About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium: Data-Driven Materials Discovery and Phase Stability
|
| Presentation Title |
Bonding-Driven Discovery and Design of Thermoelectric Materials |
| Author(s) |
Shima Shahabfar, Zhi Li, Mercouri Kanatzidis, Christopher M. Wolverton |
| On-Site Speaker (Planned) |
Shima Shahabfar |
| Abstract Scope |
Discovery and design of high-performance thermoelectrics is challenging, requiring simultaneous optimization of electrical and lattice thermal transport properties that are difficult to predict from composition or structure alone. Here we discuss our efforts to develop a chemical bonding-based framework for accelerating thermoelectric materials discovery, moving beyond conventional structure-property descriptors to capture the intermediate, non-classical bonding character underlying many high-performance thermoelectrics. Using first-principles electronic structure calculations, we quantify electron sharing and charge transfer across a broad set of binary and ternary chalcogenides and halides, and identify bonding signatures that correlate with anharmonicity and low lattice thermal conductivity. |
| Proceedings Inclusion? |
Planned: |