Hello Bernd,
I am using thermo-Calc new version. hence I need to create new GES5 file for CMSX4 problem. I was tried to create new GES5 in thermo-Calc. First I called TCNI8 database. Then, I have defined the same no of chemical components. Next, I reject all the phases. Next, I restore only Liquid, FCC_A1 and FCC_L12 (e.g.). Then, get all the relevant data. Next, I append the mobility the database (MOBNI4). Then, defined the 10 chemical components. Next, I reject the phases. Next, I restore again liquid, FCC_A1 and FCC_L12. Now, when I am execute the get command certainly thermo-Calc crashes and go back to initial position in shell command window. If I write them in file (*.TCM) and call the same in Thermo-Calc, in this case GES5 created. But, I ended with error in MICRESS attached to this message. Looking for help.
Second, How you get FCC_A1 and FCC_L12 and Laves in CMSX4? If we do thermo-calc calculation, we are not getting FCC_A1 and always we have FCC_L12#2, FCC_L12#3 etc.. Could you please help on this?
Regards
Parimal
CMSX4
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parimalmaity
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CMSX4
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Re: CMSX4
Dear Parimal,
the philosophy of Thermo-Calc with its databases is to provide FCC_A1 as a simplified and faster description of fcc with a lower number of sublattices which should be used if no order-disorder transition is expected, and a more complex one (FCC_L12) which additionally describes this ordering. Thus, you should use either FCC_A1 or FCC_L12. When creating the .GES5 file, in both cases composition sets (with #-Numbering) are automatically created which describe either this order-disorder transition or MC carbonitrides.
Thus, you should use only FCC_L12 in your case because you need order-disorder transition. Then, FCC_L12#2 will be automatically amended as ordered phase (gamma', and potentially FCC_L12#3 if C or N are among the selected elements.
In the MICRESS driving file, you should select the corresponding composition sets and link them to MICRESS phases as usual (fcc=FCC_L12, gamma'=FCC_L12#2).
In cases where the meaning of the composition set numbering is unclear, you should check the MICRESS .log output at the beginning of initialisation ("Start Compositions for iteration of quasi-equilibrium") which gives you the idealized start compositions and thus the meaning.
These start compositions can be important in order not to switch to the wrong composition set during simulation (keep in mind that each composition sets contains the same full information, only the start compositions are different). While creating the .GES5 file, they can be manipulated more exactly using the amend_phase_description command in the Thermo-Calc GES module.
The error message which you get when running MICRESS with the obviously damaged .GES5 file does not give any hint about reasons. Hopefully, it is just what I said above and it comes from trying to use FCC_A1 and FCC_L12 at the same time. If this problem persists it would be interesting for me to see the content of the .TCM file.
Bernd
the philosophy of Thermo-Calc with its databases is to provide FCC_A1 as a simplified and faster description of fcc with a lower number of sublattices which should be used if no order-disorder transition is expected, and a more complex one (FCC_L12) which additionally describes this ordering. Thus, you should use either FCC_A1 or FCC_L12. When creating the .GES5 file, in both cases composition sets (with #-Numbering) are automatically created which describe either this order-disorder transition or MC carbonitrides.
Thus, you should use only FCC_L12 in your case because you need order-disorder transition. Then, FCC_L12#2 will be automatically amended as ordered phase (gamma', and potentially FCC_L12#3 if C or N are among the selected elements.
In the MICRESS driving file, you should select the corresponding composition sets and link them to MICRESS phases as usual (fcc=FCC_L12, gamma'=FCC_L12#2).
In cases where the meaning of the composition set numbering is unclear, you should check the MICRESS .log output at the beginning of initialisation ("Start Compositions for iteration of quasi-equilibrium") which gives you the idealized start compositions and thus the meaning.
These start compositions can be important in order not to switch to the wrong composition set during simulation (keep in mind that each composition sets contains the same full information, only the start compositions are different). While creating the .GES5 file, they can be manipulated more exactly using the amend_phase_description command in the Thermo-Calc GES module.
The error message which you get when running MICRESS with the obviously damaged .GES5 file does not give any hint about reasons. Hopefully, it is just what I said above and it comes from trying to use FCC_A1 and FCC_L12 at the same time. If this problem persists it would be interesting for me to see the content of the .TCM file.
Bernd
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parimalmaity
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Re: CMSX4
Hello Bernd,
Please find the attached thermo-calc file. I still getting same error.
Regards
Parimal
I am unable to attach
@@ to record a log file in interactive mode use: set_log_file <filename>
@@ to stop recording, just exit tcs
@@
@@ lets see what we are doing:
set-echo
@@
@@select thermodynamic database
@@ GOTO_MODULE DATABASE_RETRIEVAL
goto dat
@@
@@for example TCFe6 iron and steel database
@@ SWITCH_DATABASE TCFE6
sw TCNI8
@@
@@which list the database elements
@@ LIST_DATABASE elements
l-d elements
@@
@@define elements in alloy systems
@@ DEFINE_SYSTEM ni cr co mo w ta al ti re hf
d-sys ni cr co mo w ta al ti re hf
@@
@@list the system
@@ LIST_SYSTEM CONSTITUENT
l-sy CONSTITUENT
@@ LIST_SYSTEM phases
l-sy phases
@@
@@define phases of interest
@@first reject all phases
@@ REJECT phases *
rej phases *
@@
@@then restore phases of interest
@@e.g. liq and fcc_l12
@@ RESTORE phases liq fcc_l12
@@
rest phases liq fcc_l12
@@
@@get defined system into Ges Workspace
@@ GET_DATA
get
@@
@@Optional: Append mobility database
@@
@@ Useful combinations of mobility and thermodynamic databases
@@ mobFE1 SSOL
@@ mobAL1 TTAL (COST)
@@ mobAL2 TCAL
@@ mobNI1 TTNI
@@ mobNI2 TCNI
@@
@@ APPEND_DATABASE mob2
app mobni4
@@
@@define elements in alloy systems (same as above!!)
@@ DEFINE_SYSTEM ni cr co mo w ta al ti re hf
d-sys ni cr co mo w ta al ti re hf
@@
@@list the system
@@ LIST_SYSTEM CONSTITUENT
l-sy CONSTITUENT
@@ LIST_SYSTEM phases
l-sy phases
@@
@@define phases of interest
@@first reject all phases
@@ REJECT phases *
rej phases *
@@
@@then restore phases of interest for diffusion
@@(and modelled in database!)e.g. liq and fcc_l12:
@@ RESTORE phases liq fcc_l12
rest phases liq fcc_l12
@@
@@get defined/appended system into Ges Workspace
@@ GET_DATA
get
@@
@@goto Gibbs Workspace
@@ GOTO_MODULE GIBBS_ENERGY_SYSTEM
go gibbs
@@
@@save Gibbs Workspace to file (here: CMSX4.ges)
@@ SAVE_GES_WORKSPACE
save CMSX4
@@
Please find the attached thermo-calc file. I still getting same error.
Regards
Parimal
I am unable to attach
@@ to record a log file in interactive mode use: set_log_file <filename>
@@ to stop recording, just exit tcs
@@
@@ lets see what we are doing:
set-echo
@@
@@select thermodynamic database
@@ GOTO_MODULE DATABASE_RETRIEVAL
goto dat
@@
@@for example TCFe6 iron and steel database
@@ SWITCH_DATABASE TCFE6
sw TCNI8
@@
@@which list the database elements
@@ LIST_DATABASE elements
l-d elements
@@
@@define elements in alloy systems
@@ DEFINE_SYSTEM ni cr co mo w ta al ti re hf
d-sys ni cr co mo w ta al ti re hf
@@
@@list the system
@@ LIST_SYSTEM CONSTITUENT
l-sy CONSTITUENT
@@ LIST_SYSTEM phases
l-sy phases
@@
@@define phases of interest
@@first reject all phases
@@ REJECT phases *
rej phases *
@@
@@then restore phases of interest
@@e.g. liq and fcc_l12
@@ RESTORE phases liq fcc_l12
@@
rest phases liq fcc_l12
@@
@@get defined system into Ges Workspace
@@ GET_DATA
get
@@
@@Optional: Append mobility database
@@
@@ Useful combinations of mobility and thermodynamic databases
@@ mobFE1 SSOL
@@ mobAL1 TTAL (COST)
@@ mobAL2 TCAL
@@ mobNI1 TTNI
@@ mobNI2 TCNI
@@
@@ APPEND_DATABASE mob2
app mobni4
@@
@@define elements in alloy systems (same as above!!)
@@ DEFINE_SYSTEM ni cr co mo w ta al ti re hf
d-sys ni cr co mo w ta al ti re hf
@@
@@list the system
@@ LIST_SYSTEM CONSTITUENT
l-sy CONSTITUENT
@@ LIST_SYSTEM phases
l-sy phases
@@
@@define phases of interest
@@first reject all phases
@@ REJECT phases *
rej phases *
@@
@@then restore phases of interest for diffusion
@@(and modelled in database!)e.g. liq and fcc_l12:
@@ RESTORE phases liq fcc_l12
rest phases liq fcc_l12
@@
@@get defined/appended system into Ges Workspace
@@ GET_DATA
get
@@
@@goto Gibbs Workspace
@@ GOTO_MODULE GIBBS_ENERGY_SYSTEM
go gibbs
@@
@@save Gibbs Workspace to file (here: CMSX4.ges)
@@ SAVE_GES_WORKSPACE
save CMSX4
@@
Re: CMSX4
Dear Parimal,
unfortunately I am not able to reproduce your problem:
I copy and paste the content of the .TCM which you posted into a Thermo-Calc 2016b console which automatically creates the CMSX4.ges5 file. I take the original CMSX4_dri.txt example from MICRESS Version 6.3 and adjust the linkage between phases:
# The database contains 3 phases:
# 1: LIQUID
# 2: FCC_L12
# 3: FCC_L12#2
# Specify relation between phase indices Micress -> TC!
# The matrix phase has in MICRESS the index 0
# Thermo-Calc index of the (MICRESS) phase 0?
1
# Thermo-Calc index of the (MICRESS) phase 1?
2
# Thermo-Calc index of the (MICRESS) phase 2?
3
# 0 -> LIQUID
# 1 -> FCC_L12
# 2 -> FCC_L12#2
#
and it runs perfectly...
Could it be you use a very old Thermo-Calc Version?
Bernd
unfortunately I am not able to reproduce your problem:
I copy and paste the content of the .TCM which you posted into a Thermo-Calc 2016b console which automatically creates the CMSX4.ges5 file. I take the original CMSX4_dri.txt example from MICRESS Version 6.3 and adjust the linkage between phases:
# The database contains 3 phases:
# 1: LIQUID
# 2: FCC_L12
# 3: FCC_L12#2
# Specify relation between phase indices Micress -> TC!
# The matrix phase has in MICRESS the index 0
# Thermo-Calc index of the (MICRESS) phase 0?
1
# Thermo-Calc index of the (MICRESS) phase 1?
2
# Thermo-Calc index of the (MICRESS) phase 2?
3
# 0 -> LIQUID
# 1 -> FCC_L12
# 2 -> FCC_L12#2
#
and it runs perfectly...
Could it be you use a very old Thermo-Calc Version?
Bernd
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parimalmaity
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Re: CMSX4
Hello Bernd,
I am using thermo-calc 2017a. I will check with 2016b.
Pegards
Parimal
I am using thermo-calc 2017a. I will check with 2016b.
Pegards
Parimal
-
parimalmaity
- Posts: 22
- Joined: Tue Mar 07, 2017 10:50 am
- anti_bot: 333
Re: CMSX4
Hello Bernd & Ralph,
Thanks for your answers. I resolved the issues and it is running for me as well.
Regards
Parimal
Thanks for your answers. I resolved the issues and it is running for me as well.
Regards
Parimal
-
parimalmaity
- Posts: 22
- Joined: Tue Mar 07, 2017 10:50 am
- anti_bot: 333
Re: CMSX4
Hello Bernd,
I am running same problem. Here is the change I have made
In the diffusion data, diffusion coefficient of chemical components in liquid are called from database instead from file CMSX4_diffkoef
# How shall diffusion of component 1 in phase 0 be solved?
1 0 diagonal g
# How shall diffusion of component 2 in phase 0 be solved?
2 0 diagonal g
# How shall diffusion of component 3 in phase 0 be solved?
3 0 diagonal g
so on......
But, Below is error while updating the diffusion coefficient from data base
In the beginning of the _scr.txt output
Updating of diffusion data from database...
Old start values kept
*** ERROR 1601 IN QSELEQ
*** NO SUCH EQUILIBRIA
*** ERROR 1601 IN QSELEQ
*** NO SUCH EQUILIBRIA
Thermo-Calc error 1607 MICRESS error 22 phases 1/ 1
continuing the simulation, every diffusion coefficient update it gives following error
Updating of diffusion data from database...
Thermo-Calc error 1607 MICRESS error 22 phases 0/ 0
Thermo-Calc error 1607 MICRESS error 22 phases 1/ 1
simulation continued without any interruption.....
In the log file there is no such error found. Could you please let me know what are those errors or it is bug?
Regards
Parimal
I am running same problem. Here is the change I have made
In the diffusion data, diffusion coefficient of chemical components in liquid are called from database instead from file CMSX4_diffkoef
# How shall diffusion of component 1 in phase 0 be solved?
1 0 diagonal g
# How shall diffusion of component 2 in phase 0 be solved?
2 0 diagonal g
# How shall diffusion of component 3 in phase 0 be solved?
3 0 diagonal g
so on......
But, Below is error while updating the diffusion coefficient from data base
In the beginning of the _scr.txt output
Updating of diffusion data from database...
Old start values kept
*** ERROR 1601 IN QSELEQ
*** NO SUCH EQUILIBRIA
*** ERROR 1601 IN QSELEQ
*** NO SUCH EQUILIBRIA
Thermo-Calc error 1607 MICRESS error 22 phases 1/ 1
continuing the simulation, every diffusion coefficient update it gives following error
Updating of diffusion data from database...
Thermo-Calc error 1607 MICRESS error 22 phases 0/ 0
Thermo-Calc error 1607 MICRESS error 22 phases 1/ 1
simulation continued without any interruption.....
In the log file there is no such error found. Could you please let me know what are those errors or it is bug?
Regards
Parimal
Re: CMSX4
Hi Parimal,
The error number means that calculation of a single-phase equilibrium, which is necessary to get the diffusion coefficients, failed.
Did you make any other changes to the original CMSX4_dri.txt which could explain this error? Is the linking between Thermo-calc und MICRESS phases and elements correct?
Furthermore you should check the .diff output to see whether any diffusion data has been obtained from the database, and the .TabD which shows the diagonal terms as used in MICRESS. Maybe this gives a hint about the origin of the problem.
If this does not help, the next step is to send attached the complete set of input files (dri.txt, ges5, CMSX4_mueVonT* if changed) so that I can try myself...
Bernd
The error number means that calculation of a single-phase equilibrium, which is necessary to get the diffusion coefficients, failed.
Did you make any other changes to the original CMSX4_dri.txt which could explain this error? Is the linking between Thermo-calc und MICRESS phases and elements correct?
Furthermore you should check the .diff output to see whether any diffusion data has been obtained from the database, and the .TabD which shows the diagonal terms as used in MICRESS. Maybe this gives a hint about the origin of the problem.
If this does not help, the next step is to send attached the complete set of input files (dri.txt, ges5, CMSX4_mueVonT* if changed) so that I can try myself...
Bernd
-
parimalmaity
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- anti_bot: 333
Re: CMSX4
Hello Bernd,
Could you please send me email contact to me (parimalmaity@eaton.com)? I have modified the material and didn't change much. But, I wouldn't like to share material information in this common forum due to restriction. Hence, I will like to send you all the files personally.
Regards
Parimal
Could you please send me email contact to me (parimalmaity@eaton.com)? I have modified the material and didn't change much. But, I wouldn't like to share material information in this common forum due to restriction. Hence, I will like to send you all the files personally.
Regards
Parimal