About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Implementation of an extensible property modeling framework in ESPEI |
Author(s) |
Brandon Bocklund, Aurélien Perron, Kaila Bertsch |
On-Site Speaker (Planned) |
Brandon Bocklund |
Abstract Scope |
Property models are becoming more widely adopted by commercial Calphad databases, but they are not nearly as common in non-commercial or traditional academic Calphad databases. A primary driver is that user-friendly Calphad modeling tools that support property models are not widely available. This presentation will discuss new property modeling capabilities implemented in ESPEI.
These capabilities include both generating property model parameters from data and optimizing generated or pre-existing property model parameters with uncertainty quantification. Two illustrative examples are given, one using ESPEI to generate molar volume model parameters based on the model by Lu for refractory BCC alloys. Second, the extensibility of ESPEI's new property modeling capabilities will be demonstrated by implementing a custom PyCalphad model for BCC elastic stiffness parameters, where ESPEI will be used to generate and compare parameters to the ones assessed by Marker using the same data.
Performed by LLNL under Contract DE-AC52-07NA27344. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, ICME, Phase Transformations |