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 (MFFs) 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. A new criterion for ZT evaluation is proposed for general nanograined bulk materials and is demonstrated with representative oxides.
| Original language | English (US) |
|---|---|
| Title of host publication | Mechanics of Energy Storage and Conversion - Batteries, Thermoelectrics and Fuel Cell |
| Publisher | Materials Research Society |
| Pages | 25-30 |
| Number of pages | 6 |
| Volume | 1774 |
| ISBN (Electronic) | 9781510826298 |
| DOIs | |
| State | Published - 2015 |
| Event | 2015 MRS Spring Meeting - San Francisco, United States Duration: Apr 6 2015 → Apr 10 2015 |
Other
| Other | 2015 MRS Spring Meeting |
|---|---|
| Country | United States |
| City | San Francisco |
| Period | 4/6/15 → 4/10/15 |
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
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Cite this
Hao, Q., Zhao, H., & Lu, N. (2015). Broad search of better thermoelectric oxides via first-principles computations. In Mechanics of Energy Storage and Conversion - Batteries, Thermoelectrics and Fuel Cell (Vol. 1774, pp. 25-30). Materials Research Society. https://doi.org/10.1557/opl.2015.732