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  Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth

Kerdsongpanya, S., Hellman, O., Sun, B., Koh, Y. K., Lu, J., Van Nong, N., et al. (2017). Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth. Physical Review B, 96(19): 195417. doi:10.1103/PhysRevB.96.195417.

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Kerdsongpanya, Sit1, 2, Autor           
Hellman, Olle3, 4, Autor           
Sun, Bo5, Autor           
Koh, Yee Kan5, Autor           
Lu, Jun2, Autor           
Van Nong, Ngo6, Autor           
Simak, Sergei I.7, Autor           
Alling, Björn8, 9, Autor           
Eklund, Per2, Autor           
Affiliations:
1Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA, persistent22              
2Department of Physics Chemistry, and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              
3Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden , ou_persistent22              
4Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA, USA, persistent22              
5Department of Mechanical Engineering, National University of Singapore, Block EA, 9 Engineering Drive 1, #07-08, Singapore, Singapore, persistent22              
6Department of Energy Conversion and Storage, Technical University of Denmark, Risø Campus, Building 779, Frederiksborgvej 399, Roskilde, Denmark, persistent22              
7Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
8Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
9Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              

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Schlagwörter: TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; MOLECULAR-DYNAMICS; BASIS-SET; EFFICIENCY; METALSPhysics;
 Zusammenfassung: 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.

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Sprache(n): eng - English
 Datum: 20172017-11-09
 Publikationsstatus: Erschienen
 Seiten: 6
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: ISI: 000414738200008
DOI: 10.1103/PhysRevB.96.195417
 Art des Abschluß: -

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Titel: Physical Review B
  Kurztitel : Phys. Rev. B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Woodbury, NY : American Physical Society
Seiten: - Band / Heft: 96 (19) Artikelnummer: 195417 Start- / Endseite: - Identifikator: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008