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Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite FeSb$_3$
Materials Science · Submitted 21 Mar 2016
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim Here by using first principles Boltzmann-Peierls transport calculations, we find pure skutterudite of FeSb$_3$ with no filler in fact has an intrinsic ultralow $\kappa_{l}$ smaller than that of CoSb$_3$ by one order of magnitude.
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The abstract, sentence by sentence
It has been generally accepted that unfilled skutterudites process high lattice thermal conductivity ($\kappa_{l}$) that can be efficiently reduced upon filling. Here by using first principles Boltzmann-Peierls transport calculations, we find pure skutterudite of FeSb$_3$ with no filler in fact has an intrinsic ultralow $\kappa_{l}$ smaller than that of CoSb$_3$ by one order of magnitude. The value is even smaller than those of most of the fully filled skutterudites. This finding means that with FeSb$_3$ as a reference, filling does not necessarily lower $\kappa_{l}$. The ultralow $\kappa_{l}$ of FeSb$_3$ is a consequence of much softened optical phonon branches associated with the weakly bonded Sb$_4$ rings. They overlap more with heat-carrying acoustic phonons and significantly increase the phase space for three-phonon anharmonic scattering processes. This provides an alternative non-filling related mechanism for lowering the $\kappa_{l}$ of skutterudites.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | It has been generally accepted that unfilled skutterudites process high lattice thermal conductivity ($\kappa_{l}$) that can be efficiently reduced upon filling. | background 1.00 | 0.03 | 0.02 | asserted 0.98 |
| s1 | Here by using first principles Boltzmann-Peierls transport calculations, we find pure skutterudite of FeSb$_3$ with no filler in fact has an intrinsic ultralow $\kappa_{l}$ smaller than that of CoSb$_3$ by one order of magnitude. | result 0.88 | 0.97 | 0.85 | asserted 1.00 |
| s2 | The value is even smaller than those of most of the fully filled skutterudites. | result 1.00 | 0.77 | 0.13 | asserted 1.00 |
| s3 | This finding means that with FeSb$_3$ as a reference, filling does not necessarily lower $\kappa_{l}$. | interpretation 1.00 | 0.63 | 0.45 | hedged possibility 0.52 |
| s4 | The ultralow $\kappa_{l}$ of FeSb$_3$ is a consequence of much softened optical phonon branches associated with the weakly bonded Sb$_4$ rings. | interpretation 0.91 | 0.88 | 0.21 | asserted 1.00 |
| s5 | They overlap more with heat-carrying acoustic phonons and significantly increase the phase space for three-phonon anharmonic scattering processes. | interpretation 0.95 | 0.80 | 0.05 | asserted 1.00 |
| s6 | This provides an alternative non-filling related mechanism for lowering the $\kappa_{l}$ of skutterudites. | interpretation 0.99 | 0.70 | 0.29 | asserted 0.92 |
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Original abstract
It has been generally accepted that unfilled skutterudites process high lattice thermal conductivity ($\kappa_{l}$) that can be efficiently reduced upon filling. Here by using first principles Boltzmann-Peierls transport calculations, we find pure skutterudite of FeSb$_3$ with no filler in fact has an intrinsic ultralow $\kappa_{l}$ smaller than that of CoSb$_3$ by one order of magnitude. The value is even smaller than those of most of the fully filled skutterudites. This finding means that with FeSb$_3$ as a reference, filling does not necessarily lower $\kappa_{l}$. The ultralow $\kappa_{l}$ of FeSb$_3$ is a consequence of much softened optical phonon branches associated with the weakly bonded Sb$_4$ rings. They overlap more with heat-carrying acoustic phonons and significantly increase the phase space for three-phonon anharmonic scattering processes. This provides an alternative non-filling related mechanism for lowering the $\kappa_{l}$ of skutterudites.
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