Unexpected high inelastic phonon transport across solid-solid interface: Modal nonequilibrium molecular dynamics simulations and Landauer analysis

Feng, Tianli; Zhong, Yang; Shi, Jingjing; Ruan, Xiulin

doi:10.1103/physrevb.99.045301

Cited by 106 publications

(85 citation statements)

References 73 publications

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“…Similarly, Feng et al used a modal decomposition technique to show that inelastic channels contribute ≈45% to h K by including the bulk regions along with the interfacial region in their calculations. Their results are shown in Figure where they calculate the spectral contributions both on the Ge and Si sides.…”

Section: Advances In Molecular Dynamics Simulations To Study Thermal mentioning

confidence: 98%

“…In this regard, interfacial thermal transport has been mainly studied via either the equilibrium MD simulations with the Green–Kubo approach or the nonequilibrium MD simulations based on the “direct” method of applying heat baths on a computational domain and determining the temperature drop at the interface . A comprehensive review of the two methods is provided by Schelling et al Variations and modifications of these two methods have resulted in computational tools that are able to calculate the modal or the spectral decomposition of heat current across interfaces . Some of the most notable results and advances in our knowledge of interfacial transport through these methods will be discussed below, as this analysis approach represents a relatively new technique to advance our understanding of phonon thermal transport across interfaces.…”

Section: Advances In Molecular Dynamics Simulations To Study Thermal mentioning

confidence: 99%

“…This equation only holds for pairwise interactions and a more general expression to include three and many‐body interactions is given as

Q_{A \to B} = - \sum_{i} \sum_{j} ([], \frac{{\tilde{p}}_{i}}{m_{i}} \frac{- \partial H_{j}}{\partial {\tilde{r}}_{i}} + \frac{{\tilde{p}}_{j}}{m_{j}} \frac{- \partial H_{i}}{\partial {\tilde{r}}_{j}})

where

{\overset{p}{true}}_{i}

is the momentum, m is the mass,

\overset{r}{true}

is the position, and H is the Hamiltonian. Using the above equations, studies have demonstrated the effectiveness of inelastic channels of heat transport across interfaces of Si/Ge, InGaAs/InGaP, and Lennard–Jones based systems, which are not discernible via approaches based on the harmonic approximations. By considering full third‐order force constants, Zhou et al have directly revealed the importance of three phonon scattering processes at interfaces for bulk Ar, Ar/heavy Ar, and Si/Ge systems.…”

Section: Advances In Molecular Dynamics Simulations To Study Thermal mentioning

confidence: 99%

“…Spectral contributions to thermal boundary conductance as calculated by Feng et al for Si/Ge where the conductances are decomposed eight unit cells away from the interface at both sides so that the bulk modes and eigenvectors are also considered for the modal and spectral decomposition. These simulations were conducted assuming a tersoff potential to describe the silicon and germanium …”

Section: Advances In Molecular Dynamics Simulations To Study Thermal mentioning

confidence: 99%

See 3 more Smart Citations

A Review of Experimental and Computational Advances in Thermal Boundary Conductance and Nanoscale Thermal Transport across Solid Interfaces

Giri

Hopkins

2019

Adv Funct Materials

219

152

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Interfacial thermal resistance is the primary impediment to heat flow in materials and devices as characteristic lengths become comparable to the mean‐free paths of the energy carriers. This thermal boundary conductance across solid interfaces at the nanoscale can affect a plethora of applications. The recent experimental and computational advances that have led to significant atomistic insights into the nanoscopic thermal transport mechanisms at interfaces between various types of materials are summarized. The authors focus on discussions of works that have pushed the limits to interfacial heat transfer and drastically increased the understanding of thermal boundary conductance on the atomic and nanometer scales near solid/solid interfaces. Specifically, the role of localized interfacial modes on the energy conversion processes occurring at interfaces is emphasized in this review. The authors also focus on experiments and computational works that have challenged the traditionally used phonon gas models in interpreting the physical mechanisms driving interfacial energy transport. Finally, the authors discuss the future directions and avenues of research that can further the knowledge of heat transfer across systems with broken symmetries.

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Section: Advances In Molecular Dynamics Simulations To Study Thermal mentioning

confidence: 98%

Section: Advances In Molecular Dynamics Simulations To Study Thermal mentioning

confidence: 99%

“…This equation only holds for pairwise interactions and a more general expression to include three and many‐body interactions is given as

Q_{A \to B} = - \sum_{i} \sum_{j} ([], \frac{{\tilde{p}}_{i}}{m_{i}} \frac{- \partial H_{j}}{\partial {\tilde{r}}_{i}} + \frac{{\tilde{p}}_{j}}{m_{j}} \frac{- \partial H_{i}}{\partial {\tilde{r}}_{j}})

where

{\overset{p}{true}}_{i}

is the momentum, m is the mass,

\overset{r}{true}

Section: Advances In Molecular Dynamics Simulations To Study Thermal mentioning

confidence: 99%

Section: Advances In Molecular Dynamics Simulations To Study Thermal mentioning

confidence: 99%

See 2 more Smart Citations

A Review of Experimental and Computational Advances in Thermal Boundary Conductance and Nanoscale Thermal Transport across Solid Interfaces

Giri

Hopkins

2019

Adv Funct Materials

219

152

View full text Add to dashboard Cite

show abstract

“…Regarding the first assumption, measurements of ITC at several metal-diamond interfaces exceed the upper limits of Landauer predictions by 20% to as large as 10 times, [5][6][7] as well as simulations and calculations demonstrating the inelastic phonon scattering induced by anharmonicity in the lattice, which facilitates the interfacial transport. [8][9][10][11][12][13][14][15] Regarding the second assumption, it has been demonstrated that during many applications such as irradiation-matter interactions, phonons can be driven into strong non-equilibrium by mechanisms such as selective electron-phonon (e-p) coupling, and a simple equilibrium picture leads to misleading or wrong results. For example, in Raman spectroscopy measurement of graphene's thermal conductivity, a simple two-temperature model (TTM) assuming local thermal equilibrium will under-predict the thermal conductivity by more than 50%.…”

Section: Introductionmentioning

confidence: 99%

Role of phonon coupling and non-equilibrium near the interface to interfacial thermal resistance: The multi-temperature model and thermal circuit

Shi

Ruan

2019

Journal of Applied Physics

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Interfacial thermal transport between two semi-infinite leads has been widely assumed to be independent from bulk transport in the two leads. However, here we show that due to the mismatch of phonon modal interfacial conductance and modal thermal conductivity, thermal interfacial transport is affected by the bulk thermal transport, and phonons near the interface can be driven into strong non-equilibrium, causing an additional resistance that is lumped into the interfacial resistance. This is captured using a multi-temperature model (MTM) that we introduce. Using thermal properties predicted from first-principles calculations and interfacial transmission coefficients predicted from the acoustic mismatch model, we present a case study of thermal transport across the Si-Ge interfaces using our MTM. The results show that phonon branches are in non-equilibrium near the interface due to energy redistribution caused by different thermal properties of the materials and the corresponding transmission coefficients, and the overall interfacial thermal conductance is 5.4% smaller than the conventional prediction, due to the phonon non-equilibrium resistance. We present a thermal circuit to include this new resistance due to phononphonon coupling and non-equilibrium near the interfaces. The thermal circuit also shows that increasing the phonon-phonon coupling factor G pp can reduce this resistance. Our MTM is a general and simple analytical approach expected to be useful for investigating the coupling between thermal transport across interfaces and in the bulk leads.

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Preparation and Properties of Thermal Interface Materials

Zeng,

Ren,

Sun

2023

Thermal Management Materials for Electronic Packaging

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Unexpected high inelastic phonon transport across solid-solid interface: Modal nonequilibrium molecular dynamics simulations and Landauer analysis

Cited by 106 publications

References 73 publications

A Review of Experimental and Computational Advances in Thermal Boundary Conductance and Nanoscale Thermal Transport across Solid Interfaces

A Review of Experimental and Computational Advances in Thermal Boundary Conductance and Nanoscale Thermal Transport across Solid Interfaces

Role of phonon coupling and non-equilibrium near the interface to interfacial thermal resistance: The multi-temperature model and thermal circuit

Preparation and Properties of Thermal Interface Materials

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