About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
3rd Generation Modeling of Pure Elements Down to 0 K with pycalphad and ESPEI |
Author(s) |
Alexander Richter, Allison Beese, Zi-Kui Liu |
On-Site Speaker (Planned) |
Alexander Richter |
Abstract Scope |
Multiple physical-based models have been proposed to model heat capacity down to 0 K for pure elements to build upon or serve as an alternative to the current SGTE description. To enable use of these tools, these models have been added to pycalphad, an open-source python library, the models parameters can then be found by fitting low temperature heat capacity data with ESPEI, another open-source python library. Good matching is seen between experimental values and models implemented in pycalphad and ESPEI. Implementation of these physical-based models into these open-source CALPHAD tools will allow for easier generation of new Gibbs parameters for pure elements inputs in thermodynamic databases, which will be demonstrated on the Cu-Fe-Ni system from our developing database for functionally graded materials. |
Proceedings Inclusion? |
Planned: |