MICRESS Forum

Hi Bernd,

This is my first write.
I am simulating solidification of stainless steel primary. During simulation, the following error message displayed.

Convergence problem, increasing smallest sitefraction from 1.00E-30
to hardware precision 2.00E-12. You can restore using SET-NUMERICAL-LIMITS

What should I do in order to solve this problem? I hope you to tell me the solution.
Best regards

Hirosaito

Dear Hirosaito,

Welcome to the MICRESS forum!

The error message which you got is an internal Thermo-Calc message which is indicating that in an equilibrium calculation convergence was not possible. This is typically the case when the MICRESS simulation creates unphysical situation with compositions which are too close to 0 or when the total composition balance in a grid point cannot be fulfilled.
In most cases this is due to numerical instabilities during simulation which are caused by bad input parameters or insufficient conditions. Then, typically, this error message will be accompanied by many further error messages from MICRESS. But in some cases, this error message may occur only once at the beginning (e.g. when phase interactions are initialized), and the simulation runs properly afterwards. But, in all cases, it indicated that there exists at least a temporary numerical problem, and it is important to find out why!
Unfortunately, without further information it is not possible to give you a more detailed answer, because any numerical problem which involves thermodynamic calculations can lead to such an error message...

In order to find out the reason in this specific case it is important to know more detais:

1.) Which is the setup of your simulation? Which database is used, which elements and phases are involved? Are the stoichiometric conditions set properly (How to determine the stoichiometric components)? Are the interface mobility values chosen properly (Numerical Parameters)? The best would be if you could paste or attach your input file (driving file) here in this thread!

2.) At which time and in which circumstances does the problem occur? Is is for example when a new phase is appearing the first time, or already during initialisation? Please show us the critical part of the .log file or the screen output!

3.) What did you already try to resolve the problem?

Best wishes

Bernd

Hi Bernd,

Thank you for your reply.

Now, I am simulating 3 varieties, and every job has same error. I use FE-DATA and MOB2. Elements and phases are as follows about 3 jobs.

1→elements: Fe C Si Mn P S Ni Cr Mo phases: Liquid BCC FCC MnS
2→elements: Fe C Si Mn P S Ni Cr 　 phases: Liquid BCC FCC MnS
3→elements: Fe C Si Mn P S Ni Cr 　 phases: Liquid BCC FCC MnS M23C6
I show you one of input files.

# Language settings
# =================
# Please select a language: 'English', 'Deutsch' or 'Francais'
English
#
#
# Flags and settings
# ==================
#
# Geometry
# --------
# Grid size?
# (for 2D calculations: AnzY=1, for 1D calculations: AnzX=1, AnzY=1)
# AnzX:
200
# AnzY:
1
# AnzZ:
2500
# Cell dimension (grid spacing in micrometers):
# (optionally followed by rescaling factor for the output in the form of '3/4')
0.2
#
# Flags
# -----
# Type of coupling?
# Options: phase concentration temperature temp_cyl_coord
# [stress] [stress_coupled] [flow]
concentration
# Type of potential?
# Options: double_obstacle multi_obstacle [fd_correction]
double_obstacle
# Enable one dimensional far field approximation for diffusion?
# Options: 1d_far_field 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]
new
#
#
# Name of output files
# ====================
# Name of result files?
Results_316L_0326-1/316L_0326-1
# Overwrite files with the same name?
# Options: overwrite write_protected append
# [zipped|not_zipped|vtk_zipped|vtk_not_zipped]
# [unix|windows|non_native]
overwrite
#
#
# Selection of the outputs
# ========================
# [legacy|verbose|terse]
# Restart data output? ('rest')
# Options: out_restart no_out_restart [wallclock time, h.]
out_restart
# Grain number output? ('korn')
# Options: out_grains no_out_grains
no_out_grains
# Phase number output? ('phas')
# Options: out_phases no_out_phases [no_interfaces]
out_phases
# Fraction output? ('frac')
# Options: out_fraction no_out_fraction [phase number]
out_fraction 0 1 2
# Average fraction table? ('TabF')
# Options: tab_fractions no_tab_fractions [front_temperature]
tab_fractions
# Interface output? ('intf')
# Options: out_interface no_out_interface [sharp]
out_interface
# Driving-force output? ('driv')
# Options: out_driv_force no_out_driv_force
out_driv_force
# Number of relinearisation output? ('numR')
# Options: out_relin no_out_relin
out_relin
# Interface mobility output? ('mueS')
# Options: out_mobility no_out_mobility
out_mobility
# Curvature output? ('krum')
# Options: out_curvature no_out_curvature
no_out_curvature
# Interface velocity output? ('vel')
# Options: out_velocity no_out_velocity
no_out_velocity
# Should the grain-time file be written out? ('TabK')
# Options: tab_grains no_tab_grains [extra|standard]
no_tab_grains
# Should the 'von Neumann Mullins' output be written out? ('TabN')
# Options: tab_vnm no_tab_vnm
no_tab_vnm
# Should the 'grain data output' be written out? ('TabGD')
# Options: tab_grain_data no_tab_grain_data
no_tab_grain_data
# Temperature output? ('temp')
# Options: out_temp no_out_temp
no_out_temp
# Concentration output? ('conc')
# Options: out_conc no_out_conc [list of comp.]
out_conc
# Concentration of reference phase output? ('cPha')
# Options: out_conc_phase no_out_conc_phase ph_1 [comps.] | ... | ph_n [comps.]
out_conc_phase 0
# Output for phase: 0 Concentrations: All
# Average concentration per phase (and extrema)? ('TabC')
# Options: tab_conc no_tab_conc
tab_conc
# Recrystallisation output? ('rex')
# Options: out_recrystall no_out_recrystall
no_out_recrystall
# Recrystallysed fraction output? ('TabR')
# Options: tab_recrystall no_tab_recrystall
no_tab_recrystall
# Miller-Indices output? ('mill')
# Options: out_miller no_out_miller
no_out_miller
# Orientation output? ('orie')
# Options: out_orientation no_out_orientation
no_out_orientation
# Should the orientation-time file be written out? ('TabO')
# Options: tab_orientation no_tab_orientation
no_tab_orientation
# Linearisation output? ('TabLin')
# Options: tab_lin no_tab_lin
tab_lin
# Should monitoring outputs be written out? ('TabL')
# Options: tab_log [simulation time, s] [wallclock time, min] no_tab_log
tab_log 0.01
#
#
# 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')
linear_step 0.01 1.5
linear_step 0.1 8
end_of_simulation
# Time-step?
# Options: (real) automatic [0<factor_1<=1] [0<=factor_2] [max.] [min.]
# (Fix time steps: just input the value)
automatic 0.9 0.9 1. 5.E-6
# Number of iterations for initialisation?
0
#
#
# Phase data
# ==========
# Number of distinct solid phases?
3
#
# Data for phase 1:
# -----------------
# Simulation of recrystallisation in phase 1?
# Options: recrystall no_recrystall
no_recrystall
# Is phase 1 anisotrop?
# Options: isotropic anisotropic faceted antifaceted
anisotropic
# Crystal symmetry of the phase?
# Options: none xyz_axis cubic hexagonal
cubic
# 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
no_recrystall
# Is phase 2 anisotrop?
# Options: isotropic anisotropic faceted antifaceted
anisotropic
# Crystal symmetry of the phase?
# Options: none xyz_axis cubic hexagonal
cubic
# Should grains of phase 2 be reduced to categories?
# Options: categorize no_categorize
no_categorize
#
# Data for phase 3:
# -----------------
# [identical phase number]
# Simulation of recrystallisation in phase 3?
# Options: recrystall no_recrystall
no_recrystall
# Is phase 3 anisotrop?
# Options: isotropic anisotropic faceted antifaceted
isotropic
# Should grains of phase 3 be reduced to categories?
# Options: categorize no_categorize
no_categorize
#
# Orientation
# -----------
# How shall grain orientations be defined?
# Options: angle_2d
# euler_zxz
# angle_axis
# miller_indices
angle_2d
#
#
# Grain input
# ===========
# Type of grain positioning?
# Options: deterministic random 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?
0
#
#
# Data for further nucleation
# ===========================
# Enable further nucleation?
# Options: nucleation no_nucleation [verbose|no_verbose]
nucleation
# Additional output for nucleation?
# Options: out_nucleation no_out_nucleation
no_out_nucleation
#
# Number of types of seeds?
4
#
# Input for seed type 1:
# ----------------------
# Type of 'position' of the seeds?
# Options: bulk region interface triple quadruple [restrictive]
region
# Minimal value of x-coordinates? [micrometers]
0.0000
# Maximal value of x-coordinates? [micrometers]
0.10000
# Minimal value of z-coordinates? [micrometers]
0.0000
# Maximal value of z-coordinates? [micrometers]
0.10000
# Phase of new grains (integer) [unresolved]?
1
# Reference phase (integer) [min. and max. fraction (real)]?
0
# Which nucleation model shall be used?
# Options: seed_undercooling seed_density
seed_undercooling
# maximum number of new nuclei 1?
5
# Grain radius [micrometers]?
0.00000
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
5.0000
# Determination of nuclei orientations?
# Options: random randomZ fix range parent_relation
fix
# Rotation angle? [Degree]
+0.000
# Shield effect:
# Shield time [s] ?
100.00
# Shield distance [micrometers]?
0.0000
# Nucleation range
# min. nucleation temperature for seed type 1 [K]
1602.000
# max. nucleation temperature for seed type 1 [K]
1708.000
# Time between checks for nucleation? [s]
1.00000E-04
# 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 [restrictive]
interface
# Phase of new grains (integer) [unresolved]?
2
# Reference phase (integer) [min. and max. fraction (real)]?
0
# Substrat phase [2nd phase in interface]?
# (set to 0 to disable the effect of substrate curvature)
1
# maximum number of new nuclei 2?
10000000
# Grain radius [micrometers]?
0.00000
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
5.0000
# Determination of nuclei orientations?
# Options: random randomZ fix range parent_relation
random
# Shield effect:
# Shield time [s] ?
0.10000
# Shield distance [micrometers]?
1.0000
# Nucleation range
# min. nucleation temperature for seed type 2 [K]
0.000000
# max. nucleation temperature for seed type 2 [K]
1693.000
# Time between checks for nucleation? [s]
1.00000E-03
# 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 [restrictive]
interface
# Phase of new grains (integer) [unresolved]?
3
# Reference phase (integer) [min. and max. fraction (real)]?
0
# Substrat phase [2nd phase in interface]?
# (set to 0 to disable the effect of substrate curvature)
0
# maximum number of new nuclei 3?
10000000
# Grain radius [micrometers]?
0.00000
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
5.0000
# Shield effect:
# Shield time [s] ?
0.10000
# Shield distance [micrometers]?
5.0000
# Nucleation range
# min. nucleation temperature for seed type 3 [K]
0.000000
# max. nucleation temperature for seed type 3 [K]
1650.000
# Time between checks for nucleation? [s]
1.00000E-03
# Shall random noise be applied?
# Options: nucleation_noise no_nucleation_noise
no_nucleation_noise
#
# Input for seed type 4:
# ----------------------
# Type of 'position' of the seeds?
# Options: bulk region interface triple quadruple [restrictive]
interface
# Phase of new grains (integer) [unresolved]?
1
# Reference phase (integer) [min. and max. fraction (real)]?
0
# Substrat phase [2nd phase in interface]?
# (set to 0 to disable the effect of substrate curvature)
2
# maximum number of new nuclei 4?
10000000
# Grain radius [micrometers]?
0.00000
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
5.0000
# Determination of nuclei orientations?
# Options: random randomZ fix range parent_relation
random
# Shield effect:
# Shield time [s] ?
0.10000
# Shield distance [micrometers]?
1.0000
# Nucleation range
# min. nucleation temperature for seed type 4 [K]
0.000000
# max. nucleation temperature for seed type 4 [K]
1690.000
# Time between checks for nucleation? [s]
1.00000E-02
# Shall random noise be applied?
# Options: nucleation_noise no_nucleation_noise
no_nucleation_noise
#
# Max. number of simultaneous nucleations?
# ----------------------------------------
# (set to 0 for automatic)
0
#
# Shall metastable small seeds be killed?
# ---------------------------------------
# Options: kill_metastable no_kill_metastable
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]
phase_interaction
# 'DeltaG' options: default
# avg ... [] max ... [J/cm**3] smooth ... [degrees]
avg 0.5 max 100
# I.e.: avg +0.50 smooth +45.0 max +1.00000E+02
# Type of surface energy definition between phases LIQUID and 1?
# Options: constant temp_dependent
constant
# Surface energy between phases LIQUID and 1? [J/cm**2]
1.00000E-05
# Type of mobility definition between phases LIQUID and 1?
# Options: constant temp_dependent dg_dependent
temp_dependent
# File for kinetic coefficient between phases LIQUID and 1?
mue_01_316L
# Is interaction isotropic?
# Options: isotropic anisotropic
anisotropic
# static anisotropy coefficient? (< 1.)
0.30000
# kinetic anisotropy coefficient? (< 1.)
0.30000
#
# 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]
phase_interaction
# 'DeltaG' options: default
# avg ... [] max ... [J/cm**3] smooth ... [degrees]
avg 0.5 max 100
# I.e.: avg +0.50 smooth +45.0 max +1.00000E+02
# Type of surface energy definition between phases LIQUID and 2?
# Options: constant temp_dependent
constant
# Surface energy between phases LIQUID and 2? [J/cm**2]
1.00000E-05
# Type of mobility definition between phases LIQUID and 2?
# Options: constant temp_dependent dg_dependent
temp_dependent
# File for kinetic coefficient between phases LIQUID and 2?
mue_01_316L
# Is interaction isotropic?
# Options: isotropic anisotropic
anisotropic
# static anisotropy coefficient? (< 1.)
0.30000
# kinetic anisotropy coefficient? (< 1.)
0.30000
#
# Data for phase interaction 0 / 3:
# ---------------------------------
# Simulation of interaction between phase 0 and 3?
# Options: phase_interaction no_phase_interaction identical phases nb.
# [standard|particle_pinning[_temperature]|solute_drag|redistribution_control]
phase_interaction
# 'DeltaG' options: default
# avg ... [] max ... [J/cm**3] smooth ... [degrees]
avg 0.5 max 500
# I.e.: avg +0.50 smooth +45.0 max +5.00000E+02
# Type of surface energy definition between phases LIQUID and 3?
# Options: constant temp_dependent
constant
# Surface energy between phases LIQUID and 3? [J/cm**2]
1.00000E-04
# Type of mobility definition between phases LIQUID and 3?
# Options: constant temp_dependent dg_dependent
constant
# Kinetic coefficient mu between phases LIQUID and 3? [cm**4/(Js)]
1.00000E-03
#
# 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]
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]
phase_interaction
# 'DeltaG' options: default
# avg ... [] max ... [J/cm**3] smooth ... [degrees]
avg 0.5 max 500
# I.e.: avg +0.50 smooth +45.0 max +5.00000E+02
# Type of surface energy definition between phases 1 and 2?
# Options: constant temp_dependent
constant
# Surface energy between phases 1 and 2? [J/cm**2]
5.00000E-05
# Type of mobility definition between phases 1 and 2?
# Options: constant temp_dependent dg_dependent
temp_dependent
# File for kinetic coefficient between phases 1 and 2?
mue_12_316L
# Shall misorientation be considered?
# Optionen: misorientation no_misorientation
no_misorientation
# Is interaction isotropic?
# Options: isotropic anisotropic
isotropic
#
# Data for phase interaction 1 / 3:
# ---------------------------------
# Simulation of interaction between phase 1 and 3?
# Options: phase_interaction no_phase_interaction identical phases nb.
# [standard|particle_pinning[_temperature]|solute_drag|redistribution_control]
phase_interaction
# 'DeltaG' options: default
# avg ... [] max ... [J/cm**3] smooth ... [degrees]
avg 0.5 max 500
# I.e.: avg +0.50 smooth +45.0 max +5.00000E+02
# Type of surface energy definition between phases 1 and 3?
# Options: constant temp_dependent
constant
# Surface energy between phases 1 and 3? [J/cm**2]
1.00000E-04
# Type of mobility definition between phases 1 and 3?
# Options: constant temp_dependent dg_dependent
temp_dependent
# File for kinetic coefficient between phases 1 and 3?
mue_13_316L
# Is interaction isotropic?
# Options: isotropic anisotropic
isotropic
#
# 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]
no_phase_interaction
#
# Data for phase interaction 2 / 3:
# ---------------------------------
# Simulation of interaction between phase 2 and 3?
# Options: phase_interaction no_phase_interaction identical phases nb.
# [standard|particle_pinning[_temperature]|solute_drag|redistribution_control]
phase_interaction
# 'DeltaG' options: default
# avg ... [] max ... [J/cm**3] smooth ... [degrees]
avg 0.5 max 500
# I.e.: avg +0.50 smooth +45.0 max +5.00000E+02
# Type of surface energy definition between phases 2 and 3?
# Options: constant temp_dependent
constant
# Surface energy between phases 2 and 3? [J/cm**2]
1.00000E-04
# Type of mobility definition between phases 2 and 3?
# Options: constant temp_dependent dg_dependent
temp_dependent
# File for kinetic coefficient between phases 2 and 3?
mue_13_316L
# Is interaction isotropic?
# Options: isotropic anisotropic
isotropic
#
# Data for phase interaction 3 / 3:
# ---------------------------------
# Simulation of interaction between phase 3 and 3?
# Options: phase_interaction no_phase_interaction identical phases nb.
# [standard|particle_pinning[_temperature]|solute_drag|redistribution_control]
no_phase_interaction
#
#
# Concentration data
# ==================
# Number of dissolved constituents? (int)
8
# Type of concentration?
# Options: atom_percent (at%)
# weight_percent (wt%)
weight_percent
#
# Options: diff no_diff infinite infinite_restricted
# multi database_global database_local
# [+b] for grain-boundary diffusion
# ('multi' can be followed by a string of "n", "d", "g", or "l",
# to describe each contribution: respectively no diffusion,
# user-defined diffusion coefficient, and 'global' or 'local'
# value from database, the default is global values from database).
# Extra line option: Cushion
# How shall diffusion of component 1 in phase 0 be solved?
database_global
# How shall diffusion of component 1 in phase 1 be solved?
multi
# How shall diffusion of component 1 in phase 2 be solved?
multi
# How shall diffusion of component 1 in phase 3 be solved?
no_diff
# How shall diffusion of component 2 in phase 0 be solved?
database_global
# How shall diffusion of component 2 in phase 1 be solved?
multi
# How shall diffusion of component 2 in phase 2 be solved?
multi
# How shall diffusion of component 2 in phase 3 be solved?
no_diff
# How shall diffusion of component 3 in phase 0 be solved?
database_global
# How shall diffusion of component 3 in phase 1 be solved?
multi
# How shall diffusion of component 3 in phase 2 be solved?
multi
# How shall diffusion of component 3 in phase 3 be solved?
no_diff
# How shall diffusion of component 4 in phase 0 be solved?
database_global
# How shall diffusion of component 4 in phase 1 be solved?
multi
# How shall diffusion of component 4 in phase 2 be solved?
multi
# How shall diffusion of component 4 in phase 3 be solved?
no_diff
# How shall diffusion of component 5 in phase 0 be solved?
database_global
# How shall diffusion of component 5 in phase 1 be solved?
multi
# How shall diffusion of component 5 in phase 2 be solved?
multi
# How shall diffusion of component 5 in phase 3 be solved?
no_diff
# How shall diffusion of component 6 in phase 0 be solved?
database_global
# How shall diffusion of component 6 in phase 1 be solved?
multi
# How shall diffusion of component 6 in phase 2 be solved?
multi
# How shall diffusion of component 6 in phase 3 be solved?
no_diff
# How shall diffusion of component 7 in phase 0 be solved?
database_global
# How shall diffusion of component 7 in phase 1 be solved?
multi
# How shall diffusion of component 7 in phase 2 be solved?
multi
# How shall diffusion of component 7 in phase 3 be solved?
no_diff
# How shall diffusion of component 8 in phase 0 be solved?
database_global
# How shall diffusion of component 8 in phase 1 be solved?
multi
# How shall diffusion of component 8 in phase 2 be solved?
multi
# How shall diffusion of component 8 in phase 3 be solved?
no_diff
#
# Interval for updating diffusion coefficients data? [s]
1.00000E-02
#
#
# Phase diagram - input data
# ==========================
#
# List of phases and components which are stoichiometric:
# phase and component(s) numbers
# List of concentration limits:
# <Limits>, phase number and component number
# End with 'no_more_stoichio' or 'no_stoichio'
1 2 3 5 8
2 3 4
no_more_stoichio
#
#
#
#
# Is a thermodynamic database to be used?
# Options: database no_database
database
# Name of Thermo-Calc *.GES5 file without extension?
316L_0326-2
#
# Interval for updating thermodynamic data [s] =
1.00000E-02
# Input of the phase diagram of phase 0 and phase 1:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global] linear linearTQ
database
# Maximal allowed local temperature deviation [K] [Interval [s] ]
-1.0000000000000000
# Input of the phase diagram of phase 0 and phase 2:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global] linear linearTQ
database global
# Maximal allowed local temperature deviation [K] [Interval [s] ]
-1.0000000000000000
# Input of the phase diagram of phase 0 and phase 3:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global] linear linearTQ
database global
# Maximal allowed local temperature deviation [K] [Interval [s] ]
-1.0000000000000000
# Input of the phase diagram of phase 1 and phase 2:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global] linear linearTQ
database global
# Maximal allowed local temperature deviation [K] [Interval [s] ]
-1.0000000000000000
# Input of the phase diagram of phase 1 and phase 3:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global] linear linearTQ
database global
# Maximal allowed local temperature deviation [K] [Interval [s] ]
-1.0000000000000000
# Input of the phase diagram of phase 2 and phase 3:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global] linear linearTQ
database global
# Maximal allowed local temperature deviation [K] [Interval [s] ]
-1.0000000000000000
# The database contains the following components:
# 1: C
# 2: CR
# 3: FE
# 4: MN
# 5: MO
# 6: NI
# 7: P
# 8: S
# 9: SI
# 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?
9
# Thermo-Calc index of (MICRESS) component 3?
4
# Thermo-Calc index of (MICRESS) component 4?
6
# Thermo-Calc index of (MICRESS) component 5?
2
# Thermo-Calc index of (MICRESS) component 6?
8
# Thermo-Calc index of (MICRESS) component 7?
7
# Thermo-Calc index of (MICRESS) component 8?
5
# 0 -> FE
# 1 -> C
# 2 -> SI
# 3 -> MN
# 4 -> NI
# 5 -> CR
# 6 -> S
# 7 -> P
# 8 -> MO
# The database contains 6 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: FCC_A1
# 4: MNS
# Specify relation between phase indices Micress -> TC!
# The matrix phase has in MICRESS the index 0
# Thermo-Calc index of the (MICRESS) phase 0?
3
# Thermo-Calc index of the (MICRESS) phase 1?
1
# Thermo-Calc index of the (MICRESS) phase 2?
2
# Thermo-Calc index of the (MICRESS) phase 3?
4
# 0 -> LIQUID
# 1 -> BCC_A2
# 2 -> FCC_A1
# 3 -> MNS
# In phase 3 components 1, 2, 4, 5, 6, 7 and 8 are really stoichiometric.
#
# Molar volume of (MICRESS) phase 0 (LIQUID)? [cm**3/mol]
8.0000
# Molar volume of (MICRESS) phase 1 (BCC_A2)? [cm**3/mol]
8.0000
# Molar volume of (MICRESS) phase 2 (FCC_A1)? [cm**3/mol]
8.0000
# Molar volume of (MICRESS) phase 3 (MNS)? [cm**3/mol]
8.0000
# Temperature at which the initial equilibrium
# will be calculated? [K]
1708.000
#
#
# Initial concentrations
# ======================
# How shall initial concentrations be set?
# Options: input equilibrium from_file [phase number]
equilibrium
# Initial concentration of component 1 (C) in phase 0 (LIQUID) ? [wt%]
6.50000E-02
# Initial concentration of component 2 (SI) in phase 0 (LIQUID) ? [wt%]
0.68700
# Initial concentration of component 3 (MN) in phase 0 (LIQUID) ? [wt%]
1.2000
# Initial concentration of component 4 (NI) in phase 0 (LIQUID) ? [wt%]
11.601
# Initial concentration of component 5 (CR) in phase 0 (LIQUID) ? [wt%]
18.493
# Initial concentration of component 6 (S) in phase 0 (LIQUID) ? [wt%]
3.90000E-02
# Initial concentration of component 7 (P) in phase 0 (LIQUID) ? [wt%]
4.50000E-02
# Initial concentration of component 8 (MO) in phase 0 (LIQUID) ? [wt%]
2.1100
#
#
# 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]
1698.000
# Temperature gradient in z-direction? [K/cm]
4000.0
# Cooling rate? [K/s]
-100.00
# 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: E W (N S, if 3D) B T borders
ssii
#
# Boundary conditions for concentration field in each direction
# Options: i (insulation) s (symmetric) p (periodic/wrap-around) g (gradient) f (fixed)
# Sequence: E W (N S, if 3D) B T borders
ssii
# 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-06 200
# Interface thickness (in cells)?
3.50
#
#


Interface mobility values have temperature dependence. For example, like this. (phase 0/1 and 0/2)
1800 0.2
1700 0.1
1675 0.05
1665 0.01
0 0.001

Error message followed appeared at early stage of simulation.

try hard phases 0 1 trials: 2 zp= 1124
try hard phases 0 1 trials: 4 zp= 2831
CALFUN:Error4 1 0 1611
CALFUN:Error5 1611
Error 1611 in TQ routine!
time: 5.000000000000004E-002
Error in SolveCCalFunTQ 18
interface between phases 1/ 0
try hard phases 0 1 trials: 6 zp= 5254
CALFUN:Error4 1 0 1611
CALFUN:Error5 1611
Error 1611 in TQ routine!
time: 5.000000000000004E-002
Error in SolveCCalFunTQ 18
interface between phases 1/ 0
try hard phases 0 1 trials: 6 zp= 7476


initialisation failed, error = 1 interface LIQUID F
CC_A1 Calculations: 300
Error 1611 in TQ routine!
time: 5.800000000000004E-002
'Linearisierungsgleichgewicht 2' (SolveCGetLinTQ) 16
interface between phases 0/ 2
initialisation failed, error = 16 interface LIQUID F
CC_A1 Calculations: 300
initialisation failed, error = 1 interface LIQUID F
CC_A1 Calculations: 300
Error 1611 in TQ routine!
time: 5.900000000000002E-002
'Linearisierungsgleichgewicht 2' (SolveCGetLinTQ) 16
interface between phases 0/ 2
initialisation failed, error = 16 interface LIQUID F
CC_A1 Calculations: 300

# Minimum undercooling for stable growth, seed type 2: 1.194238 K [r=0.2000000 mic.]
Error 1611 in TQ routine!
time: 5.900000000000002E-002
'Calculate Undercooling for Nucleation' (spfCalcUndercooling) 19
interface between phases 0/ 2
Error 1611 in TQ routine!
time: 6.000000000000000E-002
'Calculate Undercooling for Nucleation' (spfCalcUndercooling) 19
interface between phases 0/ 2
Error 1611 in TQ routine!
time: 6.000000000000000E-002
'Calculate Undercooling for Nucleation' (spfCalcUndercooling) 19
interface between phases 0/ 2
Error 1611 in TQ routine!

I changed the value in Thermo-Calc, but error is exist.

I'm sorry less information...

Best regards.

Hirosaito

Hi Hirosaito,

if the error messages which you showed appear in this order, then there obviously is already a problem occuring for phase interaction 0/1 before phase 2 is nucleated:

try hard phases 0 1 trials: 2 zp= 1124
try hard phases 0 1 trials: 4 zp= 2831
CALFUN:Error4 1 0 1611
CALFUN:Error5 1611
Error 1611 in TQ routine!
time: 5.000000000000004E-002
Error in SolveCCalFunTQ 18

This could be due to a too high interface mobility or to an incorrect setting of the stoichiometric components (see below).

When nucleation of phase 2 is checked, there is a problem during initialisation of this phase interaction:

initialisation failed, error = 1 interface LIQUID F
CC_A1 Calculations: 300

This could be due to an already "ill" composition in the grid cell where nucleation is checked. You should see this in the outputs for the composition of phase 0 *.c*Pha0 or in the normal composition output .conc*. Another reason could be again the stoichiometric conditions.

I know that defining stoichiometric components in certain stainless steels can be quite difficult. But remember that it is not allowed to define the same components as stoichiometric in phase 1 and phase 2, like you did for component 2 and 3, if the interaction between phase 1 and phase 2 is activated - this will automatically lead to problems during initialisation of this phase interaction!
In such a system, where all elements have a broad solubillty range in all phases (LIQUID, FCC, BCC), the use of the stoichiometric condition for solute redistribution may be necessary to cope with the artefact of "demixing" in the individual binary intersections of the phase diagram. The condition for this "demixing" can be seen in the linearisation parameter in the .log output, which are written upon initialisation of the corresponding phase interactions (How to determine the stoichiometric components).
But not in all cases where this condition is found, problems are occuring, and it is wise to try to use as little stoichiometric conditions as possible. On which basis did you select this set of stoichiometric components?

Another advice is to separate the problems: First try to get the primary phase (BCC) growing correctly with as few as possible stoichiometric conditions. Then, when FCC nucleation is included, deactivate the FCC/BCC interaction in a first step to get FCC/LIQUID running, again with as few as possible stoichiometric components (and without overlap with phase 1!). Then switch on the phase interaction FCC/BCC, but with mobility 0, and so on.
This way it should be possible at least to identify the source of the problem!

For a deeper insight it would be interesting to see the linearisation outputs from the initialisation of the interfaces which are written to the .log file.
If you feel that you do not get any further, please don't worry and send me the .GES5 file together with the other input files (.dri, mobility input files) in a PM, and I will try to run it myself! These multicomponent and high-alloyed stainless steels can be quite difficult...


Bernd