Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite FeSb3

Fu, Yuhao; Singh, David J.; Li, Wu; Zhang, Lijun

doi:10.1103/PhysRevB.94.075122

Title: Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite ${FeSb}_{3}$

Journal Article · Thu Aug 11 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.075122· OSTI ID:1388448

Fu, Yuhao ^[1]; Singh, David J. ^[2]; Li, Wu ^[3]; Zhang, Lijun ^[1]

Jilin Univ., Changchun (China)
Univ. of Missouri, Columbia, MO (United States)
Shenzhen Univ., Shenzhen (China)

It is generally accepted that unfilled skutterudites process high lattice thermal conductivity $$κ_l$$ 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 $$κ_l$$ 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 $$κ_l$$. The ultralow $$κ_l$$ of ${FeSb}_{3}$ is a consequence of the overall softening of phonon spectrum, especially the lowering in frequency of 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 $$κ_l$$ of skutterudites.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001299; FG02-09ER46577; SC0001299/DE-FG02-09ER46577

OSTI ID:: 1388448

Alternate ID(s):: OSTI ID: 1290316

Journal Information:: Physical Review B, Vol. 94, Issue 7; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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Title: Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite FeSb 3

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Title: Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite ${FeSb}_{3}$