Phonon bottleneck identification in disordered nanoporous materials
Name
PhysRevB.96.115425.pdf
Size
1.18 MB
Format
Adobe PDF
Checksum (MD5)
5e79d39cc88c402722ed4ccdba4c288f
Author(s)
Romano, Giuseppe
Grossman, Jeffrey C.
Date Issued
September 2017
Journal
Physical Review B
Publisher
American Physical Society
Citation
Romano, Giuseppe, and Jeffrey C. Grossman. “Phonon Bottleneck Identification in Disordered Nanoporous Materials.” Physical Review B, vol. 96, no. 11, Sept. 2017.
Version
Final published version
Abstract
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high-efficiency thermal energy conversion. Understanding the impact of the pore arrangement on thermal transport is pivotal to engineering realistic materials, where pore disorder is unavoidable. Although there has been considerable progress in modeling thermal size effects in nanostructures, it has remained a challenge to screen such materials over a large phase space due to the slow simulation time required for accurate results. We use density functional theory in connection with the Boltzmann transport equation to perform calculations of thermal conductivity in disordered porous materials. By leveraging graph theory and regressive analysis, we identify the set of pores representing the phonon bottleneck and obtain a descriptor for thermal transport, based on the sum of the pore-pore distances between such pores. This approach provide a simple tool to estimate phonon suppression in realistic porous materials for thermoelectric applications and enhance our understanding of heat transport in disordered materials.
MIT Department
Massachusetts Institute of Technology. Center for Materials Science and Engineering
Massachusetts Institute of Technology. Department of Mechanical Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1103/PhysRevB.96.115425
