| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermodynamics and Phase Diagrams Applied to Materials Design and Processing: An FMD/SMD Symposium Honoring Rainer Schmid-Fetzer
|
| Presentation Title |
Thermodynamic models from ab initio insights |
| Author(s) |
Joerg Neugebauer, Jing Yang, Lifang Zhu, Mira Todorova, Tilmann Hickel |
| On-Site Speaker (Planned) |
Joerg Neugebauer |
| Abstract Scope |
Early on, ab initio data were successfully used in CALPHAD modeling to cover phases for which experimental data were lacking. The common approach was to use T=0K ab initio calculated energies together with CALPHAD models such as the sublattice model, or analytical models to capture the temperature dependence. Accurate and systematic data sets have become available with the advent of finite temperature ab initio calculations and high throughput simulations over a large chemical composition space. These allow validation and extension/revision of popular CALPHAD models and assumptions. Examples, that will be discussed in the talk are the temperature dependence of solids from T=0K up to the melting temperature, the heat capacity of liquids, and the extension/replacement of the sublattice model by defect chemistry models originally developed to describe point defects in semiconductors. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |