GES file error

[Yongliang Ou]

Hi,

I want to simulate the solidification process of Al with two solid phases. I prepared the GES file from thermal-cal that contains LIQUID, FCC L12, DIAMOND_A4 and MG2SI_C1 phases. It runs without error when I specify the solid phases as FCC L12 and MG2SI_C1, but I got errors when I try to change the solid phases to FCC L12 and DIAMOND_A4. The errors are shown below.

Code: Select all

 Start Composition for iteration of quasi-equilibrium
 ****************************************************
  AL in LIQUID:  45.60302
  MG in LIQUID: 0.5025126
  SI in LIQUID:  53.89447
  AL in FCC_L12:  81.34018
  MG in FCC_L12:  9.116623
  SI in FCC_L12:  9.543200
  AL in DIAMOND_A4: 0.9902932
  MG in DIAMOND_A4:  0.000000
  SI in DIAMOND_A4:  99.00971

--> Force automatic start values
 # Initial concentration in the phases:
 # LIQUID, AL: 89.60000 wt%
 # LIQUID, MG: 0.4000000 wt%
 # LIQUID, SI: 10.00000 wt%
 # FCC_L12, AL: 98.76409 wt%
 # FCC_L12, MG: 7.8361802E-02 wt%
 # FCC_L12, SI: 1.157544 wt%
 Routine init calls routine initConcFeld
 Routine init calls routine initMol

 Initial molar volume of phase 0:
 11.18814124                # molVolPh [cm**3/mol]

 Initial molar volume of phase 1:
 10.47578259                # molVolPh [cm**3/mol]
 Routine init calls routine initTwidth
 
 # tWidth_max( 0 : 1 ) = 1.8211794E-07 s
 # tWidth_max( 0 : 2 ) = 8.3815641E-08 s
 # Maximal value for tWidth = 8.3815641E-08 s for phase-field solver
 Updating of diffusion data from database...
 # Maximal value for tWidth = 4.9056648E-08 s for conc-field solver
 # Automatic time stepping (phase-field solver): decreased value for tWidth = 4.66038E-08 s
 # Initial value for tWidth = 4.66038E-08 s for automatic time stepping (phase-field solver)
 # Critical grain radius:
 # of phase 1 in phase 0 = 0.13384 / dT_unt  [micrometers]
 End of routine init
 
 Remaining license time: permanent

 ==================================================

 Time t = 0.0000000 s
 CPU-time: 52 s
 Current phase-field solver time step = 4.66E-08 s
 Average conc. of comp. 1 = 0.3851499 wt%
 Average conc. of comp. 2 = 9.5917430 wt%
 Temperature at the bottom = 865.00 K
 Temperature gradient = 200000. K/cm
 Fraction of phase 0: 0.95250
 Fraction of phase 1: 0.04750
 Fraction of phase 2: 0.00000

 Intermediate output for t = 1.00000E-07 s
 CPU-time: 0 s
 Current phase-field solver time step = 1.00E-07 s
 Average conc. of comp. 1 = 0.3851499 wt%
 Average conc. of comp. 2 = 9.5917430 wt%
 One-dimensional approximation from z = 48
 Temperature at the bottom = 864.90 K
 Temperature gradient = 200000. K/cm

 Intermediate output for t = 1.00000E-05 s
 CPU-time: 4 s
 Current phase-field solver time step = 1.00E-07 s
 Average conc. of comp. 1 = 0.3851499 wt%
 Average conc. of comp. 2 = 9.5917430 wt%
 One-dimensional approximation from z = 48
 Temperature at the bottom = 855.00 K
 Temperature gradient = 200000. K/cm
 Relinearisation interface:  LIQUID/FCC_L12  t=1.0100000E-05
 Relinearisation interface:  LIQUID/FCC_L12  t=2.0000000E-05

 Intermediate output for t = 3.00000E-05 s
 CPU-time: 7 s
 Current phase-field solver time step = 1.00E-07 s
 Average conc. of comp. 1 = 0.3851499 wt%
 Average conc. of comp. 2 = 9.5917430 wt%
 One-dimensional approximation from z = 50
 Temperature at the bottom = 835.00 K
 Temperature gradient = 200000. K/cm
 Relinearisation interface:  LIQUID/FCC_L12  t=3.0000000E-05

--> Force automatic start values
 # Minimum undercooling for stable growth, seed type 1: 4.101391 K [r=4.0000000E-02 mic.]

 Seed number 1 set at time t = 0.40000E-04 s
 -------------------------------------------
 at an interface
 Phase: 2 (DIAMOND_A4)
 Seed type: 1
 Local temperature = 841.80 K
 Undercooling = 15.923 K
 Grain number = 2

 Seed number 2 set at time t = 0.40000E-04 s
 -------------------------------------------
 at an interface
 Phase: 2 (DIAMOND_A4)
 Seed type: 1
 Local temperature = 841.80 K
 Undercooling = 15.925 K
 Grain number = 3
 Relinearisation interface:  LIQUID/DIAMOND_A4  t=4.0000000E-05
   Thermo-Calc error 1611  MICRESS error   24 phases  2/ 2
 WARNING IN toolGetMolVolTQ!
 Molar volume of phase DIAMOND_A4 equals zero.
 No molar volume data in database?


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I am not sure if the GES file has errors or some parameters in the driving files are not correct. Is it possible that you can help me to have a look of the GES file? Or how can I fix the problem? Attached please kindly find the driving file and the corresponding GES file. Thanks in advance!

Best regards,
Yongliang Ou

[Bernd]

Dear Yongliang Ou,

at first glance it looks as if there were no molar volume given for DIAMOND_A4 in the database which you are using. However, the case is more tricky: DIAMOND_A4 is a phase which is fully stoichiometric in Mg (c=0) and very close to stoichiometric for Si (99.999934 wt% in your example). While the first condition is set automatically by MICRESS, the second cannot. Therefore, you should set the phase to stoichiometric by hand in section "Phase diagram - input data" (Version 6.4):

# 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}>
# List of relative criteria on phase composition
# <criterion_higher | criterion_lower>, phase No 1, phase No 2, component No
# List of source changes for diffusion data
# <switch_diff_data>, Phase-No., reference phase
# Switch: Add composition sets for calculation of diffusion/volume/enthalpy data
# <diff_comp_sets | vol_comp_sets | enth_comp_sets>, phase list
# End with 'no_more_stoichio' or 'no_stoichio'
2 1 2
no_more_stoichio

Otherwise, MICRESS tries to use c(Si) as a condition when calculating the single-phase equilibrium for obtaining the molar volume and obviously fails...

Setting the correct stoichiometric condition is crucial also for the ongoing simulation.

Btw: It seems your simulation also needs some increase of spatial resolution.

Bernd