Thermal conductivity of half-Heusler compounds from first-principles calculations
We demonstrate successful application of first-principles-based thermal conductivity calculation on half-Heusler compounds that are promising, environmentally friendly thermoelectric materials. Taking the case of a p-type half-Heusler structure, the harmonic and anharmonic interatomic force constant...
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| Format: | Article |
| Language: | en_US |
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American Physical Society (APS)
2012
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| Online Access: | http://hdl.handle.net/1721.1/68672 https://orcid.org/0000-0002-3968-8530 |
| _version_ | 1826212804349132800 |
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| author | Shiomi, Junichiro Esfarjani, Keivan Chen, Gang |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Shiomi, Junichiro Esfarjani, Keivan Chen, Gang |
| author_sort | Shiomi, Junichiro |
| collection | MIT |
| description | We demonstrate successful application of first-principles-based thermal conductivity calculation on half-Heusler compounds that are promising, environmentally friendly thermoelectric materials. Taking the case of a p-type half-Heusler structure, the harmonic and anharmonic interatomic force constants were obtained from a set of force-displacement data calculated by the density functional theory. Thermal conductivity was obtained by two different methods: (1) Boltzmann-Peierls formula with phonon relaxation times calculated by either Fermi's golden rule of three-phonon scattering processes or spectral analysis of molecular dynamics phase space trajectories and (2) Green-Kubo formula for heat current obtained by equilibrium molecular dynamics simulations. The calculated temperature dependence of thermal conductivity is in reasonable agreement with experiments. The method was extended to alloy crystals assuming the transferability of interatomic force constants. By having access to accurate phonon-dependent transport properties, the contribution from an arbitral subset of phonon modes can be quantified. This helps understanding the influence of nanostructures on thermal conductivity. |
| first_indexed | 2024-09-23T15:38:09Z |
| format | Article |
| id | mit-1721.1/68672 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T15:38:09Z |
| publishDate | 2012 |
| publisher | American Physical Society (APS) |
| record_format | dspace |
| spelling | mit-1721.1/686722024-07-12T20:16:16Z Thermal conductivity of half-Heusler compounds from first-principles calculations Shiomi, Junichiro Esfarjani, Keivan Chen, Gang Massachusetts Institute of Technology. Department of Mechanical Engineering Chen, Gang Shiomi, Junichiro Esfarjani, Keivan Chen, Gang We demonstrate successful application of first-principles-based thermal conductivity calculation on half-Heusler compounds that are promising, environmentally friendly thermoelectric materials. Taking the case of a p-type half-Heusler structure, the harmonic and anharmonic interatomic force constants were obtained from a set of force-displacement data calculated by the density functional theory. Thermal conductivity was obtained by two different methods: (1) Boltzmann-Peierls formula with phonon relaxation times calculated by either Fermi's golden rule of three-phonon scattering processes or spectral analysis of molecular dynamics phase space trajectories and (2) Green-Kubo formula for heat current obtained by equilibrium molecular dynamics simulations. The calculated temperature dependence of thermal conductivity is in reasonable agreement with experiments. The method was extended to alloy crystals assuming the transferability of interatomic force constants. By having access to accurate phonon-dependent transport properties, the contribution from an arbitral subset of phonon modes can be quantified. This helps understanding the influence of nanostructures on thermal conductivity. Solid-State Solar-Thermal Energy Conversion Center United States. Dept. of Energy. Office of Basic Energy Sciences (Award Number: DE-SC0001299) Japan Society for the Promotion of Science, Excellent Young Researchers Overseas Visit Program (KAKENHI 23760178) 2012-01-26T19:33:39Z 2012-01-26T19:33:39Z 2011-09 2011-06 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/68672 Shiomi, Junichiro, Keivan Esfarjani, and Gang Chen. “Thermal conductivity of half-Heusler compounds from first-principles calculations.” Physical Review B 84.10 (2011): n. pag. Web. 26 Jan. 2012. © 2011 American Physical Society https://orcid.org/0000-0002-3968-8530 en_US http://dx.doi.org/10.1103/PhysRevB.84.104302 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. application/pdf American Physical Society (APS) APS |
| spellingShingle | Shiomi, Junichiro Esfarjani, Keivan Chen, Gang Thermal conductivity of half-Heusler compounds from first-principles calculations |
| title | Thermal conductivity of half-Heusler compounds from first-principles calculations |
| title_full | Thermal conductivity of half-Heusler compounds from first-principles calculations |
| title_fullStr | Thermal conductivity of half-Heusler compounds from first-principles calculations |
| title_full_unstemmed | Thermal conductivity of half-Heusler compounds from first-principles calculations |
| title_short | Thermal conductivity of half-Heusler compounds from first-principles calculations |
| title_sort | thermal conductivity of half heusler compounds from first principles calculations |
| url | http://hdl.handle.net/1721.1/68672 https://orcid.org/0000-0002-3968-8530 |
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