I want to get the equations that model free energy for a given phase in a given alloy system (see attached image). I do not just want to get values of free energy for specific compositions. Is it possible to extract the equations themselves from a Thermo-Calc database? Ideally, I'd like to be able to do this in TC_Python, but if it's only possible in Console Mode I could work with that.

Example Output I found (but don't know the code used to generate it):

        PARAMETER G(HCP_A3,CO:VA;0)  298.15  +GHSERCO;,,N !
        PARAMETER G(HCP_A3,NI:VA;0)  298.15  +GHCPNI;,,N !
        FUNCTION GHSERCO    298.15  +310.241+133.36601*T
        +72527*T**(-1)  1768.0  Y  -17197.666+253.28374*T
        -40.5*T*LN(T)+9.3488E+30*T**(-9);,,   N !
        FUNCTION GHSERNI    298.15  -5179.159+117.854*T
        1728.0  Y  -27840.655+279.135*T-43.1*T*LN(T)
        +1.12754E+31*T**(-9);,,  N   !
        PARAMETER L(HCP_A3,CO,NI:VA;0)  298.15  -1620-.385*T;,,N !
        PARAMETER TC(HCP_A3,CO:VA;0)  298.15  +1396;,,N !
        PARAMETER BMAGN(HCP_A3,CO:VA;0)  298.15  1.35;,,N !
        PARAMETER TC(HCP_A3,NI:VA;0)  298.15  633;,,N !
        PARAMETER BMAGN(HCP_A3,NI:VA;0)  298.15  .52;,,N !
        PARAMETER TC(HCP_A3,CO,NI:VA;0)  298.15  411;,,N !
        PARAMETER TC(HCP_A3,CO,NI:VA;1)  298.15  -99;,,N!
        PARAMETER BMAGN(HCP_A3,CO,NI:VA;0)  298.15  1.046;,,N !
        PARAMETER BMAGN(HCP_A3,CO,NI:VA;1)  298.15  .165;,,N !
  • 2
    $\begingroup$ +1. Welcome to our new community, and thank you for contributing your question here !!!! We hope to see much more of you !!!! Can you please copy and paste the code into the question, instead of giving a screenshot? This way the code is searchable, and people will find the question when they search similar things in Google. $\endgroup$ Oct 9 '20 at 23:27

I am not sure about TC-Python but in console mode, you can access the Gibbs energy equations directly using the Gibbs Energy System (GES) module. In case you need the details about a particular phase then you have to first define the system as usual and then after retrieving the data go to the GES module and use the List_phase_data command. You will have to specify the phase and then you will get the thermochemical data for that phase. It includes the sublattice information and the Gibbs energy equations along with the temperature ranges where they are applicable. However, this command will give you everything in a condensed form. Some of the repeating equations will be replaced by symbols. You can get information about those symbols by using List_symbols command along with the symbol name (for example list_symbols GHSERCO). There are several other applications, like modifying the phase description as per your requirement (for example turning off the effect of magnetic ordering for a phase). You can refer to the documentation for further details regarding the Gibbs energy system module.

I tried PURE database and was able to get the same output as you have attached to your question.

  • 1
    $\begingroup$ +10. Great to have this unanswered question taken care of, and your answer has a good amount of detail! $\endgroup$ Oct 24 '20 at 14:52
  • $\begingroup$ You have to post 7 more questions or answers in the next 24 hours to fulfill commitment: area51.stackexchange.com/users/209058/achintya-patra . Do you think you can do it please? :) $\endgroup$ Oct 24 '20 at 21:36
  • $\begingroup$ There's a $50 bounty on this thermo-calc question, and you are our top user in the thermo-calc tag! Do you know anything about that question's topic that could help the user in any way at all? mattermodeling.stackexchange.com/q/3785/5 $\endgroup$ Apr 20 '21 at 22:23

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