Full quantification of frequency-dependent interfacial thermal conductance contributed by two- and three-phonon scattering processes from nonequilibrium molecular dynamics simulations

Zhou, Yanguang; Hu, Ming

doi:10.1103/physrevb.95.115313

Cited by 90 publications

(55 citation statements)

References 42 publications

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“…The most widely used simplified models for phonon transmission at an interface, the acoustic mismatch model (AMM) in the long wavelength limit [5] and the diffuse mismatch model (DMM) in the short wavelength limit [3], fail to explain many experimental observations and cannot account for the atomic structure of the interface [5]. Molecular dynamics (MD) simulations allow the overall value of the TBR to be computed [6][7][8][9][10][11], and recent works also provide frequency and mode-resolved information on interfacial heat flux [12][13][14][15][16]. The phonon wave-packet method, which is a moderesolved technique based on MD, can predict interface thermal conductance by tracking the transmitted and reflected energy including full anharmonicity of the interaction potentials, but * Corresponding author: aminnich@caltech.edu it is computationally expensive and difficult to apply to oblique angles [17,18].…”

Section: Introductionmentioning

confidence: 99%

Phonon transmission at crystalline-amorphous interfaces studied using mode-resolved atomistic Green's functions

2018

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The transmission and reflection processes of THz phonons at solid interfaces are of fundamental interest and of importance to thermal conduction in nanocrystalline solids. The processes are challenging to investigate, however, because typical experiments and many computational approaches do not provide transmission coefficients resolved by phonon mode. Here, we examine the modal transmission and reflection processes of THz phonons across an amorphous Si region connected to two crystalline Si leads, a model interface for those that occur in nanocrystalline solids, using mode-resolved atomistic Green's functions. We find that the interface acts as a low-pass filter, reflecting modes of frequency greater than around 3 THz while transmitting those below this frequency, in agreement with a recent experimental report [C. Hua et al., Phys. Rev. B 95, 205423 (2017)]. Further, we find that these low frequency modes travel nearly unimpeded through the interface, maintaining their wave vectors on each side of the interface. Our work shows that even completely disordered regions may not be effective at reflecting THz phonons, with implications for efforts to alter thermal conductivity in nanocrystalline solids.

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Section: Introductionmentioning

confidence: 99%

Phonon transmission at crystalline-amorphous interfaces studied using mode-resolved atomistic Green's functions

2018

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“…[16] In addition, significant recent progress has been made in the development of molecular dynamics simulation techniques for determining the frequency-dependent spectral content of the thermal boundary conductance. [17,18] However, one of the principal drawbacks of the traditional AGF method [10,11,15] is its inability to describe individual phonon transmission explicitly in terms of the bulk phonon dispersion, unlike the AMM where the individual phonon transmission coefficients can be determined, potentially limiting our understanding of the physical processes in nanoscale interfacial thermal transport and their dependence on atomistic structure. However, a straightforward and efficient extension of the existing AGF methodology has been developed recently developed in Ref.…”

Section: Introductionmentioning

confidence: 99%

Tutorial: Concepts and numerical techniques for modeling individual phonon transmission at interfaces

Ong

2018

Journal of Applied Physics

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At the nanoscale, thermal transport across the interface between two lattice insulators can be described by the transmission of bulk phonons and depends on the crystallographic structure of the interface and the bulk crystal lattice. In this tutorial, we give an account of how an extension of the Atomistic Green's Function (AGF) method based on the concept of the Bloch matrix can be used to model the transmission of individual phonon modes and allow us to determine the wavelength and polarization dependence of the phonon transmission. Within this framework, we can explicitly establish the relationship between the phonon transmission coefficient and dispersion. Details of the numerical methods used in the extended AGF method are provided. To illustrate how the extended AGF method can be applied to yield insights into individual phonon transmission, we study the (16,0)/(8,0) carbon nanotube intramolecular junction. The method presented here sheds light on the modal contribution to interfacial thermal transport between solids.

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“…Molecular dynamics simulations [7,8] have allowed the overall value of the TBR to be computed, including the full anharmonicity of the interatomic potential. Mode-resolved techniques [9][10][11][12][13][14] were recently developed to investigate how specific phonon modes are affected by interfaces. However, the typical wave packet approach is extremely computationally expensive for many modes in a Brillouin zone grid.…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of mode-resolved phonon transmission at Si/Ge interfaces using atomistic Green's functions

2017

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Solid interfaces with exceptionally low or high thermal conductance are of intense scientific and practical interest. However, realizing such interfaces is challenging due to a lack of knowledge of the phonon transmission coefficients between specific modes on each side of the interface and how the coefficients are affected by atomic scale structure. Here, we report an ab initio based study of phonon transmission at Si/Ge interfaces using a recent extension of the atomistic Green's function method that resolves transmission coefficients by mode. These results provide a detailed framework to investigate the precise transmission and reflection processes that lead to thermal resistance and how they depend on phonon frequency as well as incident angle. We find that the transmission and reflection processes can be partly explained with familiar concepts such as conservation of transverse momentum, but we also find that numerous phonons have zero transmission coefficient despite the existence of modes that satisfy transverse momentum conservation. This work provides detailed insights into precisely which phonons transmit or reflect at interfaces, knowledge necessary to design solid interfaces with extreme values of thermal conductance for thermoelectricity and heat management applications.

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Full quantification of frequency-dependent interfacial thermal conductance contributed by two- and three-phonon scattering processes from nonequilibrium molecular dynamics simulations

Cited by 90 publications

References 42 publications

Phonon transmission at crystalline-amorphous interfaces studied using mode-resolved atomistic Green's functions

Phonon transmission at crystalline-amorphous interfaces studied using mode-resolved atomistic Green's functions

Tutorial: Concepts and numerical techniques for modeling individual phonon transmission at interfaces

Ab initio study of mode-resolved phonon transmission at Si/Ge interfaces using atomistic Green's functions

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