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8

Thanks to Tyberius for pointing out one issue in the database in their comment. The pycalphad database parser is strict, but also tries to prevent ambiguities or mistakes. I made the following corrections: Changed ELEMENT Y HCP_A3 8.89059+01 5.9664E+03 4.4434E+01 ! to ELEMENT Y HCP_A3 8.89059E+01 5.9664E+03 4.4434E+01 (adding E to the exponent of the mass) ...


6

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 ...


6

In your comment, you mentioned that you may be testing many alloys (100,000s). I will assume that interested in taking more of a screening approach, rather than specifying precisely 100,000 alloys compositions. In that case, it is easy and faster to let pycalphad broadcast the conditions for you. It will skip any conditions that have independent mole ...


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 ...


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 ...


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