## Geometry of Grain

ripening phenomena, dislocations, grainboundary topology
Kamran
Posts: 12
Joined: Mon Apr 27, 2020 11:51 pm
anti_bot: 333

### Geometry of Grain

Dear Brend

I am engaging with an interesting simulation using MICRESS and I need your help in some items...my initial microstructure comprises tempered cold rolled martensite without considering cementite (in this step and for simplifying simulation and reducing time)...It should be noted that I have considered Martensite as supersaturated Ferrite...I want to see austenite formation from some nucleation sites (triple, bulk and interface) of Ferrite...I have defined 12 grains as deterministic positioning....all the Ferrite grains should be elongated in the rolling direction and having elliptical shape
I am rather confused by run of this code...I do not know what could be actual problem in that and I could not find any template for defining elliptical grains in your samples...your volume 2 user guide is also vague and not clear in this subject...
what about voronoi or description for these grains?
should it be voronoi and stabilisation or no_voronoi and analytical_curvature?

here is grain input paragraph:
# Input data for grain number 1:

# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 1?
5
2.5
# Phase number? (integer)
1

I would be appreciate if you can provide some advices in my problem

ralph
Posts: 116
Joined: Wed Apr 27, 2011 4:42 pm
anti_bot: 333

### Re: Geometry of Grain

Online manual says:
Round grains are defined by their radius, rectangular and elliptic grains by the length along the x and the z-axis.
I am missing length along the axis in your input definition.

I think you can apply Voronoi construction as usual.

"I guess if you define the grains such small (below one cell) that they need a small grain model, the elliptic shape makes no sense anyway. Choose no stabilisation."
Better to say, I do not know whether a small grain model will be applied to elliptic grains or not.

Best,
Ralph

Bernd
Posts: 1250
Joined: Mon Jun 23, 2008 9:29 pm

### Re: Geometry of Grain

Dear Kamran,

If you want to use elliptic grains instead of round grains in order to get non-isotropic initial grain structures, you need to consider the following:
• You still use "voronoi" in the same way as with round grains
• Instead of a single radius (for deterministic grain input) or radius range (for random grain input) you now need to specify a length along x- and z-direction (in 2D-simulations) or a range of lengths along x- and z-direction, respectively.
• you omit input of "stabilisation" or "analytical_curvature", because in case of elliptic grains, the small grain model does not apply anymore
Best wishes
Bernd

Kamran
Posts: 12
Joined: Mon Apr 27, 2020 11:51 pm
anti_bot: 333

### Re: Geometry of Grain

Dear Brend
thank you for your prompt reply...actually, I implemented your advices and here is my code and resulted microstructure ...but I still have a problem to simulate cold rolled martensite because I want them all elongated in one direction (X direction) and stick to each other just like experimental images..could it possible?..if it is possible so could you please give me your valuable opinion to improve my results?
just for information: I have used flash heating as 100 K/s to see austenite formation during high heating rates
I would be appreciate if you can provide me other suggestions which are necessary to consider

#
# Automatic 'Driving File' written out by MICRESS.
#
#
#
# MICRESS binary
# ==============
# version number: 6.300 (Linux)
# compiled: 09/22/2016
# compiler version: Intel 1400 20140120
# executable architecture: x64
# Thermo-Calc coupling: enabled
# Version: 1E1
# OS Name: Linux
# Build Date:
# Compiler: ifort (IFORT) 14.0.2 20140120
# OpenMP: disabled
# shell: /bin/tcsh
# ('double precision' binary)
#
#
# Language settings
# =================
# Please select a language: 'English', 'Deutsch' or 'Francais'
English
#
#
# Flags and settings
# ==================
#
# Geometry
# --------
# Grid size?
# (for 2D calculations: CellsY=1, for 1D calculations: CellsX=1, CellsY=1)
# Cells in X-direction (CellsX):
500
# 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')
0.2
#
# 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]
double_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_Gamma_Alpha/GammaAlphaPearlite_TQ
# 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]
# 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
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 1 2 3
# Average fraction table? ('TabF')
# Options: tab_fractions no_tab_fractions [front_temp] [TabL_steps]
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
no_out_relin
# Interface mobility output? ('mueS')
# Options: out_mobility no_out_mobility
no_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]
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 [component numbers] [element_extensions]
out_conc
# Concentration of reference phase output? ('cPha')
# Options: out_conc_phase no_out_conc_phase
# phase 0 [component numbers (default = all)] | ...
# ... | phase n [component numbers] [element_extensions]
out_conc_phase 3
# Output for phase: 3 Concentrations: All
# Average concentration per phase (and extrema)? ('TabC')
# Options: tab_conc no_tab_conc
tab_conc
# Recrystallisation energy output? ('rex')
# Options: out_recrystall no_out_recrystall
no_out_recrystall
# Recrystallised fraction output? ('TabR')
# Options: tab_recrystall no_tab_recrystall
no_tab_recrystall
# Dislocation density output? ('rhoD')
# Options: out_disloc no_out_disloc
no_out_disloc
# Miller-Indices output? ('mill')
# Options: out_miller no_out_miller
no_out_miller
# Orientation output? ('orie')
# Options: out_orientation no_out_orientation
out_orientation
# Should the orientation-time file be written? ('TabO')
# Options: tab_orientation no_tab_orientation [rotmat]
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 0.25
#
#
# 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
00.25
01.00
linear_step 0.5 2
end_at_temperature 1090
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-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]?
10
#
#
# Phase data
# ==========
# Number of distinct solid phases?
3
#
# 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
#
# Data for phase 3:
# -----------------
# [identical phase number]
# Simulation of recrystallisation in phase 3?
# Options: recrystall no_recrystall [verbose|no_verbose]
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
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?
12

# Input data for grain number 1:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 1?
2.5
1.25
# length along x-direction [micrometers], grain number 1?
5
# length along z-direction [micrometers], grain number 1?
2.5
# 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
elliptic
# Center x,z coordinates [micrometers], grain number 2?
2.5
1.1
# length along x-direction [micrometers], grain number 2?
5
# length along z-direction [micrometers], grain number 2?
2.2
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 3:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 3?
2
1.15
# length along x-direction [micrometers], grain number 3?
4
# length along z-direction [micrometers], grain number 3?
2.3
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 4:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 4?
2.5
1.25
# length along x-direction [micrometers], grain number 4?
5
# length along z-direction [micrometers], grain number 4?
2.5
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 5:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 5?
2.4
1.15
# length along x-direction [micrometers], grain number 5?
4.8
# length along z-direction [micrometers], grain number 5?
2.3
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 6:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 6?
2.5
1.05
# length along x-direction [micrometers], grain number 6?
5
# length along z-direction [micrometers], grain number 6?
2.1
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 7:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 7?
2.5
1.15
# length along x-direction [micrometers], grain number 7?
5
# length along z-direction [micrometers], grain number 7?
2.1
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 8:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 8?
2.4
1.25
# length along x-direction [micrometers], grain number 8?
4.8
# length along z-direction [micrometers], grain number 8?
2.5
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 9:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 9?
2.5
1.25
# length along x-direction [micrometers], grain number 9?
5
# length along z-direction [micrometers], grain number 9?
2.5
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 10:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 10?
2.25
1.2
# length along x-direction [micrometers], grain number 10?
4.5
# length along z-direction [micrometers], grain number 10?
2.4
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 11:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 11?
2.45
1.25
# length along x-direction [micrometers], grain number 11?
4.9
# length along z-direction [micrometers], grain number 11?
2.5
# Should the Voronoi criterion be applied?
# Options: voronoi no_voronoi
voronoi
# Phase number? (integer)
1
#
# Input data for grain number 12:
# Geometry?
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 12?
2.45
1.2
# length along x-direction [micrometers], grain number 12?
4.9
# length along z-direction [micrometers], grain number 12?
2.4
# 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
# 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]
triple
# 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]?
1
# maximum number of new nuclei 1?
5
0.002
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
5
# Shield effect:
# Shield time [s] [shield phase or group number] ?
0.01
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
2
# Nucleation range
# min. nucleation temperature for seed type 1 [K]
950
# max. nucleation temperature for seed type 1 [K]
1083
# Time between checks for nucleation? [s]
# Options: constant from_file
constant
# Time interval [s]
0.01
# 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|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 2?
5
0.002
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
5
# Shield effect:
# Shield time [s] [shield phase or group number] ?
0.01
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
2
# Nucleation range
# min. nucleation temperature for seed type 2 [K]
950
# max. nucleation temperature for seed type 2 [K]
1083
# Time between checks for nucleation? [s]
# Options: constant from_file
constant
# Time interval [s]
0.01
# 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|add_to_grain]?
2
# Reference phase (integer) [min. and max. fraction (real)]?
3
# Substrate phase [2nd phase in interface]?
# (set to 1 to disable the effect of substrate curvature)
1
# maximum number of new nuclei 3?
5
0.000
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
5
# Shield effect:
# Shield time [s] [shield phase or group number] ?
0.01
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
2
# Nucleation range
# min. nucleation temperature for seed type 3 [K]
950
# max. nucleation temperature for seed type 3 [K]
1083
# Time between checks for nucleation? [s]
# Options: constant from_file
constant
# Time interval [s]
0.01
# 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]
bulk
# Phase of new grains (integer) [unresolved|add_to_grain]?
2
# Reference phase (integer) [min. and max. fraction (real)]?
1
# Which nucleation model shall be used?
# Options: seed_undercooling seed_density
seed_undercooling
# maximum number of new nuclei 3?
5
0.002
# Choice of growth mode:
# Options: stabilisation analytical_curvature
stabilisation
# min. undercooling [K] (>0)?
5
# Shield effect:
# Shield time [s] [shield phase or group number] ?
0.01
# Shield distance [micrometers] [ nucleation distance [micrometers] ]?
2
# Nucleation range
# min. nucleation temperature for seed type 3 [K]
950
# max. nucleation temperature for seed type 3 [K]
1083
# Time between checks for nucleation? [s]
# Options: constant from_file
constant
# Time interval [s]
0.01
# 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]
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]
no_phase_interaction
#
# 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]
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]
phase_interaction
# Type of interfacial energy definition between phases 1 and 1?
# Options: constant temp_dependent
constant
# Interfacial energy between phases 1 and 1? [J/cm**2]
# [max. value for num. interface stabilisation [J/cm**2]]
76.000000E-06
# Type of mobility definition between phases 1 and 1?
# Options: constant temp_dependent dg_dependent [fixed_minimum]
constant
# Kinetic coefficient mu between phases 1 and 1 [ min. value ] [cm**4/(Js)] ?
35.0000000E-07
#
# 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 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 smooth +0.0 max +5.00000E+01
# 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]]
72.000000E-06
# 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)] ?
1.00E-02
#
# 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] noise ... [J/cm**3]
avg 0. smooth 45
# I.e.: avg +0.50 smooth +0.0 max +5.00000E+02
# Type of interfacial energy definition between phases 1 and 3?
# Options: constant temp_dependent
constant
# Interfacial energy between phases 1 and 3? [J/cm**2]
# [max. value for num. interface stabilisation [J/cm**2]]
71.000000E-06
# Type of mobility definition between phases 1 and 3?
# Options: constant temp_dependent dg_dependent [fixed_minimum]
constant
# Kinetic coefficient mu between phases 1 and 3 [ min. value ] [cm**4/(Js)] ?
5.0000000E-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]
phase_interaction redistribution_control
# Type of interfacial energy definition between phases 2 and 2?
# Options: constant temp_dependent
constant
# Interfacial energy between phases 2 and 2? [J/cm**2]
# [max. value for num. interface stabilisation [J/cm**2]]
76.000000E-06
# Type of mobility definition between phases 2 and 2?
# Options: constant temp_dependent dg_dependent [fixed_minimum]
constant
# Kinetic coefficient mu between phases 2 and 2 [ min. value ] [cm**4/(Js)] ?
5.00000000E-8
#
# 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] noise ... [J/cm**3]
avg 0. smooth 45
# I.e.: avg +0.50 smooth +0.0 max +5.00000E+02
# Type of interfacial energy definition between phases 2 and 3?
# Options: constant temp_dependent
constant
# Interfacial energy between phases 2 and 3? [J/cm**2]
# [max. value for num. interface stabilisation [J/cm**2]]
67.000000E-06
# Type of mobility definition between phases 2 and 3?
# Options: constant temp_dependent dg_dependent [fixed_minimum]
constant
# Kinetic coefficient mu between phases 2 and 3 [ min. value ] [cm**4/(Js)] ?
1.00E-02
#
# 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)
2
# 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)
# Extra line option: factor [real > 0.]
# Finish input of diffusion data with 'end_diffusion_data'.
#
# How shall diffusion of component 1 in phase 0 be solved?
no_diff
# How shall diffusion of component 1 in phase 1 be solved?
diff
# Diff.-coefficient:
# Prefactor? (real) [cm**2/s]
2.2
# Activation energy? (real) [J/mol]
1.2E+5

# How shall diffusion of component 1 in phase 2 be solved?
diff
# Diff.-coefficient:
# Prefactor? (real) [cm**2/s]
0.15
# Activation energy? (real) [J/mol]
1.5E+5
# How shall diffusion of component 1 in phase 3 be solved?
database_global
# How shall diffusion of component 2 in phase 0 be solved?
no_diff
# How shall diffusion of component 2 in phase 1 be solved?
diff
# Diff.-coefficient:
# Prefactor? (real) [cm**2/s]
0.123
# Activation energy? (real) [J/mol]
1E+6
# How shall diffusion of component 2 in phase 2 be solved?
diff
# Diff.-coefficient:
# Prefactor? (real) [cm**2/s]
0.15
# Activation energy? (real) [J/mol]
1.4000E+05
# How shall diffusion of component 2 in phase 3 be solved?
database_global
#
# How shall the interval for updating diffusion coefficients
# data be set?
# Options: constant from_file
constant
# Interval for updating diffusion coefficients data? [s]
0.1
#
#
#
# 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'
stoich_enhanced_on
3 1 2
no_stoichio
#
#
# In phase 3 components 1 and 2 are defined enhanced stoichiometric.
#
#
# Is a thermodynamic database to be used?
# Options: database database_verbose no_database
database GES_Files/FeCMn
#
# Which global relinearisation mode shall be used?
# Options: manual from_file none
manual 1.0000
# 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 global
# Relinearisation mode for interface 1 / 2
# Options: automatic manual from_file none
none
normal mob_corr
nple
# Input of the phase diagram of phase 1 and phase 3:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global|globalF][start_value_{1|2}] linear linearTQ
database global
# Relinearisation mode for interface 1 / 3
# Options: automatic manual from_file none
none
# Input of the phase diagram of phase 2 and phase 3:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global|globalF][start_value_{1|2}] linear linearTQ
database global
# Relinearisation mode for interface 2 / 3
# Options: automatic manual from_file none
none
#
# Please specify a criterion for the direction
# of the direction of the redistribution model:
# Options: local_velocity average_velocity bottom_temperature
bottom_temperature
#
# Index relations between TC and MICRESS
# --------------------------------------
# The database contains the following components:
# 1: C
# 2: FE
# 3: MN
# Specify relation between component indices Micress -> TC!
# The main component has in MICRESS the index 0
# Thermo-Calc index of (MICRESS) component 0?
2
# Thermo-Calc index of (MICRESS) component 1?
1
# Thermo-Calc index of (MICRESS) component 2?
3
# 0 -> FE
# 1 -> C
# 2 -> MN
# The database contains 4 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: CEMENTITE
# 4: FCC_A1
# Specify relation between phase indices Micress -> TC!
# The matrix phase has in MICRESS the index 0
# Thermo-Calc index of the (MICRESS) phase 1?
2
# Thermo-Calc index of the (MICRESS) phase 2?
4
# Thermo-Calc index of the (MICRESS) phase 3?
3
# 1 -> FCC_A1
# 2 -> BCC_A2
# 3 -> CEMENTITE
# In phase 3 component 1 is really stoichiometric.
#
# Molar volume of (MICRESS) phase 1 (BCC_A2)? [cm**3/mol]
7.2757
# Molar volume of (MICRESS) phase 2 (FCC_A1)? [cm**3/mol]
7.1824
# Molar volume of (MICRESS) phase 3 (CEMENTITE)? [cm**3/mol]
7.0000
# Temperature at which the initial equilibrium
# will be calculated? [K]
940.000
#
#
# Initial concentrations
# ======================
# How shall initial concentrations be set?
# Options: input equilibrium from_file [phase number]
input
# Initial concentration of component 1 (C) in phase 0 ? [wt%]
0.0
# Initial concentration of component 1 (C) in phase 1 (BCC_A2) ? [wt%]
0.2
# Initial concentration of component 1 (C) in phase 2 (FCC) ? [wt%]
0.2
# Initial concentration of component 1 (C) in phase 3 (CEM) ? [wt%]
6.7
# Initial concentration of component 2 (MN) in phase 0 ? [wt%]
0.0
# Initial concentration of component 2 (MN) in phase 1 (BCC_A2) ? [wt%]
3.7
# Initial concentration of component 2 (MN) in phase 2 (FCC) [wt%]
3.7
# Initial concentration of component 2 (MN) in phase 3 (CEM) ? [wt%]
10
#
#
# 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]
940.000
# Temperature gradient in z-direction? [K/cm]
0.0000
# Cooling rate? [K/s]
100.000
# 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
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
#
#
# Other numerical parameters
# ==========================
# Phase minimum?
1.00E-04
# Interface thickness (in cells)?
3.00
#
#
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Bernd
Posts: 1250
Joined: Mon Jun 23, 2008 9:29 pm

### Re: Geometry of Grain

Dear Kamran,

It seems you have positioned all of your grains close to the center of the domain. Instead, they should be distributed all over the domain in order to use the Voronoi construction reasonably.

Perhaps it would be easier to use random distribution instead of deterministic in this case.

Bernd