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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
Presentation Title Thermoelectric Model of High ZT Nanoengineered Bulk Silicon for High Temperature Applications
Author(s) Seyed Aria Hosseini, Jackson R. Harter, Devin Coleman, Todd S. Palmer, Lorenzo Mangolini, Alex Greaney
On-Site Speaker (Planned) Seyed Aria Hosseini
Abstract Scope Researchers have recently developed processes for synthesizing monolithic Si with large thermoelectric figure-of-merit ZT. These materials can obtain large ZT through a fine dispersion of nanoscale carbide particles. In this work we elucidate the role these particles play in two processes to increase ZT: (1) scattering of phonons to reduce thermal conductivity, and (2) energy selective scattering of electrons to increase the seebeck coefficient. To address the former problem we use a multiscale approach using molecular dynamics simulations to quantify the effect of impurities on scattering cross-section for phonon wavepackets. This information is used as the starting point for Boltzmann transport simulations to predict the collective effect of the particle dispersion close to the Knudsen regime. To address electron energy filtering phenomenon, we use semiclassical Boltzmann transport model of Seebeck coefficient. Density functional theory has been used to feed parameters in Seebeck formula.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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