Acoustic phonon scattering from particles embedded in an anisotropic medium: A molecular dynamics study

Zuckerman, Neil; Lukes, Jennifer R.

doi:10.1103/physrevb.77.094302

Cited by 44 publications

(35 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Here, we do not account for the anisotropy in the reflection direction due to the wave scattering characteristics. 23 However, we have confirmed that altering the reflection characteristics from diffusive to specular does not further reduce the lattice thermal conductivity. The length of the nanoinclusion a is varied from 1 nm to 20 nm.…”

Section: -22 A)mentioning

confidence: 53%

Thermal conductivity of bulk nanostructured lead telluride

2014

View full text Add to dashboard Cite

Thermal conductivity of lead telluride with embedded nanoinclusions was studied using Monte Carlo simulations with intrinsic phonon transport properties obtained from first-principles-based lattice dynamics. The nanoinclusion/matrix interfaces were set to completely reflect phonons to model the maximum interface-phonon-scattering scenario. The simulations with the geometrical cross section and volume fraction of the nanoinclusions matched to those of the experiment show that the experiment has already reached the theoretical limit of thermal conductivity. The frequency-dependent analysis further identifies that the thermal conductivity reduction is dominantly attributed to scattering of low frequency phonons and demonstrates mutual adaptability of nanostructuring and local disordering. ) since the dimensionless figure of merit ZT is inversely proportional to thermal conductivity. Nanostructuring is a growing practical approach to further reduce lattice thermal conductivity of bulk materials. A general strategy is to scatter phonons by the nanostructure interfaces without appreciably interfering with the charge-carrier transport. A successful form of bulk nanostructured materials has been the sintered nanograins with the nominal grain size smaller and larger than the phonon and charge-carrier mean free paths, respectively.2 However, the first-principles-based phonon transport calculations of single crystal PbTe indicate that heat is carried mostly by phonons with mean free paths smaller than 10 nm, and the above window of mean free paths does not exist for PbTe. 3,4 An alternative would be to locally precipitate nanocrystals (nanoinclusions) of different specie inside the PbTe matrix. [5][6][7][8][9][10][11] The most successful case to this date is PbTe matrix with strontium telluride (SrTe) nanoinclusions, 8,10 which marked ZT ¼ 2.2 at 800 K with appropriate doping and microstructuring. It has been shown that the lattice thermal conductivity can be reduced without sacrificing the electrical conductivity and Seebeck coefficient, which is attributed to the formation of the coherent interface with seamless bonds between the nanocrystalline precipitates and the matrix ("endotaxial nanostructure").To further improve and optimize the PbTe-based bulk nanostructured thermoelectric materials, it is helpful to know the theoretical limit of the lattice thermal conductivity. This gives us insight into how well the nanostructured interfaces have performed to scatter phonons or how further thermal conductivity can be potentially reduced by optimizing the interfaces. For the sintered nanograins, the lattice thermal conductivity can be estimated by simplifying the picture with a single grain size value. Anharmonic lattice dynamics calculations based on the first-principles 3,4,[12][13][14] give modedependent phonon transport properties, from which lattice thermal conductivity reduction can be calculated for extreme scenarios, e.g., trimming the phonon mean free paths longer than the grain size 15 or enforcing the boundary scatt...

show abstract

Section: -22 A)mentioning

confidence: 53%

Thermal conductivity of bulk nanostructured lead telluride

2014

View full text Add to dashboard Cite

show abstract

“…One highlight is first-principles calculations of the thermal conductivity with no free parameters [12,[38][39][40], which also include interface resistance calculations using Green's functions [41,42]. Insightful realspace simulations using molecular dynamics (MD) and wavepackets are now routine [43][44][45][46]. Conceptual advances enable both rigorous and intuitive understanding of increasingly sophisticated experiments such as mean free path spectroscopy [47,48] and the sometimes dramatic effects of anisotropy [32,49,50].…”

Section: Conductionmentioning

confidence: 99%

Evaluating Broader Impacts of Nanoscale Thermal Transport Research

Shi

Dames

Lukes

et al. 2015

Nanoscale and Microscale Thermophysical Engineering

Self Cite

View full text Add to dashboard Cite

The past two decades have witnessed the emergence and rapid growth of the research field of nanoscale thermal transport. Much of the work in this field has been fundamental studies that have explored the mechanisms of heat transport in nanoscale films, wires, particles, interfaces, and channels. However, in recent years there has been an increasing emphasis on utilizing the fundamental knowledge gained toward understanding and improving Manuscript 128 L. SHI ET AL.device and system performances. In this opinion article, an attempt is made to provide an evaluation of the existing and potential impacts of the basic research efforts in this field on the developments of the heat transfer discipline, workforce, and a number of technologies, including heat-assisted magnetic recording, phase change memories, thermal management of microelectronics, thermoelectric energy conversion, thermal energy storage, building and vehicle heating and cooling, manufacturing, and biomedical devices. The goal is to identify successful examples, significant challenges, and potential opportunities where thermal science research in nanoscale has been or will be a game changer.

show abstract

“…Neither the AMM nor the DMM works well in predicting interface thermal boundary resistances. Using MD at zero temperature [247][248][249][250][251][252] , wave-packets can be created and the phonon transmittance can be obtained by tracking the energy transmitted and reflected after encountering an interface. Although easy to implement, it is computationally expensive since one separate MD simulation is needed for every incoming phonon mode except the multiple phonon wave packet simulations 248 ).…”

Section: D/bulk Nanostructures: Nanocompositesmentioning

confidence: 99%

Comprehensive Review of Heat Transfer in Thermoelectric Materials and Devices

Tian¹,

Lee

Chen

2014

Annual Rev Heat Transfer

View full text Add to dashboard Cite

Solid-state thermoelectric devices are currently used in applications ranging from thermocouple sensors to power generators in satellites, to portable air-conditioners and refrigerators. With the ever-rising demand throughout the world for energy consumption and CO 2 reduction, thermoelectric energy conversion has been receiving intensified attention as a potential candidate for waste-heat harvesting as well as for power generation from renewable sources. Efficient thermoelectric energy conversion critically depends on the performance of thermoelectric materials and devices. In this review, we discuss heat transfer in thermoelectric materials and devices, especially phonon engineering to reduce the lattice thermal conductivity of thermoelectric materials, which requires a fundamental understanding of nanoscale heat conduction physics.

show abstract

Acoustic phonon scattering from particles embedded in an anisotropic medium: A molecular dynamics study

Cited by 44 publications

References 45 publications

Thermal conductivity of bulk nanostructured lead telluride

Thermal conductivity of bulk nanostructured lead telluride

Evaluating Broader Impacts of Nanoscale Thermal Transport Research

Comprehensive Review of Heat Transfer in Thermoelectric Materials and Devices

Contact Info

Product

Resources

About