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Large-scale molecular dynamics investigation of geometrical features in nanoporous Si
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de Sousa Oliveira, Laura and Neophytou, Neophytos (2019) Large-scale molecular dynamics investigation of geometrical features in nanoporous Si. Physical Review B (Condensed Matter and Materials Physics), 100 (3). 035409. doi:10.1103/PhysRevB.100.035409 ISSN 1098-0121.
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WRAP-large-scale-molecular-dynamics-investigation-geometrical-features-nanoporous-si-Neophytou-2019.pdf - Accepted Version - Requires a PDF viewer. Download (2595Kb) | Preview |
Official URL: http://dx.doi.org/10.1103/PhysRevB.100.035409
Abstract
Nanoporous materials are of broad interest for various applications, in particular, advanced thermoelectric materials. The introduction of nanoscale porosity, even at modest levels, has been known to drastically reduce a material's thermal conductivity, in some cases even below its amorphous limit, thereby significantly increasing its thermoelectric figure of merit ZT. The details of the important attributes that drive these large reductions, however, are not yet clear. In this work, we employ large-scale equilibrium molecular dynamics to perform an exhaustive atomistic-scale investigation of the effect of porosity on thermal transport in nanoporous bulk silicon. Thermal transport is computed for over 50 different geometries, spanning a large number of geometrical degrees of freedom, such as cylindrical pores and voids, different porosities, diameters, neck sizes, pore/void numbers, and surface-to-volume ratios, placed in ordered fashion, or fully disordered. We thus quantify and compare the most important parameters that determine the thermal conductivity reductions in nanoporous materials. Ultimately, we find that, even at the nanoscale, the effect of merely reducing the line-of-sight of phonons, i.e., the clear pathways that phonons can utilize during transport, plays the most crucial role in reducing the thermal conductivity in nanoporous materials, beyond other metrics such as porosity and surface/boundary scattering.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QC Physics T Technology > T Technology (General) T Technology > TA Engineering (General). Civil engineering (General) T Technology > TK Electrical engineering. Electronics Nuclear engineering |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||
Library of Congress Subject Headings (LCSH): | Thermal conductivity , Nanostructured materials, Thermoelectric materials, Thermoelectricity, Nanotechnology | ||||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||
Publisher: | American Physical Society | ||||||
ISSN: | 1098-0121 | ||||||
Official Date: | 9 July 2019 | ||||||
Dates: |
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Volume: | 100 | ||||||
Number: | 3 | ||||||
Article Number: | 035409 | ||||||
DOI: | 10.1103/PhysRevB.100.035409 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Reuse Statement (publisher, data, author rights): | © 2019 American Physical Society | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Date of first compliant deposit: | 17 July 2019 | ||||||
Date of first compliant Open Access: | 17 July 2019 | ||||||
RIOXX Funder/Project Grant: |
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