Dear Bernd,
Thank you for all your comments and feedback. I apologise in advance for spamming this forum with this long message but many comments and questions resulted from the previous discussion. Regarding the interface energy, as a first approach, I estimated this physical value through the property model calculator of Thermo-Calc, i.e. from 6.9E-06 to 7.8E-06 J/cm^2 within the temperature range from liquidus to solidus. When using individual values from this interval, I experienced issues concerning the stability of the interface, mainly when varying distance between predefined positions of gamma seeds and process conditions. Therefore, may I ask you about any previous experience when using this TC module? I could not find additional information on the forum.
The following captions correspond to a series of simulations when utilising higher values such as a) 1E-04, b) 7E-05, c) 5E-05, d) 3E-05 and e) 1E-05 J/cm^2 for the 0/1 interface with a grid size of 0.01 micrometres. It is worth to mention that same re-linearisation option (‘local’) and process conditions were implemented for all these.
a) 1E-04 J/cm^2
- a) 1E-04 J/cm^2
- micress-1.png (96.75 KiB) Viewed 2146 times
b) 7E-05 J/cm^2
- b) 7E-05 J/cm^2
- micress-2.png (85.26 KiB) Viewed 2146 times
c) 5E-05 J/cm^2
- c) 5E-05 J/cm^2
- micress-3.png (88.97 KiB) Viewed 2146 times
d) 3E-05 J/cm^2
- d) 3E-05 J/cm^2
- micress-4.png (84.39 KiB) Viewed 2146 times
e) 1E-05 J/cm^2
- 1E-05 J/cm^2
- micress-5.png (94.27 KiB) Viewed 2146 times
I read in the forum that ‘holes’ are caused by unstable interfaces and therefore, the interface energy shall be calibrated. Would be correct to say that after these trail-and-error simulations, 5E-05 J/cm^2 might be the most suitable value for the 0/1 interface?
I recently ran two additional simulations varying the re-linearisation options as
a) 'globalF' and
b) 'local'; but utilising a higher interface energy for the 0/1 interaction, i.e. 7E-05 J/cm^2 (and stabilisation parameter of 7E-04 J/cm^2). Also, I increased the resolution by a factor of 10 (i.e. 1000 x 5000 cells) and implemented ‘globalG’ for the solid/solid phase interactions. The following caption depicts the outcome of these simulations.
- XZ-01
- XZ-01.png (247.2 KiB) Viewed 2146 times
As it can be seen, no qualitative difference could be considered significant, however, an evident dissimilarity is observed when examining one of the solute profiles at the primary dendrite arm for both simulations (these curves correspond to the same time-step),
- XZ-01-profile
- XZ-01-profile.png (71.28 KiB) Viewed 2146 times
Based on these quantitative results, I am wondering if it would be reasonable to keep implementing ‘local’ re-linearisation over the interface region to achieve 'higher' exactness?
In my current setup, I utilise 5E-06 J/cm^2 because this value renders a good qualitative agreement (see the following caption) on the experimentally measured primary arm spacing . However, I am still doubtful if this calibrated value, which is even smaller than those estimated via TC, would make sense to approach 'realistic' results.
- XZ-02
- XZ-02.png (124.75 KiB) Viewed 2146 times
Finally, as previously described, with the implementation of a higher resolution (1000 x 5000 cells), ‘globalF’ and ‘globalG’ accordingly; I am still generating error = 40200, but also additional messages and errors that I did not encounter previously. May I ask you about description of these and how to approach them?
A)
Fast moving fragment(s) relinearized LIQUID/FCC_L12 (7)
Fast moving fragment(s) relinearized LIQUID/FCC_L12#2 (18)
Fast moving fragment(s) relinearized LIQUID/FCC_L12#3 (11)
Fast moving interface(s) relinearized FCC_L12/FCC_L12#2 (3)
Fast moving interface(s) relinearized FCC_L12/FCC_L12#3 (3)
B)
Phase 2 disappeared at 1.2001872E-03 s
C)
Checking for nucleation Nucl.Ph: 2 error= 40200
Thermo-Calc error 1611 MICRESS error 20 phases 1/ 2
--> Force automatic start values
initialisation failed, error = 2 interface FCC_L12/FCC_L12#2
D)
--> Force automatic start values
# Error number 40200 in Interface 0/ 393
# time: 1.100000000000000E-003 s
# Serious error in linearisation!
trying hard phases 1 2 level: 4 zp= 99257 error= 30201
trying harder! Error = 30201
trying even harder! Error 30201
--> Force automatic start values
--> Force automatic start values
--> Force automatic start values
--> Force automatic start values
# Error number 105 in Interface 1/ 393
# time: 1.100000000000000E-003 s
# Serious error in linearisation!
Updating of diffusion data from database...
MICRESS error 24 phases 2/ 2
E)
Updating of diffusion data from database...
MICRESS error 22 phases 2/ 2
Diffusion data not updated in phase FCC_L12#2
MICRESS error 22 phases 2/ 2
Composition dependence temporarily disregarded in phaseFCC_L12#2 / Constituent-1
MICRESS error 22 phases 2/ 2
Composition dependence temporarily disregarded in phaseFCC_L12#2 / Constituent-2
MICRESS error 22 phases 2/ 2
Composition dependence temporarily disregarded in phaseFCC_L12#2 / Constituent-3
MICRESS error 22 phases 2/ 2
Composition dependence temporarily disregarded in phaseFCC_L12#2 / Constituent-4
MICRESS error 22 phases 2/ 2
Composition dependence temporarily disregarded in phaseFCC_L12#2 / Constituent-5
MICRESS error 22 phases 2/ 2
Composition dependence temporarily disregarded in phaseFCC_L12#2 / Constituent-6
MICRESS error 22 phases 2/ 2
Composition dependence temporarily disregarded in phaseFCC_L12#2 / Constituent-7
MICRESS error 22 phases 2/ 2
Composition dependence temporarily disregarded in phaseFCC_L12#2 / Constituent-8
MICRESS error 22 phases 2/ 2
Composition dependence temporarily disregarded in phaseFCC_L12#2 / Constituent-9
complete relinearisation!
trying hard phases 3 0 level: 3 zp= 101937 error= 104
trying hard phases 3 0 level: 3 zp= 100137 error= 104
Thermo-Calc error 1611 MICRESS error 14 phases 0/ 3
trying hard phases 2 0 level: 3 zp= 98255 error= 104
trying hard phases 2 1 level: 3 zp= 98255 error= 30201
F)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Warning in spfAddPhInkr, t=0.1100002E-02
Wrong fractions at nTupelp= 1735
sum = 3.000000
x,y,z = 57 1 99
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Warning in spfAddPhInkr, t=0.1100002E-02
Wrong fractions at nTupelp= 1736
sum = 3.003789
x,y,z = 58 1 99
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Warning in spfAddPhInkr, t=0.1100002E-02
Wrong fractions at nTupelp= 1737
sum = 3.037011
x,y,z = 58 1 100
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Warning in spfAddPhInkr, t=0.1100002E-02
Wrong fractions at nTupelp= 1738
sum = 3.000000
x,y,z = 58 1 98
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Warning in spfAddPhInkr, t=0.1100002E-02
Wrong fractions at nTupelp= 1739
sum = 3.000000
x,y,z = 59 1 99
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Thanks for taking the time to read this.
Best regards,
Mauro