13
votes
What thermodynamic data is collected in order to build a CALPHAD model?
I concur with the answer by Alone programmer, but his answer only gives half the story. The coefficients or the model parameters come into the picture later and are actually obtained by optimization ...
- 331
11
votes
What thermodynamic data is collected in order to build a CALPHAD model?
Basically you need to find $L_{ij}^{m}$ coefficients in the Redlich-Kister polynomials from DFT calculations, related to temperature as:
$$L_{ij}^{m} = a_{ij}^{m} + b_{ij}^{m} T + c_{ij}^{m} T \ln(T) ...
- 2,924
8
votes
Accepted
Pycalphad most efficient way to gather equilibirum phase data for set of alloy compositions?
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 ...
- 1,718
8
votes
Accepted
Pycalphad "Failed while parsing" Yttrium from light alloys database
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 ...
- 1,718
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 ...
- 21.9k
6
votes
Accepted
Thermo-Calc: how to suspend specific composition sets?
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 ...
- 1,718
6
votes
For a Thermo-Calc database, is it possible to view the equation/parameters of the Gibbs free energy models?
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 ...
- 331
6
votes
What thermodynamic data is collected in order to build a CALPHAD model?
As a retired professor in Computational Thermodynamics I am happy that young students try to use the Calphad methods to understand materials. However, to model a phase using Calphad there are some ...
- 306
6
votes
Accepted
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 ...
- 1,718
5
votes
Thermo-calc: Calculate precipitation driving force by parallel tangent construction
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 &...
- 1,718
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 ...
- 866
5
votes
Accepted
How to get order constitution data for single equilibrium calculation in Thermo-Calc's TC Python module?
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 ...
- 1,718
3
votes
Accepted
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 ...
- 309
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 ...
- 306
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.
- 11
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