Wigner Formulation of Thermal Transport in Solids

Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco

doi:10.1103/physrevx.12.041011

Cited by 72 publications

(129 citation statements)

References 173 publications

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“…The mode-coupling theory of lattice dynamics should apply to a more general class of strongly anharmonic systems, where standard methods are known to fail. This framework can serve as a starting point for new formulations of related properties such as the thermal conductivity 57,71,[89][90][91] .…”

Section: Discussionmentioning

confidence: 99%

Mode-coupling theory of lattice dynamics for classical and quantum crystal

Castellano¹,

Batista²,

Verstraete³

2023

Preprint

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Section: Discussionmentioning

confidence: 99%

Mode-coupling theory of lattice dynamics for classical and quantum crystal

Castellano¹,

Batista²,

Verstraete³

2023

Preprint

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“…In this section we summarize the salient features of the Wigner formulation of thermal transport [22], which describes heat conduction, accounting for the interplay between structural disorder, anharmonicity, and quantum Bose-Einstein statistics of atomic vibrations. This allows us to describe the thermal conductivity of solids ranging from crystals [23,36,37] to glasses [20,38].…”

Section: Thermal Properties a Thermal Conductivity Of Glassesmentioning

confidence: 99%

“…These vibrational properties are then used in Sec. III to parametrize the recently developed Wigner formulation for thermal transport [22,23], which can be used to calculate heat conduction in amorphous solids accounting comprehensively for the effects of structural disorder, anharmonicity, and quantum Bose-Einstein statistics of vibrations [20]. We employ the convergenceacceleration protocol discussed in Ref.…”

Section: Introductionmentioning

confidence: 99%

“…We investigate the microscopic mechanisms that govern the increase of the conductivity with density, showing that the thermal conductivity increase is caused by a simultaneous increase of the vibrational density of states and of the diffusivity of vibrational modes. This work provides fundamental insights into the micro-scopic physics governing thermal transport in am-Al 2 O 3 , using the recently developed Wigner formulation [22,23] to elucidate how structural disorder and anharmonicity affect the magnitude and temperature dependence of the thermal conductivity, thus providing information that could not be obtained from molecular-dynamics-based methods governed by classical equipartition [21].…”

Section: Introductionmentioning

confidence: 99%

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Vibrational and thermal properties of amorphous alumina from first principles

Harper¹,

Iwanowski²,

Payne³

et al. 2023

Preprint

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Alumina is historically a difficult material to characterize as a result of both its amorphous nature and the large range of densities and local atomic coordination topologies present. Alumina is ubiquitously employed as a high-dielectric-constant material in electronic devices, thus understanding the microscopic physics governing its structural and heat-transport properties is of key relevance for e.g. the design of heat management in these devices. Here we rely on first-principles techniques to characterize the structural, vibrational, and thermal properties of amorphous alumina across a wide range of densities, ranging from the record-low value of 2.28 g/cm 3 to the record-high value of 3.49 g/cm 3 . We show that the large variety of atomic coordination topologies coexisting in this material are responsible for the emergence of significant structural disorder at the sub-nanometer length scale. We apply the recently developed Wigner formulation of thermal transport in solids to characterize how the interplay between such strong topological disorder and anharmonicity affects heat transport, showing that topological disorder dominates over anharmonicity in determining the thermal conductivity of amorphous alumina.

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“…In contrast, a slow decay pattern of κ has been observed in AgCrSe 2 even in the normal state, demonstrating the coexistence of particle- and wave-like conduction mechanisms. The wave-like tunneling terms among inter branches yield a delay to the exponential decay of the thermally activated phonon wave packets, , resulting in a slower decrease of κ in AgCrSe 2 .…”

mentioning

confidence: 99%

Anisotropic Phonon Scattering and Thermal Transport Property Induced by the Liquid-like Behavior of AgCrSe₂

Wang

Chen

2023

Nano Lett.

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Superionic conductors exhibiting a periodic crystalline lattice and liquid-like ionic conductivity have emerged as promising materials in energy-conversion devices. Herein, we have investigated the interplay among anharmonic lattice dynamics, thermal conduction, and ultrafast atomic diffusion across the superionic transition of AgCrSe2. We show that the thermal conductivity (κ) contributions from convection and conduction–convection interactions increase simultaneously due to the gradual fluidization of Ag atoms, leading to a temperature-independent κ in the superionic state. We demonstrate a non-Peierls type thermal transport behavior induced by the strong lattice anharmonicity of Ag atoms, which promotes a nontrivial wave-like phonon tunneling in the normal state of AgCrSe2. Our current fluctuation analysis demonstrates an anisotropic phonon-liquid scattering behavior that the in-plane nondispersive transverse acoustic (TA) phonons near the zone boundary collapse, while the zone center and boundary TA phonons in the direction perpendicular to the liquid-like flow of Ag atoms survive.

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Wigner Formulation of Thermal Transport in Solids

Cited by 72 publications

References 173 publications

Mode-coupling theory of lattice dynamics for classical and quantum crystal

Mode-coupling theory of lattice dynamics for classical and quantum crystal

Vibrational and thermal properties of amorphous alumina from first principles

Anisotropic Phonon Scattering and Thermal Transport Property Induced by the Liquid-like Behavior of AgCrSe₂

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Wigner Formulation of Thermal Transport in Solids

Cited by 72 publications

References 173 publications

Mode-coupling theory of lattice dynamics for classical and quantum crystal

Mode-coupling theory of lattice dynamics for classical and quantum crystal

Vibrational and thermal properties of amorphous alumina from first principles

Anisotropic Phonon Scattering and Thermal Transport Property Induced by the Liquid-like Behavior of AgCrSe2

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Product

Resources

About

Anisotropic Phonon Scattering and Thermal Transport Property Induced by the Liquid-like Behavior of AgCrSe₂