COMPOSITIONS_SET in AMEND_PHASE_DESCRIPTION

[Marcelo Falcão de Oliveira]

Dear pycalphad community,

     I'm a newby facing some troble with a database parsing (maybe processing). Such a database has a TYPE-DEF flag with the following command:

     TYPE-DEF S IF((NB OR TI OR V) AND (C OR N)) THEN

              GES AMEND_PHASE_DESCRIPTION @ COMP-SETS,, NB TI V : C N : !

     

       I realized that the parser (tdb.py) can not read the IF statement, neider COMP-SETS or enven COMPOSITION_SETS. In short, I don't think pycalphad can process such information.

      However, of course, when I simply exclude such TYPE-DEF from the database, and also the S  flag from the two phases affected by it, pycalphad can properly read the data.

      By checking the thermocalc documentation set I found the following information:

  "COMPOSITION_SETS 

    Use this for solution phases that may have miscibility gap(s). However, this is less important today and often unnecessary to define additional composition set(s), since the implemented Global Minimization Technique can usually detect and add such composition set(s) in an automatic manner where it is really necessary during equilibrium calculations (of singlepoints, stepping or mapping)."

Finally, my question: 

Can pycalphad also detect and add such composition set(s) in an automatic manner? Does it implement the Global Minimization Technique or something equivalent?

Thank you!

  

[brandon...@gmail.com]

Hi Marcelo,

Thanks for your question. 

It is safe to comment out those lines in the TDB. PyCalphad uses a global minimization method and can add additional composition sets automatically. 

T cheers,

Brandon Bocklund

On Aug 15, 2022, at 1:25 PM, 'Marcelo Falcão de Oliveira' via pycalphad <pyca...@googlegroups.com> wrote:

Dear pycalphad community,

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[Marcelo Falcão de Oliveira]

Dear Brandon,

    Thank you very much for your prompt response! It helped a lot! By the way, coincidentally, I've recently seen your fresh paper on JALCOM. I was looking for data on Fe-Al-TM... I think it is you..., congratulations for your work.

Best regards,

--

Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP

Av. João Dagnone, 1100,  Jd. Sta Angelina

CEP: 13563-120, São Carlos - SP - Brasil

e-mail: marcelo...@usp.br
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