Abstract
The advancement of computational tools for material property predictions enables broad search of novel materials for various energy-related applications. However, challenges still exist in accurately predicting the mean free paths (MFPs) of electrons and phonons in a high-throughput frame for thermoelectric property predictions, which largely hinders the computation-driven search for novel materials. In this work, this need is eliminated under the small-grain-size limit, in which these MFPs are restricted by the grain sizes within a bulk material. The maximum ZT is anticipated when the grain size is reduced to the majority electron MFPs. Based on phonon dispersions and electronic band structures predicted by first-principles calculations, a ZT formulation for general nanograined bulk materials under the small-grain-size limit is proposed and is demonstrated with representative oxides.
Original language | English (US) |
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Title of host publication | ECS Transactions |
Publisher | Electrochemical Society Inc. |
Pages | 11-16 |
Number of pages | 6 |
Volume | 69 |
Edition | 9 |
ISBN (Print) | 9781607685395 |
DOIs | |
State | Published - 2015 |
Event | Symposium on Thermoelectric and Thermal Interface Materials 2 - 228th ECS Meeting - Phoenix, United States Duration: Oct 11 2015 → Oct 15 2015 |
Other
Other | Symposium on Thermoelectric and Thermal Interface Materials 2 - 228th ECS Meeting |
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Country | United States |
City | Phoenix |
Period | 10/11/15 → 10/15/15 |
ASJC Scopus subject areas
- Engineering(all)