Phonon bottleneck identification in disordered nanoporous materials
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 tran...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
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American Physical Society
2017
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| Online Access: | http://hdl.handle.net/1721.1/112966 https://orcid.org/0000-0003-1281-2359 |
| _version_ | 1811074635367710720 |
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| author | Romano, Giuseppe Grossman, Jeffrey C. |
| author2 | Massachusetts Institute of Technology. Center for Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Center for Materials Science and Engineering Romano, Giuseppe Grossman, Jeffrey C. |
| author_sort | Romano, Giuseppe |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T09:52:57Z |
| format | Article |
| id | mit-1721.1/112966 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T09:52:57Z |
| publishDate | 2017 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/1129662022-09-26T14:17:47Z Phonon bottleneck identification in disordered nanoporous materials Romano, Giuseppe Grossman, Jeffrey C. Massachusetts Institute of Technology. Center for Materials Science and Engineering Massachusetts Institute of Technology. Department of Mechanical Engineering Romano, Giuseppe Grossman, Jeffrey C. 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. 2017-12-29T15:43:49Z 2017-12-29T15:43:49Z 2017-09 2017-08 2017-11-14T22:45:55Z Article http://purl.org/eprint/type/JournalArticle 2469-9950 2469-9969 http://hdl.handle.net/1721.1/112966 Romano, Giuseppe, and Jeffrey C. Grossman. “Phonon Bottleneck Identification in Disordered Nanoporous Materials.” Physical Review B, vol. 96, no. 11, Sept. 2017. https://orcid.org/0000-0003-1281-2359 en http://dx.doi.org/10.1103/PhysRevB.96.115425 Physical Review B 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. American Physical Society application/pdf American Physical Society American Physical Society |
| spellingShingle | Romano, Giuseppe Grossman, Jeffrey C. Phonon bottleneck identification in disordered nanoporous materials |
| title | Phonon bottleneck identification in disordered nanoporous materials |
| title_full | Phonon bottleneck identification in disordered nanoporous materials |
| title_fullStr | Phonon bottleneck identification in disordered nanoporous materials |
| title_full_unstemmed | Phonon bottleneck identification in disordered nanoporous materials |
| title_short | Phonon bottleneck identification in disordered nanoporous materials |
| title_sort | phonon bottleneck identification in disordered nanoporous materials |
| url | http://hdl.handle.net/1721.1/112966 https://orcid.org/0000-0003-1281-2359 |
| work_keys_str_mv | AT romanogiuseppe phononbottleneckidentificationindisorderednanoporousmaterials AT grossmanjeffreyc phononbottleneckidentificationindisorderednanoporousmaterials |