About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Normal Mode Description of Atomic Diffusion |
| Author(s) |
Carla Cabero del Hierro, Jaeyun Moon |
| On-Site Speaker (Planned) |
Carla Cabero del Hierro |
| Abstract Scope |
Many thermodynamic and thermal properties of simple dielectric crystals are successfully described by decomposing atomic motion into normal modes. Here, we extend this normal-mode framework beyond crystalline solids to liquids and dilute gases. By applying a generalized mode decomposition to molecular dynamics trajectories, we demonstrate that the temperature-dependent self-diffusion coefficients of these phases can be accurately reconstructed by summing the contributions of individual modes. These findings suggest that normal modes provide a unified microscopic framework for describing atomic dynamics and transport across the three principal phases of matter. |
| Proceedings Inclusion? |
Planned: |