ThermoCal coupled problem, NPLE and no_TQ problem
Posted: Wed Feb 09, 2011 2:09 pm
Dear MICRESS team,
I am making a ThermoCalc coupled problem these days on the gamma_alpha transformation of Fe-C-Mn-Mo-Si-Cr-Al at 680°C and have the following questions:
1. In the dri. file, section phase diagram, there is an option 'database[local/global],
# Input of the phase diagram of phase 1 and phase 2:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global] linear
can you explain me more about this?
2. I carried out a simulation under the option 'NPLE' as followed.
# 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]
avg 1. max 50.
# I.e.: avg +1.00 smooth +45.0 max +5.00000E+01
# 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]
4.00000E-05
# Type of mobility definition between phases 1 and 2?
# Options: constant temp_dependent dg_dependent
constant
# Kinetic coefficient mu between phases 1 and 2? [cm**4/(Js)]
8.00000E-06
# Concentration data
# ==================
# Number of dissolved constituents? (int)
6
# 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).
# How shall diffusion of component 1 in phase 0 be solved?
no_diff
# How shall diffusion of component 1 in phase 1 be solved?
database_global
# How shall diffusion of component 1 in phase 2 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?
database_global
# How shall diffusion of component 2 in phase 2 be solved?
database_global
# How shall diffusion of component 3 in phase 0 be solved?
no_diff
# How shall diffusion of component 3 in phase 1 be solved?
database_global
# How shall diffusion of component 3 in phase 2 be solved?
database_global
# How shall diffusion of component 4 in phase 0 be solved?
no_diff
# How shall diffusion of component 4 in phase 1 be solved?
database_global
# How shall diffusion of component 4 in phase 2 be solved?
database_global
# How shall diffusion of component 5 in phase 0 be solved?
no_diff
# How shall diffusion of component 5 in phase 1 be solved?
database_global
# How shall diffusion of component 5 in phase 2 be solved?
database_global
# How shall diffusion of component 6 in phase 0 be solved?
no_diff
# How shall diffusion of component 6 in phase 1 be solved?
database_global
# How shall diffusion of component 6 in phase 2 be solved?
database_global
#
# Interval for updating diffusion coefficients data? [s]
1.0000
#
#
# 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'
no_stoichio
#
#
#
# Is a thermodynamic database to be used?
# Options: database no_database
database
#
# Name of Thermo-Calc *.GES5 file without extension?
/work/xxxxxx
# Interval for updating thermodynamic data [s] =
5.0000
# 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 local
# Maximal allowed local temperature deviation [K]
-1.0000000000000000
# Please specify the redistribution behaviour of each component:
# Format: forward [backward]
# Options: nple para normal
# Component 1
normal normal
# Component 2
nple nple
# Component 3
nple nple
# Component 4
nple nple
# Component 5
nple nple
# Component 6
nple nple
# The database contains the following components:
# 1: AL
# 2: C
# 3: CR
# 4: FE
# 5: MN
# 6: MO
# 7: SI
# Specify relation between component indices Micress -> TC!
# The main component has in MICRESS the index 0
# Thermo-Calc index of (MICRESS) component 0?
4
# Thermo-Calc index of (MICRESS) component 1?
2
# Thermo-Calc index of (MICRESS) component 2?
5
# Thermo-Calc index of (MICRESS) component 3?
7
# Thermo-Calc index of (MICRESS) component 4?
3
# Thermo-Calc index of (MICRESS) component 5?
6
# Thermo-Calc index of (MICRESS) component 6?
1
# 0 -> FE
# 1 -> C
# 2 -> MN
# 3 -> SI
# 4 -> CR
# 5 -> MO
# 6 -> AL
# The database contains 5 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: CEMENTITE
# 4: FCC_A1
# 5: FCC_A1#2
# 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?
2
# 1 -> FCC_A1
# 2 -> BCC_A2
#
# Molar volume of (MICRESS) phase 1 (FCC_A1)? [cm**3/mol]
7.1824
# Molar volume of (MICRESS) phase 2 (BCC_A2)? [cm**3/mol]
7.2757
# Temperature at which the initial equilibrium
# will be calculated? [K]
953.0000
#
#
# Initial concentrations
# ======================
# How shall initial concentrations be set?
# Options: input equilibrium from_file [phase number]
equilibrium 1
# Initial concentration of component 1 (C) in phase 1 (FCC_A1) ? [wt%]
8.00000E-02
# Initial concentration of component 2 (MN) in phase 1 (FCC_A1) ? [wt%]
1.4400
# Initial concentration of component 3 (SI) in phase 1 (FCC_A1) ? [wt%]
2.70000E-02
# Initial concentration of component 4 (CR) in phase 1 (FCC_A1) ? [wt%]
1.90000E-02
# Initial concentration of component 5 (MO) in phase 1 (FCC_A1) ? [wt%]
0.14600
# Initial concentration of component 6 (AL) in phase 1 (FCC_A1) ? [wt%]
5.00000E-02
I found out in the log file that Mo has higher concentration in alpha phase.
# The linearisation parameters of the phases FCC_A1/BCC_A2 are:
# -------------------------------------------------------------
953.00000 ! T0 [K]
-57.080636 ! dG [J/cm**3]
0.59874035 ! dSf+ [J/cm**3K]
0.48840043 ! dSf- [J/cm**3K]
669.23144 ! dH [J/cm3]
8.00079239E-02 ! c0(C)/FCC_A1
1.01709775E-03 ! c0(C)/BCC_A2
1.4401103 ! c0(MN)/FCC_A1
0.35137437 ! c0(MN)/BCC_A2
2.69996069E-02 ! c0(SI)/FCC_A1
3.08752214E-02 ! c0(SI)/BCC_A2
1.90006792E-02 ! c0(CR)/FCC_A1
1.22949850E-02 ! c0(CR)/BCC_A2
0.14599155 ! c0(MO)/FCC_A1
0.22935210 ! c0(MO)/BCC_A2
4.99987475E-02 ! c0(AL)/FCC_A1
6.23530968E-02 ! c0(AL)/BCC_A2
-83.888545 ! m(C)/FCC_A1
-8428.2963 ! m(C)/BCC_A2
-14.278846 ! m(MN)/FCC_A1
-68.439379 ! m(MN)/BCC_A2
8.1175936 ! m(SI)/FCC_A1
9.5659570 ! m(SI)/BCC_A2
-6.1153430 ! m(CR)/FCC_A1
-10.371514 ! m(CR)/BCC_A2
6.4601977 ! m(MO)/FCC_A1
5.5256093 ! m(MO)/BCC_A2
5.7543647 ! m(AL)/FCC_A1
10.850346 ! m(AL)/BCC_A2
-6.83658505E-04 ! dcdT(C)/FCC_A1
8.79722774E-06 ! dcdT(C)/BCC_A2
-7.76264727E-03 ! dcdT(MN)/FCC_A1
1.94283755E-03 ! dcdT(MN)/BCC_A2
-2.57004902E-05 ! dcdT(SI)/FCC_A1
2.24090767E-05 ! dcdT(SI)/BCC_A2
-4.02497141E-05 ! dcdT(CR)/FCC_A1
2.24873205E-05 ! dcdT(CR)/BCC_A2
-3.89580810E-05 ! dcdT(MO)/FCC_A1
-1.58395495E-05 ! dcdT(MO)/BCC_A2
-6.17543895E-05 ! dcdT(AL)/FCC_A1
1.37775617E-04 ! dcdT(AL)/BCC_A2
# Minimum undercooling for stable growth, seed type 1: 6.680692 K [r=0.2000000 mic.]
# Minimum undercooling for stable growth, seed type 2: 6.680692 K [r=0.2000000 mic.]
# Minimum undercooling for stable growth, seed type 3: 6.680692 K [r=0.2000000 mic.]
What is the reason for that? Does it mean that my simulation went wrong?
3. Since NPLE is not derivable from ThermoCalc, could you please explain me a bit more what is the principle of calculation?
4. Since sometimes the simulation with TQ is resource consuming, I tried to transfer the available Thermodynamics data (ex.from ThermoCalc) to a none-database, linearized phase diagram section in no_TQ calculation. I understand this is easier in case of paraequilibrium because we need the phase diagram slope only respect to carbon. In such the case, where can we take the dSf+ amd dSf- from ThermoCalc? Which one - or + do we need to use? However, to my understanding, paraequilibrium at 680°C is still too extreme.
5. But is there any possibility to connect the LE and paraequilibrium thermodynamics data derived from ThermoCalc and modified into NPLE case and put into the phase diagram section in no_TQ dri. file?
With big thanks and best regards
I am making a ThermoCalc coupled problem these days on the gamma_alpha transformation of Fe-C-Mn-Mo-Si-Cr-Al at 680°C and have the following questions:
1. In the dri. file, section phase diagram, there is an option 'database[local/global],
# Input of the phase diagram of phase 1 and phase 2:
# --------------------------------------------------
# Which phase diagram is to be used?
# Options: database [local|global] linear
can you explain me more about this?
2. I carried out a simulation under the option 'NPLE' as followed.
# 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]
avg 1. max 50.
# I.e.: avg +1.00 smooth +45.0 max +5.00000E+01
# 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]
4.00000E-05
# Type of mobility definition between phases 1 and 2?
# Options: constant temp_dependent dg_dependent
constant
# Kinetic coefficient mu between phases 1 and 2? [cm**4/(Js)]
8.00000E-06
# Concentration data
# ==================
# Number of dissolved constituents? (int)
6
# 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).
# How shall diffusion of component 1 in phase 0 be solved?
no_diff
# How shall diffusion of component 1 in phase 1 be solved?
database_global
# How shall diffusion of component 1 in phase 2 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?
database_global
# How shall diffusion of component 2 in phase 2 be solved?
database_global
# How shall diffusion of component 3 in phase 0 be solved?
no_diff
# How shall diffusion of component 3 in phase 1 be solved?
database_global
# How shall diffusion of component 3 in phase 2 be solved?
database_global
# How shall diffusion of component 4 in phase 0 be solved?
no_diff
# How shall diffusion of component 4 in phase 1 be solved?
database_global
# How shall diffusion of component 4 in phase 2 be solved?
database_global
# How shall diffusion of component 5 in phase 0 be solved?
no_diff
# How shall diffusion of component 5 in phase 1 be solved?
database_global
# How shall diffusion of component 5 in phase 2 be solved?
database_global
# How shall diffusion of component 6 in phase 0 be solved?
no_diff
# How shall diffusion of component 6 in phase 1 be solved?
database_global
# How shall diffusion of component 6 in phase 2 be solved?
database_global
#
# Interval for updating diffusion coefficients data? [s]
1.0000
#
#
# 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'
no_stoichio
#
#
#
# Is a thermodynamic database to be used?
# Options: database no_database
database
#
# Name of Thermo-Calc *.GES5 file without extension?
/work/xxxxxx
# Interval for updating thermodynamic data [s] =
5.0000
# 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 local
# Maximal allowed local temperature deviation [K]
-1.0000000000000000
# Please specify the redistribution behaviour of each component:
# Format: forward [backward]
# Options: nple para normal
# Component 1
normal normal
# Component 2
nple nple
# Component 3
nple nple
# Component 4
nple nple
# Component 5
nple nple
# Component 6
nple nple
# The database contains the following components:
# 1: AL
# 2: C
# 3: CR
# 4: FE
# 5: MN
# 6: MO
# 7: SI
# Specify relation between component indices Micress -> TC!
# The main component has in MICRESS the index 0
# Thermo-Calc index of (MICRESS) component 0?
4
# Thermo-Calc index of (MICRESS) component 1?
2
# Thermo-Calc index of (MICRESS) component 2?
5
# Thermo-Calc index of (MICRESS) component 3?
7
# Thermo-Calc index of (MICRESS) component 4?
3
# Thermo-Calc index of (MICRESS) component 5?
6
# Thermo-Calc index of (MICRESS) component 6?
1
# 0 -> FE
# 1 -> C
# 2 -> MN
# 3 -> SI
# 4 -> CR
# 5 -> MO
# 6 -> AL
# The database contains 5 phases:
# 1: LIQUID
# 2: BCC_A2
# 3: CEMENTITE
# 4: FCC_A1
# 5: FCC_A1#2
# 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?
2
# 1 -> FCC_A1
# 2 -> BCC_A2
#
# Molar volume of (MICRESS) phase 1 (FCC_A1)? [cm**3/mol]
7.1824
# Molar volume of (MICRESS) phase 2 (BCC_A2)? [cm**3/mol]
7.2757
# Temperature at which the initial equilibrium
# will be calculated? [K]
953.0000
#
#
# Initial concentrations
# ======================
# How shall initial concentrations be set?
# Options: input equilibrium from_file [phase number]
equilibrium 1
# Initial concentration of component 1 (C) in phase 1 (FCC_A1) ? [wt%]
8.00000E-02
# Initial concentration of component 2 (MN) in phase 1 (FCC_A1) ? [wt%]
1.4400
# Initial concentration of component 3 (SI) in phase 1 (FCC_A1) ? [wt%]
2.70000E-02
# Initial concentration of component 4 (CR) in phase 1 (FCC_A1) ? [wt%]
1.90000E-02
# Initial concentration of component 5 (MO) in phase 1 (FCC_A1) ? [wt%]
0.14600
# Initial concentration of component 6 (AL) in phase 1 (FCC_A1) ? [wt%]
5.00000E-02
I found out in the log file that Mo has higher concentration in alpha phase.
# The linearisation parameters of the phases FCC_A1/BCC_A2 are:
# -------------------------------------------------------------
953.00000 ! T0 [K]
-57.080636 ! dG [J/cm**3]
0.59874035 ! dSf+ [J/cm**3K]
0.48840043 ! dSf- [J/cm**3K]
669.23144 ! dH [J/cm3]
8.00079239E-02 ! c0(C)/FCC_A1
1.01709775E-03 ! c0(C)/BCC_A2
1.4401103 ! c0(MN)/FCC_A1
0.35137437 ! c0(MN)/BCC_A2
2.69996069E-02 ! c0(SI)/FCC_A1
3.08752214E-02 ! c0(SI)/BCC_A2
1.90006792E-02 ! c0(CR)/FCC_A1
1.22949850E-02 ! c0(CR)/BCC_A2
0.14599155 ! c0(MO)/FCC_A1
0.22935210 ! c0(MO)/BCC_A2
4.99987475E-02 ! c0(AL)/FCC_A1
6.23530968E-02 ! c0(AL)/BCC_A2
-83.888545 ! m(C)/FCC_A1
-8428.2963 ! m(C)/BCC_A2
-14.278846 ! m(MN)/FCC_A1
-68.439379 ! m(MN)/BCC_A2
8.1175936 ! m(SI)/FCC_A1
9.5659570 ! m(SI)/BCC_A2
-6.1153430 ! m(CR)/FCC_A1
-10.371514 ! m(CR)/BCC_A2
6.4601977 ! m(MO)/FCC_A1
5.5256093 ! m(MO)/BCC_A2
5.7543647 ! m(AL)/FCC_A1
10.850346 ! m(AL)/BCC_A2
-6.83658505E-04 ! dcdT(C)/FCC_A1
8.79722774E-06 ! dcdT(C)/BCC_A2
-7.76264727E-03 ! dcdT(MN)/FCC_A1
1.94283755E-03 ! dcdT(MN)/BCC_A2
-2.57004902E-05 ! dcdT(SI)/FCC_A1
2.24090767E-05 ! dcdT(SI)/BCC_A2
-4.02497141E-05 ! dcdT(CR)/FCC_A1
2.24873205E-05 ! dcdT(CR)/BCC_A2
-3.89580810E-05 ! dcdT(MO)/FCC_A1
-1.58395495E-05 ! dcdT(MO)/BCC_A2
-6.17543895E-05 ! dcdT(AL)/FCC_A1
1.37775617E-04 ! dcdT(AL)/BCC_A2
# Minimum undercooling for stable growth, seed type 1: 6.680692 K [r=0.2000000 mic.]
# Minimum undercooling for stable growth, seed type 2: 6.680692 K [r=0.2000000 mic.]
# Minimum undercooling for stable growth, seed type 3: 6.680692 K [r=0.2000000 mic.]
What is the reason for that? Does it mean that my simulation went wrong?
3. Since NPLE is not derivable from ThermoCalc, could you please explain me a bit more what is the principle of calculation?
4. Since sometimes the simulation with TQ is resource consuming, I tried to transfer the available Thermodynamics data (ex.from ThermoCalc) to a none-database, linearized phase diagram section in no_TQ calculation. I understand this is easier in case of paraequilibrium because we need the phase diagram slope only respect to carbon. In such the case, where can we take the dSf+ amd dSf- from ThermoCalc? Which one - or + do we need to use? However, to my understanding, paraequilibrium at 680°C is still too extreme.
5. But is there any possibility to connect the LE and paraequilibrium thermodynamics data derived from ThermoCalc and modified into NPLE case and put into the phase diagram section in no_TQ dri. file?
With big thanks and best regards