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How do you create pseudo-binary phase diagrams using Thermo-Calc? For instance how would I recreate the pseudo-binary phase diagrams shown below. I would prefer a method of doing this in the GUI (graphical mode), but if that's not possible I'll settle for a solution using the console mode.

enter image description here

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3 Answers 3

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Thermo-Calc does not currently allow pseudo-binary phase diagrams using the graphical mode. The console mode has to be used to calculate them. For using the console mode, I would recommend looking at and following Example 17 in the Thermo-Calc Console Mode Example Manual.

To summarize, you have to (1) Define your components as the compounds in the pseudo-binary system, (2) Set the conditions in terms of these components, (3) Calculate the initial equilibrium, (4) Map the phase boundaries using the fraction of one component as the x-axis and temperature as the y-axis, and (5) Plot the phase diagram.

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    $\begingroup$ Thank you for clarifying! It seems that the example requires suppressing the phases off the composition line. But how would I know what these are beforehand? $\endgroup$
    – sgp45
    May 3, 2023 at 18:20
  • $\begingroup$ I would recommend first doing the calculation while ignoring the reject/restore steps if you are using a database other than that in the example, as those are for the example's particular system and database. $\endgroup$
    – rmza7
    May 4, 2023 at 19:35
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Alloy Theoretic Automated Toolkit (ATAT)

ATAT is a generic name that refers to a collection of alloy theory tools developped by Axel van de Walle, in collaboration with various research groups and with various sources of financial support.

sqs2tdb module

  • Software tool for high-throughput CALPHAD (CALculation of PHAse Diagram) from first-principles,
  • A. Walle, R. Sun, Q.-J. Hong, S. Kadkhodaei, Software tools for high-throughput CALPHAD from first-principles data. Calphad, 58, 70-81, 2017. DOI: 10.1016/j.calphad.2017.05.005
  • Download: link
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    $\begingroup$ That seems interesting but do you know how to use Thermo-Calc to make pseudo-binaries? $\endgroup$
    – sgp45
    Apr 30, 2023 at 21:01
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In Thermo-Calc 2022a and onwards it appears you can use the material-to-material calculator to extract phase information for a linear gradient between two compositions.

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