Thermal conductivity of half-Heusler compounds from first-principles calculations

Shiomi, Junichiro; Esfarjani, Keivan; Chen, Gang

doi:10.1103/PhysRevB.84.104302

Title: Thermal conductivity of half-Heusler compounds from first-principles calculations

Journal Article · Wed Sep 28 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.84.104302· OSTI ID:1386851

Shiomi, Junichiro ^[1]; Esfarjani, Keivan ^[2]; Chen, Gang ^[2]

The Univ. of Tokyo, Tokyo (Japan); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

We demonstrate successful application of first-principles-based thermal conductivity calculation on half-Heusler compounds that are promising, environmentally friendly thermoelectric materials. Taking the case of a p-type half-Heusler structure, the harmonic and anharmonic interatomic force constants were obtained from a set of force-displacement data calculated by the density functional theory. Thermal conductivity was obtained by two different methods: (1) Boltzmann-Peierls formula with phonon relaxation times calculated by either Fermi's golden rule of three-phonon scattering processes or spectral analysis of molecular dynamics phase space trajectories and (2) Green-Kubo formula for heat current obtained by equilibrium molecular dynamics simulations. The calculated temperature dependence of thermal conductivity is in reasonable agreement with experiments. The method was extended to alloy crystals assuming the transferability of interatomic force constants. By having access to accurate phonon-dependent transport properties, the contribution from an arbitral subset of phonon modes can be quantified. Furthermore, this helps understanding the influence of nanostructures on thermal conductivity.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

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

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

OSTI ID:: 1386851

Alternate ID(s):: OSTI ID: 1100846

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 10; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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