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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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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-63F3-D Version Permalink: http://hdl.handle.net/21.11116/0000-0001-6A48-8
Genre: Journal Article

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 Creators:
Kerdsongpanya, Sit1, 2, Author              
Hellman, Olle3, 4, Author              
Sun, Bo5, Author              
Koh, Yee Kan5, Author              
Lu, Jun2, Author              
Van Nong, Ngo6, Author              
Simak, Sergei I.7, Author              
Alling, Björn8, 9, Author              
Eklund, Per2, Author              
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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Free keywords: TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; MOLECULAR-DYNAMICS; BASIS-SET; EFFICIENCY; METALSPhysics;
 Abstract: 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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Language(s): eng - English
 Dates: 20172017-11-09
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 96 (19) Sequence Number: 195417 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008