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Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Rensselaer Polytech Institute, NY 12180 USA.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. CALTECH, CA 91125 USA.
National University of Singapore, Singapore.
National University of Singapore, Singapore.
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 19, article id 195417Article in journal (Refereed) Published
Abstract [en]

The knowledge of lattice thermal conductivity of materials under realistic conditions is vitally important since many modern technologies require either high or low thermal conductivity. Here, we propose a theoretical model for determining lattice thermal conductivity, which takes into account the effect of microstructure. It is based on ab initio description that includes the temperature dependence of the interatomic force constants and treats anharmonic lattice vibrations. We choose ScN as a model system, comparing the computational predictions to the experimental data by time-domain thermoreflectance. Our experimental results show a trend of reduction in lattice thermal conductivity with decreasing domain size predicted by the theoretical model. These results suggest a possibility to control thermal conductivity by microstructural tailoring and provide a predictive tool for the effect of the microstructure on the lattice thermal conductivity of materials based on ab initio calculations.

Place, publisher, year, edition, pages
American Physical Society, 2017. Vol. 96, no 19, article id 195417
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-143238DOI: 10.1103/PhysRevB.96.195417ISI: 000414738200008OAI: oai:DiVA.org:liu-143238DiVA, id: diva2:1160463
Note

Funding Agencies|European Research Council under the European Communitys Seventh Framework Programme [FP/2007-2013]; ERC [335383]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Swedish Research Council [2012-4430, 2016-03365, 330-2014-6336, 2014-4750, 637-2013-7296]; Linnaeus Environment LiLi-NFM; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 5 Program; NanoCaTe project (FP7) [604647]; National University of Singapore Startup Grant

Available from: 2017-11-27 Created: 2017-11-27 Last updated: 2017-12-05Bibliographically approved

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Kerdsongpanya, SitHellman, OlleLu, JunSimak, Sergei I.Alling, BjörnEklund, Per
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