About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
High-temperature Elastic Moduli: A Tool for Understanding Chemical Bonding in Thermoelectric Materials |
Author(s) |
Alexandra Zevalkink |
On-Site Speaker (Planned) |
Alexandra Zevalkink |
Abstract Scope |
In the study of thermoelectric materials, the elastic moduli are valuable for predicting and interpreting trends in lattice thermal conductivity, as well as some aspects of electronic conductivity. However, experimental reports of the elastic constants of functional materials are relatively sparse, and temperature-dependent data is even less common. In our lab, we measure the elastic constants of polycrystalline and single crystalline thermoelectric materials across a wide temperature range (250-1300 K) using resonant ultrasound spectroscopy with Al2O3 buffer rods to separate the transducers from the hot zone. Complementary DFT calculations of the elastic tensors and phonon dispersions are critical to interpreting the results of such measurements. In this talk, I will discuss how the complementary use of experimental elasticity measurements and computed phonons can be used to interpret trends in thermal conductivity of several classes of thermoelectric materials, including the compressed chalcopyrite KAg2SbS4 and the rocksalt GeSe-AgBiSe2 alloys. |
Proceedings Inclusion? |
Planned: |
Keywords |
Energy Conversion and Storage, Phase Transformations, |