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if you had access to the database equations for a given alloy system, could you analytically solve (and thus solve quickly) for the conditions (i.e., temperatures and compositions) that would produce the phase combination that you desire? Generally, the answer to this question is no. If we knew how to predict which phases were stable analytically without ...


5

Thermo-Calc creates new composition sets from the global minimization process and you cannot, to my knowledge, have direct control of preventing certain composition sets from being created. Disabling global minimization (removing .enable_global_minimization()) may get you what you need, but you should be careful to ensure that the composition set of FCC_L12 ...


5

I don't have access to TC-Python, so I can't offer advice on how to use the API specifically. This is more of a workaround than a direct way to get Thermo-Calc to tell you whether the phase is ordered or disordered. Are you able to get the site fractions from an equilibrium calculation? In console mode, you can use the Y(CR,BCC_B2#2) syntax. My understanding ...


5

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 ...


4

Thermo-Calc's DGM is the normalized parallel tangent driving force per mole of components. To be able to compute the driving force of a phase, it must be set to "dormant" status so that it cannot become stable, but the driving force can still be computed. Here's an example macro of how this could be done in Thermo-Calc: @@ These commands can be ...


4

Enthalpy and entropy are the temperature dependent terms in free energy from which enthalpy is a dominant term mainly at lower temperature and entropy is dominant at higher temperature (because randomness is more at higher temperature). This temperature effect can be considered by utilizing the heat capacity at constant pressure (Cp). Phonopy code is there ...


4

I have faced a similar issue and it seems that something happens while calling calculate(). I think it may be because when you use the same single equilibrium calculation for determining the Gibbs energy it does without suspending the other phase and this might be creating the problems, but I am not sure. I would suggest trying two different single ...


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