About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Alloys and Compounds for Thermoelectric and Solar Cell Applications XIII
|
| Presentation Title |
Turning Up the Heat: Designing New Zintl Phases for Thermoelectrics |
| Author(s) |
Prashun Gorai |
| On-Site Speaker (Planned) |
Prashun Gorai |
| Abstract Scope |
Zintl phases are among the best performing thermoelectric materials. However, the large chemical space of Zintl phases, as well as intermetallic compounds in general, remain underexplored. A large number of these phases have been discovered by solid-state chemists driven by chemical intuition and in some cases, through serendipitous accidents. These discoveries have only scratched the surface, given the vast compositional and structural diversity that Zintl phases can accommodate. In this talk, I will highlight our work on computational-driven discovery and design of new Zintl phases for thermoelectrics. I will discuss high-throughput computational searches that have led to the discovery of ABX4 and ABX n-type Zintl phases. I will also discuss how we are leveraging machine learning models to discover large families of Zintl phases and to generate structure-property relationships that are turned into materials design rules. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, Energy Conversion and Storage |