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.
Original language | English |
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Article number | 195417 |
Journal | Physical Review B |
Volume | 96 |
Issue number | 19 |
Number of pages | 6 |
ISSN | 2469-9950 |
DOIs | |
Publication status | Published - 2017 |