About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Validation, and Uncertainty Quantification
|
Presentation Title |
Optimizing Thermoelectric Compositions to Achieve Extraordinary Properties |
Author(s) |
Andrew Raine Falkowski, Taylor D. Sparks |
On-Site Speaker (Planned) |
Andrew Raine Falkowski |
Abstract Scope |
Discovering new thermoelectric materials requires a careful balance between competing properties. Data-driven approaches offer new avenues for materials discovery, but suffer from systematization bias; that is, a reliance on preselected candidate lists derived from researcher expectations. Fractional optimization shows promise in overcoming this issue by utilizing model knowledge of chemical systems to find optimal compositions with high fractional resolution. Borrowing concepts from neural style transfer, fractional optimization adjusts the fractional components of a compound to maximize or minimize one or more predicted properties. Here, we demonstrate the capabilities of fractional optimization in finding new thermoelectric materials using a compositionally restricted attention-based network trained on non-stoichiometric compounds with dopants of varied concentration. Promising dopants for a variety of chemical systems were identified that balance thermal and electric transport. These systems were optimized to create compositions with predicted properties that are competitive with and exceed the properties of known thermoelectric materials. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Energy Conversion and Storage, Other |