| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium on Thermodynamics of Microstructure Stability and Evolution
|
| Presentation Title |
The development of phenomenological thermodynamic energies |
| Author(s) |
Yijia Gu |
| On-Site Speaker (Planned) |
Yijia Gu |
| Abstract Scope |
Thermodynamic energy is critical to materials modeling. The CALPHAD-type thermodynamic free energy of a phase is a function of composition and temperature, which serves as standard for most research and industrial applications. However, since many material properties are derived from the first or second derivatives of total free energies, a formulation of free energy as a function of structural variables can be more useful for exploring material microstructures and associated properties. These specialized thermodynamic free energies are known as phenomenological thermodynamic energies, as they are developed based on the observed properties and phase transitions. This presentation will illustrate the development of phenomenological thermodynamic energies using VO2, CaTiO3 and AlScN as examples. It will demonstrate how to construct these energies based on the symmetry of crystal structures, specific functions or properties of interest, and associated phase transformations. The presentation will also discuss the applications of these energies in materials modeling. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Other |