Comparison of theoretical and simulation-based predictions of grain-boundary Kapitza conductance in silicon

Aubry, Sylvie; Kimmer, Christopher J.; Skye, Ashton; Schelling, Patrick K.

doi:10.1103/physrevb.78.064112

Cited by 49 publications

(45 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Continuity of both displacement and stress at the interface gives the AMM transmission coefficient for the phonon with frequency in the common frequency range as Fig. 11), which indicates a tendency to approach the t AMM ab at longer g. Similar observations for the longitudinal acoustic phonons were reported also for other systems as the grain boundary of Si and the interface of the Lennard-Jones solids with different atomic masses, through the wave-packet dynamics simulations [14,42]. As expected, the present transmission coefficients at a short wavelength of g ¼ 13:0 Å (see Fig.…”

Section: Discussion and Concluding Remarkssupporting

confidence: 72%

A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material

Tanaka

Ogata

Kobayashi

et al. 2015

International Journal of Heat and Mass Transfer

View full text Add to dashboard Cite

Section: Discussion and Concluding Remarkssupporting

confidence: 72%

A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material

Tanaka

Ogata

Kobayashi

et al. 2015

International Journal of Heat and Mass Transfer

View full text Add to dashboard Cite

“…2. This explains why Aubry et al obtained an expression similar to Simon conductance using the equilibrium distribution of phonons at a distance one mean free path from the interface 19,28 . Note that in the previous discussion and in the formula used by Aubry et al, the equivalent temperature is a mode dependent quantity, as both θ and Λ 1 depend on the considered mode.…”

Section: Theorymentioning

confidence: 95%

Thermal conductance at the interface between crystals using equilibrium and nonequilibrium molecular dynamics

Mérabia¹,

Termentzidis

2012

Phys. Rev. B

View full text Add to dashboard Cite

In this article, we compare the results of non-equilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using equilibrium simulations measuring the decay of the thermally induced energy fluctuations of each solid. We also show that NEMD and EMD give generally speaking inconsistent results for the thermal conductance: Green Kubo simulations probe the Landauer conductance between two solids which assumes phonons on both sides of the interface to be at equilibrium. On the other hand, we show that NEMD give access to the out-ofequilibrium interfacial conductance consistent with the interfacial flux describing phonon transport in each solid. The difference may be large and reaches typically a factor 5 for interfaces between usual semi-conductors. We analyze finite size effects for the two determinations of the interfacial thermal conductance, and show that the equilibrium simulations suffer from severe size effects as compared to NEMD. We also compare the predictions of the two above mentioned methods -EMD and NEMD-regarding the interfacial conductance of a series of mass mismatched Lennard-Jones solids. We show that the Kapitza conductance obtained with EMD can be well described using the classical diffuse mismatch model (DMM). On the other hand, NEMD simulations results are consistent with a out-of-equilibrium generalisation of the acoustic mismatch model (AMM). These considerations are important in rationalizing previous results obtained using molecular dynamics, and help in pinpointing the physical scattering mechanisms taking place at atomically perfect interfaces between solids, which is a prerequesite to understand interfacial heat transfer across real interfaces.

show abstract

“…Consequently, in treatments of the scattering due to grain boundaries, the phonon mean free path is a function of the grain diameter and the features of the grain boundaries (structure, thickness, composition changes due to segregation) which modify its thermal resistance [22][23][24][25][26][27]:…”

Section: Grain Boundaries Scatteringmentioning

confidence: 99%

Effect of microstructure on the thermal conductivity of nanostructured Mg2(Si,Sn) thermoelectric alloys: An experimental and modeling approach

et al. 2015

View full text Add to dashboard Cite

Comparison of theoretical and simulation-based predictions of grain-boundary Kapitza conductance in silicon

Cited by 49 publications

References 13 publications

A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material

A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material

Thermal conductance at the interface between crystals using equilibrium and nonequilibrium molecular dynamics

Effect of microstructure on the thermal conductivity of nanostructured Mg2(Si,Sn) thermoelectric alloys: An experimental and modeling approach

Contact Info

Product

Resources

About