Effects of temperature and disorder on thermal boundary conductance at solid–solid interfaces: Nonequilibrium molecular dynamics simulations

Stevens, Robert; Zhigilei, Leonid V.; Norris, Pamela M.

doi:10.1016/j.ijheatmasstransfer.2007.01.040

Cited by 311 publications

(256 citation statements)

References 54 publications

Supporting

Mentioning

235

Contrasting

Unclassified

Order By: Relevance

“…This difference can not be explained in terms of the usual linear increase of conductance with temperature shown by NEMD simulations of abrupt interfaces (Fig. 3a) [7,25,26]. In fact, the maximum conductance of bridged interfaces increases non linearly with temperature ( Fig.…”

Section: Harmonic Vs Anharmonic Enhancement Of Gmentioning

confidence: 79%

Design rules for interfacial thermal conductance: Building better bridges

Polanco

Rastgarkafshgarkolaei

Zhang

et al. 2017

Phys. Rev. B

Self Cite

View full text Add to dashboard Cite

We study the thermal conductance across solid-solid interfaces as the composition of an intermediate matching layer is varied. In absence of phonon-phonon interactions, an added layer can make the interfacial conductance increase or decrease depending on the interplay between (1) an increase in phonon transmission due to better bridging between the contacts, and (2) a decrease in the number of available conduction channels that must conserve their momenta transverse to the interface.When phonon-phonon interactions are included, the added layer is seen to aid conductance when the decrease in resistances at the contact-layer boundaries compensate for the additional layer resistance. For the particular systems explored in this work, the maximum conductance happens when the layer mass is close to the geometric mean of the contact masses. The surprising result, usually associated with coherent antireflection coatings, follows from a monotonic increase in the boundary resistance with the interface mass ratio. This geometric mean condition readily extends to a compositionally graded interfacial layer with an exponentially varying mass that generates the thermal equivalent of a broadband impedance matching network. * cap3fe@virginia.edu † Carlos A. Polanco and Rouzbeh Rastgarkafshgarkolaei contributed equally to this work. ‡ ag7rq@virginia.edu

show abstract

Section: Harmonic Vs Anharmonic Enhancement Of Gmentioning

confidence: 79%

Design rules for interfacial thermal conductance: Building better bridges

Polanco

Rastgarkafshgarkolaei

Zhang

et al. 2017

Phys. Rev. B

Self Cite

View full text Add to dashboard Cite

show abstract

“…8 Figure 6(b) shows that phonon transmission decreases when the defect size is increased from one atom to 0.6nm when the defect density is fixed at 3%.The defect size changes the transmission of low frequency phonons remarkably compared to the effect of defect density when the defects are only in the size of only one atom in Fig. 6(a).…”

Section: B Interfaces With Vacancy Defectsmentioning

confidence: 92%

Effect of lattice mismatch on phonon transmission and interface thermal conductance across dissimilar material interfaces

Yang

2012

Phys. Rev. B

135

View full text Add to dashboard Cite

When phonons transport across a material interface, they experience reflection, transmission and mode conversion, which results in a local temperature jump at interface and thus dramatically changes the thermal conductivity of nanostructured materials. Phonon transmission across lattice-matched interfaces has been studied extensively in recent years with the atomistic Green's function (AGF) approach, which usually uses one unit cell to represent the cross-section along the interface. However, modeling phonon transmission across realistic material interfaces is much more challenging because realistic interfaces are usually latticemismatched ones with atomic reconstruction, defects, and species mixing, which demands a larger cross-sectional area for the AGF simulation. In this paper, an integrated molecular dynamics (MD) and AGF approach is developed to study the phonon transmission across latticemismatched interfaces. MD simulation is used to simulate atomic reconstruction close to the 1 Email: Ronggui.Yang@Colorado.Edu interface. The recursive AGF approach is then employed for the first time to calculate frequencydependent phonon transmission across lattice-mismatched interfaces with defects and species mixing, which addresses the numerical challenge in calculating phonon transmission for a relatively large cross-sectional area with reduced computational cost. The study of the relaxed interface formed from two semi-infinite bulk materials shows that lattice mismatch increases the lattice disorder and decreases the adhesion energy, which in turn lowers phonon transmission and reduces the interface thermal conductance across lattice-mismatched interfaces. Low-frequency phonons can be significantly scattered by increasing the defect size across the interface while high frequency phonons can be scattered almost completely (phonon transmission <0.1) across an alloyed layer as thin as 2.27 nm. The effect of lattice-mismatch on phonon transmission becomes smaller for interfaces with defects and species mixing. The effect of annealing temperature on the Si/Ge interface thermal conductance was studied. A significant reduction of the Si/Ge interface thermal conductance was observed for a lattice-mismatched interface when annealed at high temperature, which agrees well with the available experimental data in literature.

show abstract

“…On the other hand, inelastic phonon transmission has been suggested to contribute significantly to TBC at high temperature 10) , which is supported by the linear increase of TBC with temperature observed in molecular dynamics (MD) simulations [11][12][13] and experiments. 14,15) Apart from some phenomenological models proposed to accounting for inelastic transmission [16][17][18] , it is only recently that the phonon transmission including inelastic contribution can be directly calculated using the phase-space trajectories in MD simulations.…”

mentioning

confidence: 85%

Probing and tuning inelastic phonon conductance across finite-thickness interface

Murakami

Hori

Shiga

et al. 2014

Appl. Phys. Express

View full text Add to dashboard Cite

Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic phonon-transmission right at the geometrical interface can become far greater than the elastic one, its contribution to thermal boundary conductance (TBC) is severely limited by the transition regions, where local phonon states at the interface recover the bulk state over a finite thickness. This suggests TBC can be increased by enhancing phonon equilibration in the transition region for instance by phonon scattering, which is demonstrated by increasing the lattice anharmonicity.

show abstract

Effects of temperature and disorder on thermal boundary conductance at solid–solid interfaces: Nonequilibrium molecular dynamics simulations

Cited by 311 publications

References 54 publications

Design rules for interfacial thermal conductance: Building better bridges

Design rules for interfacial thermal conductance: Building better bridges

Effect of lattice mismatch on phonon transmission and interface thermal conductance across dissimilar material interfaces

Probing and tuning inelastic phonon conductance across finite-thickness interface

Contact Info

Product

Resources

About