TQ4 parallel-alnipt input file

[jfunicamp]

Hello, I'm having some trouble running the TQ4 example "parallel-alnipt". I've already compiled the sim1 exacutable but I don't know how the input file is made. Could you please provide a input file example?

[sundmanbo]

The sim-alnipt.F90 is the main program, if you compiled and linked it as described in the README file th program should start by asking for an input file. I provided one with the setup.DAT file You can edit that if you want to test some other compositions or temperatures. For simulating some other system you have probably to modify the main program.

[jfunicamp]

Hello professor Sundman, thank you for your kind reply. I compiled and linked the program sim-alnipt.F90 with Linksim script, then the program sim1 asks for the input file. But I couldn't find the file setup.DAT that you cited, what is the path to that file?

[sundmanbo]

I see that the README as well as the setup.dat files are missing on Github. I will update the site but enclose the setup file in this message

Best wishes

Bo Sundman

Den lör 2 okt. 2021 kl 13:29 skrev jfunicamp @.***>:

Hello professor Sundman, thank you for your kind reply. I compiled and linked the program sim-alnipt.F90 with Linksim script, then the program sim1 asks for the input file. But I couldn't find the file setup.DAT that you cited, what is the path to that file?

— You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/sundmanbo/opencalphad/issues/50#issuecomment-932736111, or unsubscribe https://github.com/notifications/unsubscribe-auth/AB64Y5UNRQVADELW7J4P76DUE3ULBANCNFSM5ETT3WMQ . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

[jfunicamp]

Thanks Professor Sundman, I was able to successfully reproduce the example with the input file you provided. Now I'm going to try to adapt it to my alloy. Thank you very much

[sundmanbo]

Very nice, be aware that I used mobilities in this example because I do not really understand how to convert to diffusion coefficients and mobilities can be used directly if one knows the gradients in chemical potentials. But one has to make sure that the amount of atoms in each gridpoint does not change ... unless one has interstitials and vacancies in a sublattice and I have not figured out how to handle that.

Another simplification is that I ignore any ordering transformations in the FCC, there is an L1_0 ordered phase that may become stable but I assume that does not change the kinetics, diffusion will occur between nearest neighbour sites, not within sublattices (except for interstitials). It may have a small influence on the chemical potentials.

If you have problems you are welcome to ask more (but not about kinetics, I prefer not to bother with that, although I know the main use of thermodynamics is to model simulations) and please send me a copy if you publish something.

Best wishes

Bosse

Den lör 2 okt. 2021 kl 17:54 skrev jfunicamp @.***>:

Thanks Professor Sundman, I was able to successfully reproduce the example with the input file you provided. Now I'm going to try to adapt it to my metal alloy. Thank you very much

— You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/sundmanbo/opencalphad/issues/50#issuecomment-932774271, or unsubscribe https://github.com/notifications/unsubscribe-auth/AB64Y5TS7OIUYVLHXS2NL63UE4TKBANCNFSM5ETT3WMQ . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

[jfunicamp]

Thank you very much for your considerations Professor Sundman, it helped me a lot to understand how the calculations are being done. The use of the product of mobility (in mol/m²/s) by the chemical potential to obtain the mass flow is genious. But I'm still wondering how opencalphad calculates mobility in order to provide the result in units of mol/m²/s, would you have any recommendations of reading about the model? I built a mobility database for a multicomponent alloy based on MQ parameter of binary systems. The values that opencalphad is providing as mobility are just the diffusion activation energy, which would be in J/mol. Therefore, I don't know what other parameter should be indicated for the calculation to result in the units of mol/m²/s. If you have any tips on this. I greatly appreciate your availability. And if I publish something about it I will gladly send you a copy.

Best regards

[sundmanbo]

As I wrote I do not understand how to convert mobilities to diffusion coefficients, it involves the second derivatives of G (the Darken stability factor). In the Al-Ni-Pt example I just set a constant mobility value, the same for all 3 elements. In OC (as in TC) the mobilities are the values stored in the database and DICTRA has a model to transform these to diffusion coefficients but I have not bothered to implement this, I hope for someone interested in kinetics to help me. I think one can use mobilities directly, that would simplify things. As long as one does not have vacancies in any sublattice one can use mole fractions to restrict the number of atoms in each gridpoint (volume element). If there is diffusion of C on interstitial sites it is more complex as vacancies can be created or disappear during the simulation at each grid point.

You can use my email, @.***, directly. It is a bit unnecessary to communicate via github.

Best wishes

Bosse

Den sön 3 okt. 2021 kl 15:09 skrev jfunicamp @.***>:

Thank you very much for your considerations Professor Sundman, it helped me a lot to understand how the calculations are being done. The use of the product of mobility (in mol/m²/s) by the chemical potential to obtain the mass flow is genious. But I'm still wondering how opencalphad calculates mobility in order to provide the result in units of mol/m²/s, would you have any recommendations of reading about the model? I built a mobility database for a multicomponent alloy based on MQ parameter of binary systems. The values that opencalphad is providing as mobility are just the diffusion activation energy, which would be in J/mol. Therefore, I don't know what other parameter should be indicated for the calculation to result in the units of mol/m²/s. If you have any tips on this. I greatly appreciate your availability. And if I publish something about it I will gladly send you a copy.

Best regards

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