scholarly journals Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

2018 ◽  
Author(s):  
Robert McKinney ◽  
Prashun Gorai ◽  
Eric S. Toberer ◽  
Vladan Stevanovic
Keyword(s):  
Thermal Conductivity ◽  
Speed Of Sound ◽  
Thermal Transport ◽  
Large Scale ◽  
Lattice Thermal Conductivity ◽  
Layered Materials ◽  
Layered Structures ◽  
Polycrystalline Materials ◽  
Anisotropic Lattice ◽  
Average Factor

<div> <div> <div> <p>Thermal conductivity plays a crucial role in many applications; use of single-crystal and textured polycrystalline materials in such applications necessitate understanding the anisotropy in thermal transport. Measurement of anisotropic lattice thermal conductivity is quite challenging. To address this need through computations, we build upon our previously developed isotropic model for <i>k<sub>L</sub></i> and incorporate the directional (angular) dependence by using the elastic tensor obtained from <i>ab initio</i> calculations and the Christoffel equations for speed of sound. With the anisotropic speed of sound and intrinsic material properties as input parameters, we can predict the direction-dependent <i>k<sub>L</sub></i>. We validate this new model by comparing with experimental data from the literature – predicted <i>k<sub>L</sub></i> is within an average factor difference of 1.8 of experimental measurements, spanning 5 orders of magnitude in <i>k<sub>L</sub></i>. To demonstrate the utility and computational-tractability of this model, we calculate <i>k<sub>L </sub></i>of ~2200 layered materials that are expected to exhibit anisotropic thermal transport. We consider both van der Waals and ionic layered structures with binary and ternary chemistries and analyze the anisotropy in their <i>k<sub>L</sub></i>. The large-scale study has revealed many layered structures with interesting anisotropy in <i>k<sub>L</sub></i>.</p> </div> </div> </div>

scholarly journals Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

2018 ◽  
Author(s):  
Robert McKinney ◽  
Prashun Gorai ◽  
Eric S. Toberer ◽  
Vladan Stevanovic
Keyword(s):  
Thermal Conductivity ◽  
Speed Of Sound ◽  
Thermal Transport ◽  
Large Scale ◽  
Lattice Thermal Conductivity ◽  
Layered Materials ◽  
Layered Structures ◽  
Polycrystalline Materials ◽  
Anisotropic Lattice ◽  
Average Factor

<div> <div> <div> <p>Thermal conductivity plays a crucial role in many applications; use of single-crystal and textured polycrystalline materials in such applications necessitate understanding the anisotropy in thermal transport. Measurement of anisotropic lattice thermal conductivity is quite challenging. To address this need through computations, we build upon our previously developed isotropic model for <i>k<sub>L</sub></i> and incorporate the directional (angular) dependence by using the elastic tensor obtained from <i>ab initio</i> calculations and the Christoffel equations for speed of sound. With the anisotropic speed of sound and intrinsic material properties as input parameters, we can predict the direction-dependent <i>k<sub>L</sub></i>. We validate this new model by comparing with experimental data from the literature – predicted <i>k<sub>L</sub></i> is within an average factor difference of 1.8 of experimental measurements, spanning 5 orders of magnitude in <i>k<sub>L</sub></i>. To demonstrate the utility and computational-tractability of this model, we calculate <i>k<sub>L </sub></i>of ~2200 layered materials that are expected to exhibit anisotropic thermal transport. We consider both van der Waals and ionic layered structures with binary and ternary chemistries and analyze the anisotropy in their <i>k<sub>L</sub></i>. The large-scale study has revealed many layered structures with interesting anisotropy in <i>k<sub>L</sub></i>.</p> </div> </div> </div>

Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

2019 ◽  
Vol 31 (6) ◽  
pp. 2048-2057 ◽  
Author(s):  
Robert McKinney ◽  
Prashun Gorai ◽  
Eric S. Toberer ◽  
Vladan Stevanovic̀
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Layered Materials ◽  
Rapid Prediction ◽  
Anisotropic Lattice

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.

Thermal Transport in Nanocrystalline Materials

2005 ◽  
Author(s):  
Zhanrong Zhong ◽  
Xinwei Wang
Keyword(s):  
Thermal Conductivity ◽  
Specific Heat ◽  
Thermal Transport ◽  
Nanocrystalline Materials ◽  
Large Scale ◽  
Md Simulation ◽  
Fundamental Physics ◽  
Grain Sizes ◽  
Simulation Results ◽  
Thermal Phenomena

In this work, thermal transport in nanocrystalline materials is studied using large-scale equilibrium molecular dynamics (MD) simulation. Nanocrystalline materials with different grain sizes are studied to explore how and to what extent the size of nanograins affects the thermal conductivity and specific heat. Substantial thermal conductivity reduction is observed and the reduction is stronger for nanocrystalline materials with smaller grains. On the other hand, the specific heat of nanocrystalline materials shows little change with the grain size. The simulation results are compared with the thermal transport in individual nanograins based on MD simulation. Further discussions are provided to explain the fundamental physics behind the observed thermal phenomena in this work.

Thermal transport properties of monolayer MoSe2 with defects

2020 ◽  
Vol 22 (10) ◽  
pp. 5832-5838 ◽  
Author(s):  
Jiang-Jiang Ma ◽  
Jing-Jing Zheng ◽  
Wei-Dong Li ◽  
Dong-Hong Wang ◽  
Bao-Tian Wang
Keyword(s):  
Thermal Conductivity ◽  
Transport Properties ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Thermal Transport Properties

The defects in monolayer MoSe2 have a significant effect on its lattice thermal conductivity.

scholarly journals Reduction of Lattice Thermal Conductivity in PbTe Induced by Artificially Generated Pores

2015 ◽  
Vol 2015 ◽  
pp. 1-6 ◽  
Author(s):  
Jae-Yeol Hwang ◽  
Eun Sung Kim ◽  
Syed Waqar Hasan ◽  
Soon-Mok Choi ◽  
Kyu Hyoung Lee ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Pore Structure ◽  
Transport Properties ◽  
Thermoelectric Materials ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Phonon Modes ◽  
Thermal Transport Properties

Highly dense pore structure was generated by simple sequential routes using NaCl and PVA as porogens in conventional PbTe thermoelectric materials, and the effect of pores on thermal transport properties was investigated. Compared with the pristine PbTe, the lattice thermal conductivity values of pore-generated PbTe polycrystalline bulks were significantly reduced due to the enhanced phonon scattering by mismatched phonon modes in the presence of pores (200 nm–2 μm) in the PbTe matrix. We obtained extremely low lattice thermal conductivity (~0.56 W m−1 K−1at 773 K) in pore-embedded PbTe bulk after sonication for the elimination of NaCl residue.

Ultrathin few layer oxychalcogenide BiCuSeO nanosheets

2017 ◽  
Vol 4 (1) ◽  
pp. 84-90 ◽  
Author(s):  
Manisha Samanta ◽  
Satya N. Guin ◽  
Kanishka Biswas
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Chemical Synthesis ◽  
Large Scale ◽  
Lattice Thermal Conductivity ◽  
Soft Chemical Synthesis

Large scale ultrathin (∼3–4 nm thick and ∼1 μm long) few layered (4–5 layers) BiCuSeO nanosheets were synthesised by a facile soft chemical synthesis. BiCuSeO nanosheets exhibit lower lattice thermal conductivity and higher electrical conductivity than that of their bulk counterpart.

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