EAPSI: Groundwork for developing multiscale modeling studies of thermoelectric materials

Williamson Izaak, Caldwell ID

Investigators

Abstract

The majority of energy produced through the combustion of gasoline in an automobile is lost as waste heat. Through the use of thermoelectric materials, effectively converting waste heat into electrical power, the lost energy can be recovered. Optimizing and manufacturing thermoelectric materials poses a big challenge due to the lack of knowledge of structural control and thermal-to-electrical conversion efficiency. Computational modeling plays an important role to explore the underlying science and ease this challenge. The project will investigate how structural features and dopants affect thermoelectric properties of thermoelectric materiala. This research will be conducted in collaboration with Prof. Jin Zhao and Prof. Jinlong Yang, the experts in first-principles quantum mechanical method and thermoelectric materials, at the University of Science and Technology of China in Hefei, China. The project will study the structural features of thermoelectric materials, specifically various filled skutterudite compounds-a promising candidate, and determine structural effects on thermoelectric properties. Density functional theory-based approaches will be used to perform the structural, electronic, and phonon calculations. This research will lay the foundation for the development of a multiscale modeling framework for characterizing and optimizing thermoelectric materials. Based on the research results, two computational modeling case studies will also be developed, which can be integrated into materials science and engineering curriculum. This NSF EAPSI award is funded in collaboration with the Chinese Ministry of Science and Technology.