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Broad Search of Better Thermoelectric Oxides via First-Principles Computations

Published online by Cambridge University Press:  04 August 2015

Qing Hao ,
Hongbo Zhao  and
Na Lu
Qing Hao
Affiliation:
Department of Aerospace and Mechanical Engineering, University of Arizona, 1130 N Mountain Ave, Tucson, AZ 85721, U.S.A.
Hongbo Zhao
Affiliation:
Department of Aerospace and Mechanical Engineering, University of Arizona, 1130 N Mountain Ave, Tucson, AZ 85721, U.S.A.
Na Lu
Affiliation:
Department of Engineering Technology, University of North Carolina at Charlotte, Charlotte, NC 28223, U.S.A.
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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. A new criterion for ZT evaluation is proposed for general nanograined bulk materials and is demonstrated with representative oxides.

Keywords

nanostructurethermoelectricgrain boundaries
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1774: Symposium H – Mechanics of Energy Storage and Conversion―Batteries, Thermoelectrics and Fuel Cells , 2015 , pp. 25 - 30
Copyright
Copyright © Materials Research Society 2015 

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References

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