About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Characterizing Thermodynamic Predictions Across Interatomic Potentials |
| Author(s) |
Lucas M. Hale |
| On-Site Speaker (Planned) |
Lucas M. Hale |
| Abstract Scope |
Classical molecular dynamics simulations can be powerful tools for investigating thermodynamic properties as they reveal linkages between atomic-level interactions and larger-scale behaviors, and existing interatomic potentials offers a large collection of “virtual” elements to explore. The NIST Interatomic Potentials Repository project has designed and performed high throughput calculations to evaluate temperature-dependent properties of crystalline structures and liquid phases. These calculations include dynamic structure relaxations, and evaluations of free energy, elastic constants, diffusion, viscosity and melting temperatures. All results are presented on the NIST Interatomic Potentials Repository website and can be queried and explored from the potentials.nist.gov database. The calculation methods, high throughput tools, and APIs for database exploration are made available as part of the iprPy Python package. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations |