About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technology 2026: Advancement in Energy Materials - Theory, Simulation, Characterization, Application
|
| Presentation Title |
Phonon Dynamics and Thermal Transport in Tl3VSe4 |
| Author(s) |
Yoel F. Lencina Wendt, Chen Li |
| On-Site Speaker (Planned) |
Yoel F. Lencina Wendt |
| Abstract Scope |
Solids with ultralow thermal conductivity are vital for thermoelectrics, making their theoretical prediction significant. Thermal transport mechanisms in crystalline Tl3VSe4, particularly the role of coherent lattice excitations and phonon propagation under anharmonic dynamics, have been recently debated. This study examines phonon dynamics in Tl3VSe4 using inelastic x-ray scattering (IXS), revealing temperature-dependent low-lying acoustic modes that are inconsistent with current literature calculations. Furthermore, ab-initio DFT simulations were conducted to model lattice dynamics under various theoretical limits: starting from harmonic approximation to including higher orders of anharmonicity and temperature. Scattering rates were then extracted for comparison with experiment. Furthermore, our model predicts that particle-like phonons contribute most to thermal conductivity compared with coherent excitations. By investigating the interplay between phonon scattering processes and coherence, this work aims to bridge the theoretical gap between particle-like and diffusive processes in Tl3VSe4 and other complex thermoelectrics. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Mechanical Properties, Computational Materials Science & Engineering |