Nonequilibrium molecular dynamics simulation of the in-plane thermal conductivity of superlattices with rough interfaces

Termentzidis, Konstantinos; Chantrenne, Patrice; Keblinski, Pawel

doi:10.1103/physrevb.79.214307

Cited by 74 publications

(68 citation statements)

References 54 publications

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“…Previous MD studies used the equilibrium Green-Kubo (GK) 6 technique, the nonequilibrium direct method, [6][7][8][9][10] or imposed a spatial temperature perturbation and monitored the relaxation to equilibrium 11,12 to predict thermal conductivity. Bottom-up studies using the BTE relied upon the validity of bulk phonon properties in each layer 13,14 and approximations for the specularity and conductance of the internal interfaces.…”

Section: Introductionmentioning

confidence: 99%

Disruption of superlattice phonons by interfacial mixing

et al. 2013

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Molecular dynamics simulations and lattice dynamics calculations are used to study the vibrational modes and thermal transport in Lennard-Jones superlattices with perfect and mixed interfaces. The secondary periodicity of the superlattices leads to a vibrational spectrum (i.e., dispersion relation) that is distinct from the bulk spectra of the constituent materials. The mode eigenvectors of the perfect superlattices are found to be good representations of the majority of the modes in the mixed superlattices for up to 20% interfacial mixing, allowing for extraction of phonon frequencies and lifetimes. Using the frequencies and lifetimes, the in-plane and cross-plane thermal conductivities are predicted using a solution of the Boltzmann transport equation (BTE), with agreement found with predictions from the Green-Kubo method for the perfect superlattices. For the mixed superlattices, the Green-Kubo and BTE predictions agree for the cross-plane direction, where thermal conductivity is dominated by low-frequency modes whose eigenvectors are not affected by the mixing. For the in-plane direction, mid-frequency modes that contribute to thermal transport are disrupted by the mixing, leading to an underprediction of thermal conductivity by the BTE. The results highlight the importance of using a dispersion relation that includes the secondary periodicity when predicting phonon properties in perfect superlattices and emphasize the challenges of estimating the effects of disorder on phonon properties.

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Section: Introductionmentioning

confidence: 99%

Disruption of superlattice phonons by interfacial mixing

et al. 2013

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“…A scattering boundary method within the lattice dynamic approach [12,13,14] fully considers the atomic structures in the interface; but it can only be applied to ballistic thermal transport. Classical molecular dynamics is another widely used method in phonon transport [15,16,17], which is not accurate below the Debye temperature, and ignores the quantum effect. Only recently the nonequilibrium Green's function method, which originates from the study of electronic transport [18], been applied to study the quantum phonon transport [19,20,21,22].…”

Section: Introductionmentioning

confidence: 99%

Thermal transport across metal–insulator interface via electron–phonon interaction

Lü¹,

Wang²,

Li³

2013

J. Phys.: Condens. Matter

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Abstract. The thermal transport across metal-insulator interface can be characterized by electron-phonon interaction through which an electron lead is coupled to a phonon lead if phonon-phonon coupling at the interface is very weak. We investigate the thermal conductance and rectification flowing between the electron part and the phonon part using nonequilibrium Green's function method. It is found that the thermal conductance has a nonmonotonic behavior as a function of average temperature or the coupling strength between the phonon leads in the metal part and the insulator one. The metal-insulator interface shows evident thermal rectification effect, which can reverse with changing of average temperature or the electron-phonon coupling.PACS numbers: 63.20.kd, 72.10.Di Thermal transport across metal-insulator interface via electron-phonon interaction 2

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“…For instance, MD simulations have been applied to calculate thermal conductivity of superlattices [16][17][18][19][20] . In particular, Termentzidis et al 17 explored the cross-plane conductivity of superlattices with a variety of interface conformations, similar to part of the current study.…”

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confidence: 99%

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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Nonequilibrium molecular dynamics simulation of the in-plane thermal conductivity of superlattices with rough interfaces

Cited by 74 publications

References 54 publications

Disruption of superlattice phonons by interfacial mixing

Disruption of superlattice phonons by interfacial mixing

Thermal transport across metal–insulator interface via electron–phonon interaction

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

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