Phonon Transmission Across Silicon Grain Boundaries by Atomistic Green's Function Method

Li, Chen; Tian, Zhiting

doi:10.3389/fphy.2019.00003

Cited by 8 publications

(3 citation statements)

References 36 publications

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“…The phonon heat transfer coefficients with and without vdW interaction for conduction at contact are respectively 9.19×10 8 and 9.36×10 8 W/m 2 •K. This is in good agreement with prior works [49,56,75] despite the different descriptions of the interatomic force interactions: see the inset of Fig. 2.…”

supporting

confidence: 89%

“…Since this transport mechanism is mediated by lattice vibrations, an all-atom model is the most effective approach for incorporating the three-dimensional (3D) interatomic force interactions into phonon transport calculations. The scattering boundary method and the atomistic Green's function (AGF) framework are both all-atom models that enable calculating transport of coherent phonons inside materials [55,56], across interfaces [57][58][59][60][61], and across vacuum gaps [43-46, 49, 52, 62].…”

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confidence: 99%

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First-principles calculations of phonon transport across a vacuum gap

Tokunaga,

Arai,

Kobayashi

et al. 2021

Preprint

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Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave functions in the vacuum gap generates weak covalent interaction between the silicon surfaces, thus creating a pathway for phonons. Phonon transport, dominated by acoustic modes, exceeds near-field radiation for vacuum gaps smaller than ∼1 nm. The firstprinciples-based approach proposed in this work is critical to accurately quantify the contribution of phonon transport to heat transfer in the extreme near field.

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supporting

confidence: 89%

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confidence: 99%

First-principles calculations of phonon transport across a vacuum gap

Tokunaga,

Arai,

Kobayashi

et al. 2021

Preprint

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“…( 2). Li et al [62] computed the thermal conductance across silicon GBs with AGF analysis. They found that defective GBs significantly reduced the thermal transport.…”

Section: 𝑹 𝑲 Of Gbs and General Interfaces -Analytical Models Atomist...mentioning

confidence: 99%

A Review on Phonon Transport within Polycrystalline Materials

Hao¹,

Garg²

2021

ES. Mater. Manuf.

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As one fundamental problem in materials science research, thermal transport across grain boundaries is critical to many energy-related applications. Due to the complexity of grain boundaries, the current understanding on how a grain boundary interacts with heat carriers is still in its infancy. This review summarizes the current progresses of this important topic, with its further extension to general interfaces. One focus is on major modeling and simulation techniques to predict the thermal resistance of a grain boundary. The corresponding thermal measurements of individual grain boundaries and grain-boundary thermal engineering are also discussed. A better understanding of the grain-boundary phonon transport is critical to many energy-related applications, where the concerned thermal transport within a polycrystalline material can be largely suppressed by grain boundaries.

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Ab Initio Phonon Transport Based on Nonequilibrium Green's Function Formalism: A Practical Approach

Tran,

D’Agosta,

Bescond

et al. 2024

Physica Status Solidi (b)

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Herein, a highly practical first‐principles approach for studying phonon transport across various materials, ranging from low‐dimensional systems to three‐dimensional bulk structures, as well as nanostructures, is presented. This method integrates the nonequilibrium Green's function (NEGF) formalism with ab initio calculations of dynamical matrices generated by Quantum Espresso. A detailed technical approach for extracting atomistic force constants and forming dynamical matrices that adhere to the tri‐diagonal technique within the NEGF framework is provided. Additionally, an efficient method for constructing dynamical matrices of conventional cells from those of primary cells is introduced, remarkably reducing the computational costs associated with density‐functional theory calculations. The robustness and applicability of this methodology are validated through several case studies.

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Phonon Transmission Across Silicon Grain Boundaries by Atomistic Green's Function Method

Cited by 8 publications

References 36 publications

First-principles calculations of phonon transport across a vacuum gap

First-principles calculations of phonon transport across a vacuum gap

A Review on Phonon Transport within Polycrystalline Materials

Ab Initio Phonon Transport Based on Nonequilibrium Green's Function Formalism: A Practical Approach

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