Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics
While current descriptions of thermal transport exist for well-ordered solids, i.e., crystal lattices, new methods are needed to describe thermal transport in systems with lack of symmetry such as structurally/compositionally disordered solids and interfaces. In this tutorial, we discuss the formali...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing
2021
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| Online Access: | https://hdl.handle.net/1721.1/130013 |
| _version_ | 1826195536080797696 |
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| author | Seyf, Hamid Reza Gordiz, Kiarash DeAngelis, Freddy Henry, Asegun |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Seyf, Hamid Reza Gordiz, Kiarash DeAngelis, Freddy Henry, Asegun |
| author_sort | Seyf, Hamid Reza |
| collection | MIT |
| description | While current descriptions of thermal transport exist for well-ordered solids, i.e., crystal lattices, new methods are needed to describe thermal transport in systems with lack of symmetry such as structurally/compositionally disordered solids and interfaces. In this tutorial, we discuss the formalism, implementation, and application of two recently developed methods, Green-Kubo modal analysis and interface conductance modal analysis, to predict the thermal conductivity and thermal interface conductance, respectively. Specifically, these methods enable the prediction of phonon contributions to transport in crystalline materials with any level of defects, up through fully amorphous solids, dilute to fully random alloys, molecules, nanostructures, and across interfaces involving any of these material classes - all within a single and unified perspective. This tutorial article not only describes the methods, but also provides example codes that can be used for their direct implementation. The design and functionality of the codes is also discussed in order to reduce the barrier to more extensive utilization of these approaches by others. |
| first_indexed | 2024-09-23T10:14:16Z |
| format | Article |
| id | mit-1721.1/130013 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T10:14:16Z |
| publishDate | 2021 |
| publisher | AIP Publishing |
| record_format | dspace |
| spelling | mit-1721.1/1300132022-09-26T16:40:06Z Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics Seyf, Hamid Reza Gordiz, Kiarash DeAngelis, Freddy Henry, Asegun Massachusetts Institute of Technology. Department of Mechanical Engineering While current descriptions of thermal transport exist for well-ordered solids, i.e., crystal lattices, new methods are needed to describe thermal transport in systems with lack of symmetry such as structurally/compositionally disordered solids and interfaces. In this tutorial, we discuss the formalism, implementation, and application of two recently developed methods, Green-Kubo modal analysis and interface conductance modal analysis, to predict the thermal conductivity and thermal interface conductance, respectively. Specifically, these methods enable the prediction of phonon contributions to transport in crystalline materials with any level of defects, up through fully amorphous solids, dilute to fully random alloys, molecules, nanostructures, and across interfaces involving any of these material classes - all within a single and unified perspective. This tutorial article not only describes the methods, but also provides example codes that can be used for their direct implementation. The design and functionality of the codes is also discussed in order to reduce the barrier to more extensive utilization of these approaches by others. 2021-03-01T15:37:38Z 2021-03-01T15:37:38Z 2019-02 2018-11 2020-07-21T14:33:13Z Article http://purl.org/eprint/type/JournalArticle 1089-7550 https://hdl.handle.net/1721.1/130013 Seyf, Hamid Reza et al., "Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics." Journal of Applied Physics 125, 8 (February 2019): 081101 ©2019 Authors en https://dx.doi.org/10.1063/1.5081722 Journal of Applied Physics 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. application/pdf AIP Publishing Other repository |
| spellingShingle | Seyf, Hamid Reza Gordiz, Kiarash DeAngelis, Freddy Henry, Asegun Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics |
| title | Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics |
| title_full | Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics |
| title_fullStr | Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics |
| title_full_unstemmed | Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics |
| title_short | Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics |
| title_sort | using green kubo modal analysis gkma and interface conductance modal analysis icma to study phonon transport with molecular dynamics |
| url | https://hdl.handle.net/1721.1/130013 |
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