Analytical Model for Lattice Thermal Conductivity Predictions of Periodic Nanoporous Structures

2016 ◽  
Author(s):  
Qing Hao ◽  
Yue Xiao ◽  
Hongbo Zhao
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Lattice Thermal Conductivity ◽  
Phonon Transport ◽  
Kinetic Relationship ◽  
Wide Range ◽  
Edge Scattering ◽  
Bulk Phonon ◽  
Nanoporous Structures

Phonon transport within nanoporous bulk materials or thin films is of importance to applications in thermoelectrics, gas sensors, and thermal insulation materials. Considering classical phonon size effects, the lattice thermal conductivity KL can be predicted assuming diffusive pore-edge scattering of phonons and bulk phonon mean free paths. In the kinetic relationship, kL can be computed by modifying the phonon mean free paths with the characteristic length ΛPore of the porous structure. Despite some efforts using the Monte Carlo ray tracing method to extract ΛPore, the resulting KL often diverges from that predicted by phonon Monte Carlo simulations. In this work, the effective ΛPore is extracted by directly comparing the predictions by the kinetic relationship and phonon Monte Carlo simulations. The investigation covers a wide range of period sizes and volumetric porosities. In practice, these ΛPore values can be used for thermal analysis of general nanoporous materials.

Qualitative Equivalence Between Electrical Percolation Threshold and Effective Thermal Conductivity in Polymer/Carbon Nanocomposites

2011 ◽  
Vol 134 (1) ◽  
Author(s):  
Majid Baniassadi ◽  
Akbar Ghazavizadeh ◽  
Yves Rémond ◽  
Said Ahzi ◽  
David Ruch ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Percolation Threshold ◽  
Effective Thermal Conductivity ◽  
Electrical Percolation ◽  
Aspect Ratios ◽  
Wide Range ◽  
Statistical Continuum ◽  
Electrical Percolation Threshold

In this study, a qualitative equivalence between the electrical percolation threshold and the effective thermal conductivity of composites filled with cylindrical nanofillers has been recognized. The two properties are qualitatively compared on a wide range of aspect ratios, from thin nanoplatelets to long nanotubes. Statistical continuum theory of strong-contrast is utilized to estimate the thermal conductivity of this type of heterogeneous medium, while the percolation threshold is simultaneously evaluated using the Monte Carlo simulations. Statistical two-point probability distribution functions are used as microstructure descriptors for implementing the statistical continuum approach. Monte Carlo simulations are carried out for calculating the two-point correlation functions of computer generated microstructures. Finally, the similarities between the effective conductivity properties and percolation threshold are discussed.

Conductivity of incompletely filled periodic arrays of spheres

1991 ◽  
Vol 432 (1885) ◽  
pp. 153-170 ◽  
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Effective Thermal Conductivity ◽  
Particle Diameter ◽  
Spherical Particles ◽  
Dispersed Phase ◽  
Periodic Arrays ◽  
Lattice Size ◽  
Wide Range

We consider the problem of determining the effective thermal conductivity k ' of a composite that consists of spherical particles of thermal conductivity αk arranged on the lattice of a periodic array and surrounded by a matrix of conductivity k when a fraction f of the lattice sites is unoccupied by the particles. This may be regarded as a model of a composite medium in which the dispersed phase consists of relatively large aggregates. A method is developed to account for the long range multiparticle interactions and to determine k ' powers of a , where a is the ratio of the particle diameter to the lattice size. By using this method we determine k ' correct to O ( a 14 ) for all values of f and α . We also determine the ratio of effective conductivities k ' / k * , where k * is the conductivity at f = 0, for the case of when the particles are highly conducting ( α ⪢1) and are nearly touching their neighbours ( a → 1) via Monte-Carlo simulations including up to 3 x 10 4 particles. We then combine the two results to obtain estimates of k ' that are expected to be accurate for a wide range of α , a , and f .

scholarly journals A Computational Survey of Semiconductors for Power Electronics

2019 ◽  
Author(s):  
Prashun Gorai ◽  
Robert McKinney ◽  
Nancy Haegel ◽  
Andriy Zakutayev ◽  
Vladan Stevanovic
Keyword(s):  
Thermal Conductivity ◽  
Power Electronics ◽  
Figure Of Merit ◽  
Large Scale ◽  
Lattice Thermal Conductivity ◽  
Consumer Products ◽  
Breakdown Field ◽  
Experimental Investigations ◽  
Wide Range ◽  
Screening Parameter

Power electronics (PE) are used to control and convert electrical energy in a wide range of applications from consumer products to large-scale industrial equipment. While Si-based power devices account for the vast majority of the market, wide band gap semiconductors such as SiC, GaN, and Ga2O3 are starting to gain ground. However, these emerging materials face challenges due to either non-negligible defect densities, or high synthesis and processing costs, or poor thermal properties. Here, we report on a broad computational survey aimed to identify promising materials for future power electronic devices beyond SiC, GaN, and Ga2O3. We consider 863 oxides, sulfides, nitrides, carbides, silicides, and borides that are reported in the crystallographic database and exhibit finite calculated band gaps. We utilize ab initio methods in conjunction with models for intrinsic carrier mobility, and critical breakdown field to compute the widely used Baliga figure of merit. We also compute the lattice thermal conductivity as a screening parameter. In addition to correctly identifying known PE materials, our survey has revealed a number of promising candidates exhibiting the desirable combination of high figure of merit and high lattice thermal conductivity, which we propose for further experimental investigations.

A High Thermoelectric Performance ZT in p-Type LaSe2 Crystal

2021 ◽  
Vol 871 ◽  
pp. 203-207
Author(s):  
Jian Liu
Keyword(s):  
Thermal Conductivity ◽  
Power Factor ◽  
High Power ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Phonon Transport ◽  
Thermoelectric Performance ◽  
Boltzmann Transport ◽  
High Power Factor ◽  
P Type

In this work, we use first principles DFT calculations, anharmonic phonon scatter theory and Boltzmann transport method, to predict a comprehensive study on the thermoelectric properties as electronic and phonon transport of layered LaSe2 crystal. The flat-and-dispersive type band structure of LaSe2 crystal offers a high power factor. In the other hand, low lattice thermal conductivity is revealed in LaSe2 semiconductor, combined with its high power factor, the LaSe2 crystal is considered a promising thermoelectric material. It is demonstrated that p-type LaSe2 could be optimized to exhibit outstanding thermoelectric performance with a maximum ZT value of 1.41 at 1100K. Explored by density functional theory calculations, the high ZT value is due to its high Seebeck coefficient S, high electrical conductivity, and low lattice thermal conductivity .

scholarly journals Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Lina Yang ◽  
Austin J. Minnich
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo ◽  
Ab Initio ◽  
Grain Boundaries ◽  
Thermal Transport ◽  
Phonon Scattering ◽  
Phonon Dispersion ◽  
Computational Study ◽  
Phonon Transport ◽  
Nanocrystalline Si

Abstract Nanocrystalline thermoelectric materials based on Si have long been of interest because Si is earth-abundant, inexpensive, and non-toxic. However, a poor understanding of phonon grain boundary scattering and its effect on thermal conductivity has impeded efforts to improve the thermoelectric figure of merit. Here, we report an ab-initio based computational study of thermal transport in nanocrystalline Si-based materials using a variance-reduced Monte Carlo method with the full phonon dispersion and intrinsic lifetimes from first-principles as input. By fitting the transmission profile of grain boundaries, we obtain excellent agreement with experimental thermal conductivity of nanocrystalline Si [Wang et al. Nano Letters 11, 2206 (2011)]. Based on these calculations, we examine phonon transport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates. Our calculations show that low energy phonons still transport substantial amounts of heat in these materials, despite scattering by electron-phonon interactions, due to the high transmission of phonons at grain boundaries, and thus improvements in ZT are still possible by disrupting these modes. This work demonstrates the important insights into phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanostructured materials.

scholarly journals Monte Carlo simulations of phonon transport in Si nanowires with constrictions

2015 ◽  
Vol 86 ◽  
pp. 648-655 ◽  
Author(s):  
V. Jean ◽  
S. Fumeron ◽  
K. Termentzidis ◽  
X. Zianni ◽  
D. Lacroix
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Phonon Transport ◽  
Si Nanowires
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