| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Neutron and X-ray Scattering in Materials Science and Engineering
|
| Presentation Title |
Phonon Dynamics and Thermal Transport in Tl3VSe4 |
| Author(s) |
Yoel Franco Lencina Wendt, Qingan Cai, Brian Sales, Ayman Said, Chen Li |
| On-Site Speaker (Planned) |
Yoel Franco Lencina Wendt |
| Abstract Scope |
Solids with ultralow thermal conductivity (κ ) 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 via VASP to model lattice dynamics under various theoretical limits: starting from harmonic approximation to including higher orders of anharmonicity. Thermal transport properties such as κ, phonon linewidths and scattering rates (τ) were then extracted for comparison with experiment. 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. Our inconclusive results so far indicate that the transverse-acoustic modes are not harmonic. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Mechanical Properties, Other, Energy Conversion and Storage |