Modeling and Simulation of Artificial Interfacial Solids for High ZT Thermoelectrics
Abstract
Modeling and Simulation of Artificial Interfacial Solids for High ZT Thermoelectrics. The main objective of this project is to gain comprehensive understanding of and control over the thermoelectric properties of bulk solid monolithic materials fabricated from purposefully engineered core/shell nanoparticle blocks, known under the term of Artificial Interfacial Solids (AIS). Such materials should possess spatially decoupled interdependent thermal and electronic transport properties — inherited from the chemical identities of the nanoparticle cores and shells — thus eliminating the shortcomings of the ‘traditional’ thermoelectric compounds, which should allow for improved efficiency in interconversion of thermal and electric energy. The modeling and simulation activities related to this project include (a) Development of a computational toolchain for creating mesoscale-level structural models of AIS that reproduce the basic features of experimentally produced materials; (b) Establishment of a basic computational HPC framework for evaluating the interconnected charge and heat transport properties of AIS as functions of temperature and other applied conditions; and (c) Testing and validation of this framework by comparison with experimental data obtained by collaborators for prototypical AIS thermoelectrics.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Apr 29, 2020
- Source ID
- N000142012289
Entities
People
- Serge M. Nakhmanson
Organizations
- Office of Naval Research
- United States Navy
- University of Connecticut