Journal
PHYSICAL REVIEW B
Volume 96, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.96.195417
Keywords
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Funding
- European Research Council under the European Community's 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
- European Research Council (ERC) [335383] Funding Source: European Research Council (ERC)
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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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