Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth
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.
Additional Information
© 2017 American Physical Society. Received 2 July 2016; revised manuscript received 6 October 2017; published 9 November 2017. The research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (Grant No. FP/2007-2013)/ERC Grant Agreement No. 335383, the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971), the Swedish Research Council (VR) under Projects No. 2012–4430 and No. 2016–03365 (S.K. and P.E.), No. 330-2014-6336 (B.A.), No. 2014–4750 (S.I.S.), No. 637-2013-7296 (O.H.), the Linnaeus Environment LiLi-NFM, and the Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 5 Program. The calculations were performed using computer resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Centre (NSC). N.V.N. would like to acknowledge the financial support by the NanoCaTe project (FP7-NMP No. 604647). B.S. and Y.K.K. acknowledge the National University of Singapore Startup Grant. S.K. and O.H. contributed equally to this work.Attached Files
Published - PhysRevB.96.195417.pdf
Supplemental Material - Supplemental_Materials_ScN_thermal_conductivity_PRB_20171006.pdf
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Additional details
- Eprint ID
- 83137
- Resolver ID
- CaltechAUTHORS:20171113-075853160
- 335383
- European Research Council (ERC)
- 2009 00971
- Linköping University
- 2012-4430
- Swedish Research Council
- 2016-03365
- Swedish Research Council
- 330-2014-6336
- Swedish Research Council
- 2014-4750
- Swedish Research Council
- 637-2013-7296
- Swedish Research Council
- Linnaeus Environment
- Swedish Foundation for Strategic Research
- 604647
- European Research Council (ERC)
- National University of Singapore
- Created
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2017-11-14Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field