Flash heating

solid-solid phase transformations, influence of stresses and strains
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Kamran
Posts: 12
Joined: Mon Apr 27, 2020 11:51 pm
anti_bot: 333

Flash heating

Post by Kamran » Sat Dec 19, 2020 8:47 am

Dear Brend,

I am a fresh user in the field of phase field modeling and MICRESS. I have a plan to simulate flash annealing treatment at heating rate of 100 K/s and for my material with chemical composition as Fe-0.2C-3.7Mn. actually, I want to simulate reversion treatment for solid transformation from fully cold rolled martensite to reverted austenite. so, I defined two phase: martensite (presumed as supper saturated ferrite) and austenite.
I have selected 5 grains for this simulation to see the changes in the Z direction (optionally), for this purpose I used a pre-file and I have changed the content as my work (like Gamma-Alpha (dri) friles). but I have severe problem in the running comes out from *grain input* section, I don't know what is the problem?.... :cry:
Thermodynamic data and geometry of the grains adopted from previous literatures like Militzer's work ( https://doi.org/10.3139/146.110307 ).
I tried round, rectangular, elliptic and etc for shape of these grains but my problem still remains...I should say there is not any recrystallization in my work and I want to know only abut nucleation of austenite on martensitic matrix (I presume that as supersaturated ferrite) and covering that at high heating rate.
I would be appreciate if you help me to solve my problem. :roll:
here is the code:



#
# 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
# Link Date: 16-12-2015 15:03:59
# 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):
250
# Cells in Y-direction (CellsY):
1
# Cells in Z-direction (CellsZ):
500
# Cell dimension (grid spacing in micrometers):
# (optionally followed by rescaling factor for the output in the form of '3/4')
0.04
#
# 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]
0.01
#
#
# Restart options
# ===============
# Restart using old results?
# Options: new restart [reset_time | structure_only]
new
#
#
# Name of output files
# ====================
# Name of result files?
Results_ReX/ReX_random2
# 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 0.1 2
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?
2
#
# Data for phase 1:
# -----------------
# Simulation of recrystallisation in phase 1?
# Options: recrystall no_recrystall [verbose|no_verbose]
no_recrystall
# Which recrystallisation model?
# Is phase 1 anisotrop?
# Options: isotropic anisotropic faceted antifaceted
anisotropic
# Crystal symmetry of the phase?
# Options: none cubic hexagonal tetragonal orthorhombic
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 [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
#
#
# Orientation
# -----------------
# Options: angle_2d euler_zxz angle_axis miller_indices quaternion
angle_2d
#
#
# Grain input
# ===========
# Type of grain positioning?
# Options: deterministic random [deterministic_infile] from_file
deterministic
# number of grains at the beginning?
5
# ----------------------
# Geometry of grain type 1
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 1?
3
6
# length of axis along x-axis? [micrometers]
6
# length of axis along z-axis? [micrometers]
12
# Should the Voronoi criterion for grains of type 1 be applied?
# Options: voronoi no_voronoi
no_voronoi
# Phase number for grain type 1? (int)
1
#

# Input for grain type 2
# ----------------------
# Geometry of grain type 2
# Options: round rectangular elliptic round_inverse
elliptic
# Center x,z coordinates [micrometers], grain number 2?
3
6
# length of axis along x-axis? [micrometers]
6
# length of axis along z-axis? [micrometers]
12
# Should the Voronoi criterion for grains of type 2 be applied?
# Options: voronoi no_voronoi
no_voronoi
# Phase number for grain type 2? (int)
2
#
#
no_nucleation
#
#
#
# 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]
phase_interaction standard
# 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]]
76.00000E-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)] ?
35.00000E-09
#

#
# 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 10
# 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]]
72.00000E-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)] ?
1E-06
#

#
# 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]
phase_interaction
# 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]]
76.00000E-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)] ?
5.00000E-10
#

# Concentration data
# ==================
# Number of dissolved constituents? (int)
2
# Type of concentration?
# Options: atom_percent (at%)
# weight_percent (wt%)
weight_percent


# How shall diffusion of component 1 in phase 0 be solved?
diagonal n
# How shall diffusion of component 1 in phase 1 be solved?
diff
# Diff.-coefficient:
# Prefactor? (real) [cm**2/s]
15.00000E-02
# Activation energy? (real) [J/mol]
142100
# How shall diffusion of component 1 in phase 2 be solved?
diff
# Diff.-coefficient:
# Prefactor? (real) [cm**2/s]
2.2000
# Activation energy? (real) [J/mol]
122500
# 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 n
# How shall diffusion of component 2 in phase 2 be solved?
diagonal n

#
# 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'
no_stoichio

#
# 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
none
# Input of the phase diagram of phase 0 and phase 1:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global|globalF][start_value_{1|2}] linear linearTQ
database global
# Relinearisation mode for interface 0 / 1
# Options: automatic manual from_file none
none

normal

para

average_velocity

# Reading GES5 workspace ...
# 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 3 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: 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?
3

# 0 -> LIQUID
# 1 -> BCC_A2
# 2 -> FCC_A1
#

# Molar volume of (MICRESS) phase 0 (LIQUID)? [cm**3/mol]
7.3
# Molar volume of (MICRESS) phase 1 (BCC_A2)? [cm**3/mol]
7.2

953



#
# 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%]
0.2
# Initial concentration of component 2 in phase 1 ? [wt%]
3.7


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]
943
# Temperature gradient in z-direction? [K/cm]
0.0000
# Cooling rate? [K/s]
100
# 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


# 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
# Interface thickness (in cells)?
3.00
#
#

Bernd
Posts: 1222
Joined: Mon Jun 23, 2008 9:29 pm

Re: Flash heating

Post by Bernd » Sun Dec 20, 2020 12:43 pm

Dear Kamran,

Welcome to the MICRESS Forum.

For assisting you with your actual problem it would be helpful to have a description what exactly the problem is: Do you get error messages when trying to run the .dri file? Does MICRESS complain already during reading the input, or are there errors at a later stage? Are the results different from what you expected? Can you please send us this information, e.g. as screenshots of the screen output or the result files in DP_MICRESS?
Further it would be helpful to get a copy of your .in file (if input has run through completely) and .log file, so we see the clean input and also know about the MICRESS version you are using.

Best wishes
Bernd

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

Re: Flash heating

Post by Kamran » Sun Dec 20, 2020 3:04 pm

Dear Brend

My actual problem is when MICRESS trying to read my code and it stops because of maybe incorrect input from my side...these inputs are in the field of orientation and also grain input
I have changed them frequently to see what kind of the inputs would be work and maybe after that I will change the input little by little to reach to my desired microstructure.
I have selected "angle_2d" as orientation in 2D and also "deterministic" for grain input with the shape of "rectangular" for each grains.
I changed number of grains to 2 rather than 5
my MICRESS version is 6.3
here is the screenshot and my code file:
Attachments
Untitled.png
Screenshot
Untitled.png (15.05 KiB) Viewed 457 times
ReX_random2_dri.txt
Code File
(12.86 KiB) Downloaded 41 times

Bernd
Posts: 1222
Joined: Mon Jun 23, 2008 9:29 pm

Re: Flash heating

Post by Bernd » Sun Dec 20, 2020 6:26 pm

Hi Kamran,

When I copy the input you pasted above into a text file and run it with MICRESS Version 6.3 inside the MICpad editor, I get the following ouput:

screen.JPG
screen.JPG (227.34 KiB) Viewed 454 times

I am not sure why your screen looks different. Maybe it is because of the way how you started the MICRESS simulation. I strongly suggest to use the MICpad editor, which is located in the Bin directory of your MICRESS installation, for editing and starting MICRESS.

Anyway, the output which I got indicates that MICRESS expects the input of an orientation value (a single value of an angle in case of "angle_2d"), but instead gets the keyword "elliptic" from the input for the second grain. That means you need to make an extra input before the "elliptic" for the orientation of the grain.

It is one of the basic principles of the MICRESS input syntax that only those values are asked for, which are required. So, e.g. by changing the phase properties of a phase from "isotropic" to "anisotropic" will imply further input at later places, like here in the input of initial grains. A typical procedure is to run MICRESS until the input "hangs", check out from the screen output which parameter is missing or needs to be removed, and make the corresponding correction. Even experienced users use this "iterative" approach because often the input is too complex to know the correct syntax beforehand.

After having corrected the missing orientation value, you will probably stumble over more more "errors" in your input: You will have to specify "2" as the "Number of grains at the beginning", if you want to specify only data for 2 initial grains, and you will also have to specify phase interaction data for phase interactions 0/1 and 0/2 (like in the Gamma_Alpha_dri example), because phase 0 is the "background" phase which can always be present if it is not completely hidden behind the initial grains.

Bernd

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