About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Transitioning to Third-Generation CALPHAD: Overcoming Physical Property Artifacts in the Cr-Fe System |
| Author(s) |
Daozheng Li, Wei Xiong |
| On-Site Speaker (Planned) |
Daozheng Li |
| Abstract Scope |
The transition to third-generation CALPHAD marks a critical evolution in computational materials design. Unlike second-generation models constrained by empirical polynomials above 298.15 K, third-generation assessments utilize physically grounded models from 0 K to the liquidus. While this physical rigor is essential for reliable extrapolation into higher-order multicomponent spaces, it introduces complex modeling challenges.
A primary challenge is accurately describing the temperature dependence of magnetic properties, such as the Curie temperature, in complex intermetallic phases. Defining these strictly within an isolated intermetallic frequently generates unphysical high-temperature artifacts. This presentation resolves these anomalies by directly linking the magnetic properties of the intermetallic phases to their parent disordered phase. Using the Cr-Fe Sigma phase as an example, we demonstrate that coupling its magnetic parameters to the disordered BCC solution eliminates anomalous deviations, ensuring physical rigor for advanced database development. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |