Implications of Interfacial Bond Strength on the Spectral Contributions to Thermal Boundary Conductance across Solid, Liquid, and Gas Interfaces: A Molecular Dynamics Study

Giri, Ashutosh; Braun, Jeffrey L.; Hopkins, Patrick E.

doi:10.1021/acs.jpcc.6b08124

Cited by 47 publications

(60 citation statements)

References 72 publications

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“…This can be understood by considering anharmonic channels and inelastic phonon scattering processes that significantly affect interfacial heat flow at higher temperatures; where harmonic interactions limit the accumulation to reach 100% by the maximum frequency in Solid B, anharmonic interactions open up channels for heat conduction, thereby allowing modes with different frequencies to interact . Although anharmonicity decreases thermal conductivity of homogeneous crystals due to multiple phonon scattering processes that add resistance, heat conduction across interfaces is aided by anharmonicity as is suggested in Figure a by the increase in the spectrum of frequencies in Solid A that can carry heat across the interface at higher temperatures …”

Section: Advances In Molecular Dynamics Simulations To Study Thermal supporting

confidence: 90%

“…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%

“…[103,104] A comprehensive review of the two methods is provided by Schelling et al [105] 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. [73,[106][107][108][109][110][111][112] 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%

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

Giri

Hopkins

2019

Adv Funct Materials

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191

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 supporting

confidence: 90%

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

Self Cite

191

152

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show abstract

“…Even though material specific interatomic potentials will be utilized in the following chapters, the LJ potential used in this section serves to elucidate the general effects of strength of interfacial bonding on R K at an acoustically mismatched interface. A large portion of the following section is taken from "Implications of interfacial bond strength on the spectral contributions to thermal boundary conductance across various phases of matter: A molecular dynamics study" [55]. U is the interatomic potential, r is the interatomic separation, and σ and ε are the LJ length and energy parameters, respectively.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

The Role of Electronic and Vibrational Scattering on Thermal Transport Across Multiple Interfaces in Nanostructures

Giri¹

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Rapid miniaturization and faster working speeds in electronic devices has led to challenges in their thermal mitigation. However, thermal conductivity of the constituent materials in the nano-devices, even though a very critical parameter in their design, is mostly overlooked and the thermal performance of the device is mainly controlled through packaging techniques. However, it would be advantageous for a diverse spectrum of technologies, which ultimately fail due to either high density of interfaces or due to high operating frequencies, to control and tune thermal properties at the submicron length scale and femtoto-picosecond time scales. Therefore, a comprehensive understanding of how heat flows across nanosystems that are mostly limited by interfacial thermal transport would prove to be quintessential for the design of various electronic devices. For example, the contribution of electronic thermal resistance across metal/semiconductor interfaces has been a subject of debate for the past several decades; understanding the intrinsic electron-electron, electron-phonon and electron-boundary scattering mechanisms in these devices could potentially lead to transistors with higher operating frequencies. Moreover, with the advent of new fabrication technologies, the role of phononic-driven thermal resistances across hybrid interfaces of inorganic/organic materials and amorphous semiconductor superlattices (SLs) with high density of interfaces has largely been unexplored.It is the goal of this work to comprehensively explore interfacial thermal transport in these material systems by understanding the fundamental scattering mechanisms of the energy carriers, which dominate thermal transport at various length and time scales. In this regard, a combination of time-domain thermoreflectance (TDTR) experiments and non-equilibrium molecular dynamics (NEMD) simulations will be implemented to achieve these goals.The nonequilibrium between electrons and phonons at metal/semiconductor interfaces in high frequency microelectronic devices serves as a bottleneck to heat transfer in these ii devices. To understand this phenomena, TDTR is used to probe the highly non-equilibrium condition that is induced due to pulse absorption by thin Au films deposited on various dielectric substrates. For electron temperature excursions of ≤ 3,500 K in Au, it is shown that while the increase in the excited carrier density increases the e-p coupling in the metal, the bond strength between the metal and the substrate dictates the energy transfer rate across the interface during this highly non-equilibrium time regime. Furthermore, at time scales when the electrons have fully thermalized with the lattice, electron-phonon coupling does not influence the phonon-driven thermal boundary conductance.Another phenomena that lead to device failure are the phonon-driven thermal boundary resistance in multilayered semiconductors used in technologies such as thermoelectric power generation or phase change memory devices. TDTR is used to simultaneously...

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Enhancing thermal transport in multilayer structures: A molecular dynamics study on Lennard-Jones solids

Ouyang

Chen

2022

Front. Phys.

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Implications of Interfacial Bond Strength on the Spectral Contributions to Thermal Boundary Conductance across Solid, Liquid, and Gas Interfaces: A Molecular Dynamics Study

Cited by 47 publications

References 72 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

The Role of Electronic and Vibrational Scattering on Thermal Transport Across Multiple Interfaces in Nanostructures

Enhancing thermal transport in multilayer structures: A molecular dynamics study on Lennard-Jones solids

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