Microscopic mechanism of unusual lattice thermal transport in TlInTe2

Abstract We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κ l) of TlInTe2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of...

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Autores principales:	Koushik Pal, Yi Xia, Chris Wolverton
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/8de841e634764945a66e36a640b1a4fe
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spelling	oai:doaj.org-article:8de841e634764945a66e36a640b1a4fe2021-12-02T11:46:03ZMicroscopic mechanism of unusual lattice thermal transport in TlInTe210.1038/s41524-020-00474-52057-3960https://doaj.org/article/8de841e634764945a66e36a640b1a4fe2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00474-5https://doaj.org/toc/2057-3960Abstract We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κ l) of TlInTe2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. While we use the Peierls–Boltzmann transport equation (PBTE) to calculate the particle-like contributions (κ l(PBTE)), we explicitly calculate the off-diagonal (OD) components of the heat-flux operator within a first-principles density functional theory framework to determine the contributions (κ l(OD)) arising from the wave-like tunneling of phonons. At each temperature, T, we anharmonically renormalize the phonon frequencies using the self-consistent phonon theory including quartic anharmonicity, and utilize them to calculate κ l(PBTE) and κ l(OD). With the combined inclusion of κ l(PBTE), κ l(OD), and additional grain-boundary scatterings, our calculations successfully reproduce the experimental results. Our analysis shows that large quartic anharmonicity of TlInTe2 (a) strongly hardens the low-energy phonon branches, (b) diminishes the three-phonon scattering processes at finite T, and (c) recovers the weaker than T−1 decay of the measured κ l.Koushik PalYi XiaChris WolvertonNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Koushik Pal Yi Xia Chris Wolverton Microscopic mechanism of unusual lattice thermal transport in TlInTe2
description	Abstract We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κ l) of TlInTe2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. While we use the Peierls–Boltzmann transport equation (PBTE) to calculate the particle-like contributions (κ l(PBTE)), we explicitly calculate the off-diagonal (OD) components of the heat-flux operator within a first-principles density functional theory framework to determine the contributions (κ l(OD)) arising from the wave-like tunneling of phonons. At each temperature, T, we anharmonically renormalize the phonon frequencies using the self-consistent phonon theory including quartic anharmonicity, and utilize them to calculate κ l(PBTE) and κ l(OD). With the combined inclusion of κ l(PBTE), κ l(OD), and additional grain-boundary scatterings, our calculations successfully reproduce the experimental results. Our analysis shows that large quartic anharmonicity of TlInTe2 (a) strongly hardens the low-energy phonon branches, (b) diminishes the three-phonon scattering processes at finite T, and (c) recovers the weaker than T−1 decay of the measured κ l.
format	article
author	Koushik Pal Yi Xia Chris Wolverton
author_facet	Koushik Pal Yi Xia Chris Wolverton
author_sort	Koushik Pal
title	Microscopic mechanism of unusual lattice thermal transport in TlInTe2
title_short	Microscopic mechanism of unusual lattice thermal transport in TlInTe2
title_full	Microscopic mechanism of unusual lattice thermal transport in TlInTe2
title_fullStr	Microscopic mechanism of unusual lattice thermal transport in TlInTe2
title_full_unstemmed	Microscopic mechanism of unusual lattice thermal transport in TlInTe2
title_sort	microscopic mechanism of unusual lattice thermal transport in tlinte2
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/8de841e634764945a66e36a640b1a4fe
work_keys_str_mv	AT koushikpal microscopicmechanismofunusuallatticethermaltransportintlinte2 AT yixia microscopicmechanismofunusuallatticethermaltransportintlinte2 AT chriswolverton microscopicmechanismofunusuallatticethermaltransportintlinte2
_version_	1718395239549370368

Microscopic mechanism of unusual lattice thermal transport in TlInTe2

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