6 votes

How to create pseudo-binary phase diagrams using Thermo-Calc GUI?

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 ...
Camps's user avatar
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6 votes
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Best protocol for finding liquid–solid coexistence curve in molecular dynamics?

I'm not an expert in this area, but I think there are currently several approaches to this, none of them undisputed. Maybe this recent paper that tests a few of those methods will provide some ideas/...
s47's user avatar
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6 votes
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Is it possible to analytically solve for a particular phase region of a CALPHAD database? (instead of guessing and checking)

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 ...
Brandon Bocklund's user avatar
5 votes

How can I determine the amount of cementite formed (in g) per 100 g of steel?

I think you are considering the carbon % in alpha-solid solution and Fe3C as the overall percentages of alpha-solid solution and Fe3C in the alloy. For example - 6.7% is the carbon amount in Fe3C, it ...
Niraja moharana's user avatar
5 votes

What information about a crystalline solid material goes into calculating phase diagrams in Thermo-Calc, and how?

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 ...
Niraja moharana's user avatar
4 votes

Best protocol for finding liquid–solid coexistence curve in molecular dynamics?

While this is not a direct answer, it might hopefully offer some inspiration from a neighbouring field. It turns out that there is something called DNA melting. The DNA melting temperature is defined ...
agaitaarino's user avatar
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3 votes
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How to create pseudo-binary phase diagrams using Thermo-Calc GUI?

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 ...
rmza7's user avatar
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3 votes

How to calculate phase regions using CALPHAD for higher order systems (>3 elements)?

I assume someone at TCSAB (which market Thermo-Calc) can answer this better but as I participated in developing TC a long time ago and now I work on a similar free software called OpenCalphad (I ...
Bo Sundman's user avatar
1 vote
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How to apply sublattice model for a ternary system?

Turns out, the clue was in the peritectic points listed in the abovementioned publication. For the epsilon phase, they were all with zero mole fraction (to three digits precision) silver. Calculating ...
asbjos's user avatar
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1 vote

How to create pseudo-binary phase diagrams using Thermo-Calc GUI?

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.
STP's user avatar
  • 11
1 vote

How to check for phase separation in polymer simulations?

Turns out the best way to spot phase transitions in polymers is to run the extended cell simulations and calculate surface tension, as seen in this paper: http://dx.doi.org/10.1063/1.3227905.
megamence's user avatar
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