correction]
multi_obstacle fd_correction
# Enable one dimensional far field approximation for diffusion?
# Options: 1d_far_field 1d_far_field_EW no_1d_far_field
no_1d_far_field
# Shall an additional 1D field be defined in z direction
# for temperature coupling?
# Options: no_1d_temp 1d_temp 1d_temp_cylinder 1d_temp_polar [kin. Coeff]
# kin. Coeff: Kinetics of latent heat release (default is 0.01)
no_1d_temp
#
# Phase field data structure
# --------------------------
# 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
#
#
# Restart options
# ===============
# Restart using old results?
# Options: new restart [reset_time | structure_only]
new
#
#
# Name of output files
# ====================
# Name of result files?
Results_Kappa/Vxx
# Overwrite files with the same name?
# Options: overwrite write_protected append
# [zipped|not_zipped|vtk]
# [unix|windows|non_native]
overwrite
#
#
# 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
#
#
# Time input data
# ===============
# 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 1.0 300
end_of_simulation
# Time-step?
# Options: fix ...[s] automatic automatic_limited
automatic_limited
# Options: constant from_file
constant
# Limits: (real) min./s, [max./s], [phase-field factor], [segregation factor]
1.E-2 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
#
#
# Phase data
# ==========
# Number of distinct solid phases?
2
#
# Data for phase 1:
# -----------------
# Simulation of recrystallisation in phase 1?
# Options: recrystall no_recrystall [verbose|no_verbose]
no_recrystall
# Is phase 1 anisotrop?
# Options: isotropic anisotropic faceted antifaceted
isotropic
# Should grains of phase 1 be reduced to categories?
# Options: categorize no_categorize
no_categorize
#
# Data for phase 2:
# -----------------
# [identical phase number]
# Simulation of recrystallisation in phase 2?
# Options: recrystall no_recrystall [verbose|no_verbose]
no_recrystall
# Is phase 2 anisotrop?
# Options: isotropic anisotropic faceted antifaceted
isotropic
# Should grains of phase 2 be reduced to categories?
# Options: categorize no_categorize
no_categorize
#
# 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?
2
# Input data for grain number 1:
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 1?
0
0
# Grain radius? [micrometers]
0.35
# 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
# Input data for grain number 2:
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 2?
0.5
0.5
# Grain radius? [micrometers]
0.55
# 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
#
# 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)]?
1
# Substrate phase [2nd phase in interface]?
# (set to 1 to disable the effect of substrate curvature)
1
# maximum number of new nuclei 1?
5
# Grain radius [micrometers]?
0
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
50
# Shield effect:
# Shield time [s] [shield phase or group number] ?
1
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
0.1
# Nucleation range
# min. nucleation temperature for seed type 1 [K]
700
# max. nucleation temperature for seed type 1 [K]
1200.000
# Time between checks for nucleation? [s]
1.000
# 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
#
#
# Phase interaction data
# ======================
#
# Data for phase interaction 0 / 1:
# ---------------------------------
# Simulation of interaction between phase 0 and 1?
# Options: phase_interaction no_phase_interaction
# [standard|particle_pinning[_temperature]|solute_drag]
# | [redistribution_control] or [no_junction_force|junction_force]
no_phase_interaction
#
# Data for phase interaction 0 / 2:
# ---------------------------------
# Simulation of interaction between phase 0 and 2?
# 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
#
# Data for phase interaction 1 / 1:
# ---------------------------------
# Simulation of interaction between phase 1 and 1?
# 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
#
# Data for phase interaction 1 / 2:
# ---------------------------------
# Simulation of interaction between phase 1 and 2?
# 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 ... [degrees] noise ... [J/cm**3]
avg 0. smooth 45
# I.e.: avg +0.00
# Type of interfacial energy definition between phases 1 and 2?
# Options: constant temp_dependent
constant
# Interfacial energy between phases 1 and 2? [J/cm**2]
# [max. value for num. interface stabilisation [J/cm**2]]
2.0000E-04
# Type of mobility definition between phases 1 and 2?
# Options: constant temp_dependent dg_dependent [fixed_minimum]
constant
# Kinetic coefficient mu between phases 1 and 2 [ min. value ] [cm**4/(Js)] ?
1.0000E-07
#
# Data for phase interaction 2 / 2:
# ---------------------------------
# Simulation of interaction between phase 2 and 2?
# 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
#
###########################################################################################
# Concentration data
# ==================
# Number of dissolved constituents? (int)
4
# Type of concentration?
# Options: atom_percent (at%)
# weight_percent (wt%)
weight_percent
#
#
# Diffusion Data
# --------------
# ["Terse Mode": Each line starts with component number and phase number]
# Options: diagonal [x] multi [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 option [+b] for grain-boundary diffusion
# Extra line option (prefactor on time step): cushion <0-1>
# Extra line option: infinite_limit [cm**2/s]
# Extra line option: maxfactor_local [real > 1.0] (default: 10.0)
# Finish input of diffusion data with 'end_diffusion_data'.
#
# How shall diffusion of component 1 in phase 0 be solved?
diagonal n
# How shall diffusion of component 1 in phase 1 be solved?
diagonal l
# How shall diffusion of component 1 in phase 2 be solved?
diagonal l
# How shall diffusion of component 2 in phase 0 be solved?
diagonal n
# How shall diffusion of component 2 in phase 1 be solved?
diagonal l
# How shall diffusion of component 2 in phase 2 be solved?
diagonal l
# How shall diffusion of component 3 in phase 0 be solved?
diagonal n
# How shall diffusion of component 3 in phase 1 be solved?
diagonal l
# How shall diffusion of component 3 in phase 2 be solved?
diagonal l
# How shall diffusion of component 4 in phase 0 be solved?
diagonal n
# How shall diffusion of component 4 in phase 1 be solved?
diagonal l
# How shall diffusion of component 4 in phase 2 be solved?
diagonal n
# How shall the interval for updating diffusion coefficients
# data be set?
# Options: constant from_file
constant
# Interval for updating diffusion coefficients data? [s]
1
###########################################################################################
# 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 4
no_more_stoichio
# In phase 3 components 1 and 4 are defined stoichiometric.
#
# Is a thermodynamic database to be used?
# Options: database database_verbose no_database
database
#
# Name of Thermo-Calc *.GES5 file without extension?
GES_Files/FeCMnAlNi
# Which global relinearisation mode shall be used?
# Options: manual from_file none
manual 1
# Input of the phase diagram of phase 1 and phase 2:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global|globalF][start_value_{1|2}] linear linearTQ
database local linear TQ
# Relinearisation mode for interface 1 / 2
# Options: automatic manual from_file none
manual 1
# Please specify the redistribution behaviour of each component:
# Format: forward [backward]
# Options: nple para paratq normal [mob_corr] atc [mob_corr] [verbose]
# Component 1
# Please specify the redistribution behaviour of each component:
# Format: forward [backward]
# Options: nple para paratq normal [mob_corr] atc [mob_corr] [verbose]
# Component 1
nple
# Component 2
nple
# Component 3
nple
# Component 4
normal mob_corr
#
# Index relations between TC and MICRESS
# --------------------------------------
# The database contains the following components:
# 1: AL
# 2: C
# 3: FE
# 4: MN
# 5: NI
# Specify relation between component indices Micress -> TC!
# The main component has in MICRESS the index 0
# Thermo-Calc index of (MICRESS) component 0?
3
# Thermo-Calc index of (MICRESS) component 1?
1
# Thermo-Calc index of (MICRESS) component 2?
4
# Thermo-Calc index of (MICRESS) component 3?
5
# Thermo-Calc index of (MICRESS) component 4?
2
# 0 -> FE
# 1 -> AL
# 2 -> MN
# 3 -> NI
# 4 -> C
# The database contains 5 phases:
# 1: LIQUID
# 2: B2_VACANCY
# 3: BCC_A2
# 4: FCC_A1
# 5: KAPPA
# Specify relation between phase indices Micress -> TC!
# The matrix phase has in MICRESS the index 0
# Thermo-Calc index of the (MICRESS) phase 1?
4
# Thermo-Calc index of the (MICRESS) phase 2?
5
# 1 -> FCC_A1
# 2 -> KAPPA
#
# Molar volume of (MICRESS) phase 1 (FCC_A1)? [cm**3/mol]
7.70 #results from TC at 700°C
# Molar volume of (MICRESS) phase 2 (KAPPA)? [cm**3/mol]
7.46 #results from TC at 700°C
# Temperature at which the initial equilibrium
# will be calculated? [K]
1473
###########################################################################################
# Initial concentrations
# ======================
# How shall initial concentrations be set?
# Options: input equilibrium from_file [phase number]
equilibrium 1
# Initial concentration of component 1 in phase 1 ? [wt%]
10
# Initial concentration of component 2 in phase 1 ? [wt%]
7
# Initial concentration of component 3 in phase 1 ? [wt%]
6
# Initial concentration of component 4 in phase 1 ? [wt%]
1.2
#
#
# Parameters for latent heat and 1D temperature field
# ===================================================
# Simulate release of latent heat?
# Options: lat_heat lat_heat_3d[matrix phase] no_lat_heat no_lat_heat_dsc
no_lat_heat
#
#
# Boundary conditions
# ===================
# 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]
973
# Temperature gradient in z-direction? [K/cm]
0.0000
# Cooling rate? [K/s]
0.0000
# Moving-frame system in z-direction?
# Options: moving_frame no_moving_frame
no_moving_frame
#
# 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
iiii
#
# 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
iiii
# Unit-cell model symmetric with respect to the x/y diagonal plane?
# Options: unit_cell_symm no_unit_cell_symm
no_unit_cell_symm
#
#
# Other numerical parameters
# ==========================
# Phase minimum?
1.00E-04
# Interface thickness (in cells)?
3
#
#
#
# Number of parallel threads?
# ===========================
4
I would like to simulate the precipitation of the kappa phase (Fe3AlC) in austenite and B2-phase (NiAl/FeAl) in ferrite in a Fe-Al-Mn-Ni-C duplex steel. I tried to simplify the simulation as far as possible and also varied the cell dimension (0.1um - 0.001um) under consideration of interface width. I've also tried to define the intermetallics as stoichiometric phases keeping different elements as stoichiometric or considering a solublility with no success.
Other modifications I tried so far:
- variation of phase interaction (IF energy/mobility)
- diff-behavior diagonal vs. multi
- redistribution behavior of elements (currently the most senseful is set - in my opinion)
- global vs. local database
I've noted that TC apparently has no diff-coefficient for carbon in kappa, consequently I had to neglect this.
From the error messages I can deduce that apparently the interface FCC/Kappa is causing trouble, but I found no way to troubleshoot this issue.
To start with, I would like to simulate the precipitation of kappa in austenite at 700°C in a Fe-10Al-7Mn-6Ni-1.2C alloy. I defined two grains, a second phase as kappa, which I incorporated from the TCFe8 database. I had to add Mn and Ni to the chemical composition in order to stabilize the FCC phase. Attatched you'll find one of many scripts as an example. I would be grateful for any advice on how to get the simulation running smoothly.
Kind regards,
Carsten
# Flags and settings
# ==================
#
# Geometry
# --------
# Grid size?
# (for 2D calculations: CellsY=1, for 1D calculations: CellsX=1, CellsY=1)
# Cells in X-direction (CellsX):
100
# Cells in Y-direction (CellsY):
1
# Cells in Z-direction (CellsZ):
100
# Cell dimension (grid spacing in micrometers):
# (optionally followed by rescaling factor for the output in the form of '3/4')
0.005
#
# Flags
# -----
# Type of coupling?
# Options: phase concentration temperature temp_cyl_coord
# [stress] [stress_coupled] [flow] [flow_coarse] [dislocation]
concentration
# Type of potential?
# Options: double_obstacle multi_obstacle [fd_correction]
multi_obstacle fd_correction
# Enable one dimensional far field approximation for diffusion?
# Options: 1d_far_field 1d_far_field_EW no_1d_far_field
no_1d_far_field
# Shall an additional 1D field be defined in z direction
# for temperature coupling?
# Options: no_1d_temp 1d_temp 1d_temp_cylinder 1d_temp_polar [kin. Coeff]
# kin. Coeff: Kinetics of latent heat release (default is 0.01)
no_1d_temp
#
# Phase field data structure
# --------------------------
# 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
#
#
# Restart options
# ===============
# Restart using old results?
# Options: new restart [reset_time | structure_only]
new
#
#
# Name of output files
# ====================
# Name of result files?
Results_Kappa/Vxx
# Overwrite files with the same name?
# Options: overwrite write_protected append
# [zipped|not_zipped|vtk]
# [unix|windows|non_native]
overwrite
#
#
# 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
#
#
# Time input data
# ===============
# 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 1.0 300
end_of_simulation
# Time-step?
# Options: fix ...[s] automatic automatic_limited
automatic_limited
# Options: constant from_file
constant
# Limits: (real) min./s, [max./s], [phase-field factor], [segregation factor]
1.E-2 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
#
#
# Phase data
# ==========
# Number of distinct solid phases?
2
#
# Data for phase 1:
# -----------------
# Simulation of recrystallisation in phase 1?
# Options: recrystall no_recrystall [verbose|no_verbose]
no_recrystall
# Is phase 1 anisotrop?
# Options: isotropic anisotropic faceted antifaceted
isotropic
# Should grains of phase 1 be reduced to categories?
# Options: categorize no_categorize
no_categorize
#
# Data for phase 2:
# -----------------
# [identical phase number]
# Simulation of recrystallisation in phase 2?
# Options: recrystall no_recrystall [verbose|no_verbose]
no_recrystall
# Is phase 2 anisotrop?
# Options: isotropic anisotropic faceted antifaceted
isotropic
# Should grains of phase 2 be reduced to categories?
# Options: categorize no_categorize
no_categorize
#
# 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?
2
# Input data for grain number 1:
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 1?
0
0
# Grain radius? [micrometers]
0.35
# 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
# Input data for grain number 2:
# Geometry?
# Options: round rectangular elliptic round_inverse
round
# Center x,z coordinates [micrometers], grain number 2?
0.5
0.5
# Grain radius? [micrometers]
0.55
# 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
#
# 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)]?
1
# Substrate phase [2nd phase in interface]?
# (set to 1 to disable the effect of substrate curvature)
1
# maximum number of new nuclei 1?
5
# Grain radius [micrometers]?
0
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
50
# Shield effect:
# Shield time [s] [shield phase or group number] ?
1
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
0.1
# Nucleation range
# min. nucleation temperature for seed type 1 [K]
700
# max. nucleation temperature for seed type 1 [K]
1200.000
# Time between checks for nucleation? [s]
1.000
# 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
#
#
# Phase interaction data
# ======================
#
# Data for phase interaction 0 / 1:
# ---------------------------------
# Simulation of interaction between phase 0 and 1?
# Options: phase_interaction no_phase_interaction
# [standard|particle_pinning[_temperature]|solute_drag]
# | [redistribution_control] or [no_junction_force|junction_force]
no_phase_interaction
#
# Data for phase interaction 0 / 2:
# ---------------------------------
# Simulation of interaction between phase 0 and 2?
# 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
#
# Data for phase interaction 1 / 1:
# ---------------------------------
# Simulation of interaction between phase 1 and 1?
# 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
#
# Data for phase interaction 1 / 2:
# ---------------------------------
# Simulation of interaction between phase 1 and 2?
# 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 ... [degrees] noise ... [J/cm**3]
avg 0. smooth 45
# I.e.: avg +0.00
# Type of interfacial energy definition between phases 1 and 2?
# Options: constant temp_dependent
constant
# Interfacial energy between phases 1 and 2? [J/cm**2]
# [max. value for num. interface stabilisation [J/cm**2]]
2.0000E-04
# Type of mobility definition between phases 1 and 2?
# Options: constant temp_dependent dg_dependent [fixed_minimum]
constant
# Kinetic coefficient mu between phases 1 and 2 [ min. value ] [cm**4/(Js)] ?
1.0000E-07
#
# Data for phase interaction 2 / 2:
# ---------------------------------
# Simulation of interaction between phase 2 and 2?
# 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
#
###########################################################################################
# Concentration data
# ==================
# Number of dissolved constituents? (int)
4
# Type of concentration?
# Options: atom_percent (at%)
# weight_percent (wt%)
weight_percent
#
#
# Diffusion Data
# --------------
# ["Terse Mode": Each line starts with component number and phase number]
# Options: diagonal [x] multi [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 option [+b] for grain-boundary diffusion
# Extra line option (prefactor on time step): cushion <0-1>
# Extra line option: infinite_limit [cm**2/s]
# Extra line option: maxfactor_local [real > 1.0] (default: 10.0)
# Finish input of diffusion data with 'end_diffusion_data'.
#
# How shall diffusion of component 1 in phase 0 be solved?
diagonal n
# How shall diffusion of component 1 in phase 1 be solved?
diagonal l
# How shall diffusion of component 1 in phase 2 be solved?
diagonal l
# How shall diffusion of component 2 in phase 0 be solved?
diagonal n
# How shall diffusion of component 2 in phase 1 be solved?
diagonal l
# How shall diffusion of component 2 in phase 2 be solved?
diagonal l
# How shall diffusion of component 3 in phase 0 be solved?
diagonal n
# How shall diffusion of component 3 in phase 1 be solved?
diagonal l
# How shall diffusion of component 3 in phase 2 be solved?
diagonal l
# How shall diffusion of component 4 in phase 0 be solved?
diagonal n
# How shall diffusion of component 4 in phase 1 be solved?
diagonal l
# How shall diffusion of component 4 in phase 2 be solved?
diagonal n
# How shall the interval for updating diffusion coefficients
# data be set?
# Options: constant from_file
constant
# Interval for updating diffusion coefficients data? [s]
1
###########################################################################################
# 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 4
no_more_stoichio
# In phase 3 components 1 and 4 are defined stoichiometric.
#
# Is a thermodynamic database to be used?
# Options: database database_verbose no_database
database
#
# Name of Thermo-Calc *.GES5 file without extension?
GES_Files/FeCMnAlNi
# Which global relinearisation mode shall be used?
# Options: manual from_file none
manual 1
# Input of the phase diagram of phase 1 and phase 2:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global|globalF][start_value_{1|2}] linear linearTQ
database local linear TQ
# Relinearisation mode for interface 1 / 2
# Options: automatic manual from_file none
manual 1
# Please specify the redistribution behaviour of each component:
# Format: forward [backward]
# Options: nple para paratq normal [mob_corr] atc [mob_corr] [verbose]
# Component 1
# Please specify the redistribution behaviour of each component:
# Format: forward [backward]
# Options: nple para paratq normal [mob_corr] atc [mob_corr] [verbose]
# Component 1
nple
# Component 2
nple
# Component 3
nple
# Component 4
normal mob_corr
#
# Index relations between TC and MICRESS
# --------------------------------------
# The database contains the following components:
# 1: AL
# 2: C
# 3: FE
# 4: MN
# 5: NI
# Specify relation between component indices Micress -> TC!
# The main component has in MICRESS the index 0
# Thermo-Calc index of (MICRESS) component 0?
3
# Thermo-Calc index of (MICRESS) component 1?
1
# Thermo-Calc index of (MICRESS) component 2?
4
# Thermo-Calc index of (MICRESS) component 3?
5
# Thermo-Calc index of (MICRESS) component 4?
2
# 0 -> FE
# 1 -> AL
# 2 -> MN
# 3 -> NI
# 4 -> C
# The database contains 5 phases:
# 1: LIQUID
# 2: B2_VACANCY
# 3: BCC_A2
# 4: FCC_A1
# 5: KAPPA
# Specify relation between phase indices Micress -> TC!
# The matrix phase has in MICRESS the index 0
# Thermo-Calc index of the (MICRESS) phase 1?
4
# Thermo-Calc index of the (MICRESS) phase 2?
5
# 1 -> FCC_A1
# 2 -> KAPPA
#
# Molar volume of (MICRESS) phase 1 (FCC_A1)? [cm**3/mol]
7.70 #results from TC at 700°C
# Molar volume of (MICRESS) phase 2 (KAPPA)? [cm**3/mol]
7.46 #results from TC at 700°C
# Temperature at which the initial equilibrium
# will be calculated? [K]
1473
###########################################################################################
# Initial concentrations
# ======================
# How shall initial concentrations be set?
# Options: input equilibrium from_file [phase number]
equilibrium 1
# Initial concentration of component 1 in phase 1 ? [wt%]
10
# Initial concentration of component 2 in phase 1 ? [wt%]
7
# Initial concentration of component 3 in phase 1 ? [wt%]
6
# Initial concentration of component 4 in phase 1 ? [wt%]
1.2
#
#
# Parameters for latent heat and 1D temperature field
# ===================================================
# Simulate release of latent heat?
# Options: lat_heat lat_heat_3d[matrix phase] no_lat_heat no_lat_heat_dsc
no_lat_heat
#
#
# Boundary conditions
# ===================
# 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]
973
# Temperature gradient in z-direction? [K/cm]
0.0000
# Cooling rate? [K/s]
0.0000
# Moving-frame system in z-direction?
# Options: moving_frame no_moving_frame
no_moving_frame
#
# 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
iiii
#
# 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
iiii
# Unit-cell model symmetric with respect to the x/y diagonal plane?
# Options: unit_cell_symm no_unit_cell_symm
no_unit_cell_symm
#
#
# Other numerical parameters
# ==========================
# Phase minimum?
1.00E-04
# Interface thickness (in cells)?
3
#
#
#
# Number of parallel threads?
# ===========================
4