| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
DFTTK and PyZentropy: High-Throughput Tools for Free Energy Calculations of Individual Configurations and Systems From First-Principles |
| Author(s) |
Nigel Lee En Hew, Luke Myers, Shun-Li Shang, Zi-Kui Liu |
| On-Site Speaker (Planned) |
Nigel Lee En Hew |
| Abstract Scope |
While many large-scale public databases exist for density functional theory (DFT) calculations for properties at 0 K, there has yet to be a major database of DFT properties at finite temperatures. Thus, we have developed a high-throughput Density Functional Theory ToolKit (DFTTK) to calculate the free energies of stable and metastable configurations. To obtain the free energy of a system that consists of many different possible configurations, the authors have also developed PyZentropy, which applies a multiscale entropy approach known as zentropy that combines the free energy of individual configurations through statistical mechanics. In previous studies, the zentropy approach has been shown to predict emergent behaviors, including magnetic phase transitions, Curie/Neel temperature, negative thermal expansion, and the Schottky heat capacity anomaly in materials such as bcc Fe, Invar Fe3Pt, and nickelate YNiO3. With these high-throughput tools, the authors plan to further apply zentropy to other magnetic materials, ferroelectrics, and superconductors. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Magnetic Materials, Phase Transformations |