Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces

Wang, Yan; Ruan, Xiulin; Roy, Ajit K.

doi:10.1103/physrevb.85.205311

Cited by 104 publications

(123 citation statements)

References 55 publications

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“…First, some experiments indicated that electrons do not significantly affect thermal boundary conductance 7 unless in a highly nonequilibrium regime 43 . Although previous theoretical work 44,45 suggested that electrons affect the absolute values of interfacial conductance, our preliminary TTM simulations showed that electrons do not alter the trends of the conductance with respect to system geometry (e.g., the system dimensions in both cross section and transport directions). As a result, including only the phonon effect in simulations should reveal the correct structural dependence of conductivity.…”

Section: B Direct Methods Molecular Dynamics Modelmentioning

confidence: 95%

Relationship of thermal boundary conductance to structure from an analytical model plus molecular dynamics simulations

et al. 2013

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Thermal boundary resistance dominates the overall resistance of nanosystems. This effect can be utilized to improve the figure of merit of thermoelectric materials. It is also a concern for thermal failures in microelectronic devices. The interfacial resistance sensitively depends on many interrelated structural details including material properties of the two layers, the system dimensions, the interfacial morphology, and the defect concentrations near the interface. The lack of an analytical understanding of these dependences has been a major hurdle for a science-based design of optimum systems on a nanoscale. Here we have combined an analytical model with extensive, highly-converged direct method molecular dynamics simulations to derive analytical relationships between interfacial thermal boundary resistance and structural features. We discover that thermal boundary resistance linearly decreases with total interfacial area that can be modified by interfacial roughening. This finding is further elucidated using wave packet analysis and local density of state calculations.

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Section: B Direct Methods Molecular Dynamics Modelmentioning

confidence: 95%

Relationship of thermal boundary conductance to structure from an analytical model plus molecular dynamics simulations

et al. 2013

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“…We separate phonons in graphene into two groups, namely in-plane (IP) and out-of-plane (OP) phonon group. Based on the temperature profiles of different phonon groups, we calculated the ph-ph coupling factor Gio, comparable with strength of electron-phonon coupling 19 and found that Gio is not sensitive to system size. We successfully demonstrated the poor coupling between IP and OP phonon groups in graphene [25][26][27][28] .…”

Section: Introductionmentioning

confidence: 99%

Generalized Two-Temperature Model for Coupled Phonons in Nanosized Graphene

Song

et al. 2017

Nano Lett.

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The design of graphene-based composite with high thermal conductivity requires a comprehensive understanding of phonon coupling in graphene. We extended the twotemperature model to coupled groups of phonon. The study give new physical quantities, the phonon-phonon coupling factor and length, to characterize the couplings quantitatively.Besides, our proposed coupling length has an obvious dependence on system size. Our studies can not only observe the nonequilibrium between different groups of phonon, but explain theoretically the thermal resistance inside graphene.

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“…In order to represent a mechanism for energy transfer from electrons to ions, we consider an "out-of-equilibrium" Langevin thermostat, where T t in Eq. (6) is equal to the electronic temperature T e , giving an expression for the frictional drag term: 26,27,32,33 …”

Section: Description Of Ionic Subsystemmentioning

confidence: 99%

Structural dynamics of laser-irradiated gold nanofilms

et al. 2013

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We performed relativistic ultrafast electron diffraction (UED) measurements of the structural dynamics of photoexcited gold nanofilms and developed an atomistic model, based on the two-temperature molecular dynamics (2T-MD) method, which allows us to make a direct comparison of the time evolutions of measured and calculated Bragg peaks. The quantitative agreement between the temporal evolutions of the experimental and theoretical Bragg peaks at all fluences suggests that the 2T-MD method provides a faithful atomistic representation of the structural evolution of photoexcited gold films. The results reveal the transition between slow heterogeneous melting at low absorbed photon fluence to rapid homogeneous melting at higher fluence and nonthermally driven melting at very high fluence. At high laser fluence, the time evolution of Bragg peaks calculated using the conventional 2T-MD model disagrees with experiment. We show that using an interatomic potential that directly depends on the electron temperature delivers a much better agreement with UED data. Finally, our ab initio calculations of phonon spectra suggest electronic bond softening, if the nanofilms can expand freely under electronic pressure, and bond hardening, if they are constrained in all three dimensions.

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Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces

Cited by 104 publications

References 55 publications

Relationship of thermal boundary conductance to structure from an analytical model plus molecular dynamics simulations

Relationship of thermal boundary conductance to structure from an analytical model plus molecular dynamics simulations

Generalized Two-Temperature Model for Coupled Phonons in Nanosized Graphene

Structural dynamics of laser-irradiated gold nanofilms

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