Thermal Transport Research Articles

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu5S3.

We thoroughly investigated the anharmonic lattice dynamics and microscopic mechanisms of the thermal and electronic transport characteristics in orthorhombic o-CsCu5S3 at the atomic level. Taking into account the phonon energy shifts and the wave-like tunneling phonon channel, we predict an ultralow κL of 0.42 w/mK at 300 K with an extremely weak temperature dependence following ∼T-0.33. These findings agree well with experimental values along with the parallel to the Bridgman growth direction. The κL in o-CsCu5S3 is suppressed down to the amorphous limit, primarily due to the unconventional Cu-S bonding induced by the p-d hybridization antibonding state coupled with the stochastic oscillation of Cs atoms. The nonstandard temperature dependence of κL can be traced back to the critical or dominant role of wave-like tunneling of phonon contributions in thermal transport. Moreover, the p-d hybridization of Cu(3)-S bonding results in the formation of a valence band with "pudding-mold" and high-degeneracy valleys, ensuring highly efficient electron transport characteristics. By properly adjusting the carrier concentration, excellent thermoelectric performance is achieved with a maximum thermoelectric conversion efficiency of 18.4% observed at 800 K in p-type o-CsCu5S3. Our work not only elucidates the anomalous electronic and thermal transport behavior in the copper-based chalcogenide o-CsCu5S3 but also provides insights for manipulating its thermal and electronic properties for potential thermoelectric applications.

Predicting thermal transport properties in phononic crystals via machine learning

Although anisotropic phononic crystals (PnCs) could be utilized to control the phonon dispersions and thermal transports, rapidly discovering their properties presents a significant challenge due to the enormous consumption of traditional computational methods. In this study, we have developed machine learning techniques to forecast the thermal conductance of anisotropic PnCs (GPnC and GPnC/Gmem) based on the elastic constants, taking conventional inorganic and halide perovskites as examples for their thermoelectric applications. Our findings suggest that predicting GPnC/Gmem is more challenging than predicting GPnC attribute to the complex influence factors and spatial distribution patterns of the former. The GPnC and GPnC/Gmem of the weakest thermal anisotropic materials—all hexagonals are invariants in the (0 0 1) plane, because the velocities in this plane are direction-independent. The GPnC and GPnC/Gmem of the strongest thermal anisotropic material FAPbI3 reaches the minimum and maximum values in [1 1 0] and [1 0 0] directions, respectively. Ultimately, our machine learning models can map the hidden complex nonlinear relationships between target thermal properties and mechanical features to provide valuable insight for accurate and efficient prediction and analysis of the thermal behaviors of PnCs at a mesoscopic level under low temperatures.

Strain-tunable elastic, electronic, and thermal transport properties of two-dimensional CaI2 monolayer: A first-principles study

Despite the increasing attention on two-dimensional (2D) metal iodides in recent years for their appropriate bandgaps and exceptional optical properties, there is limited understanding of their intriguing thermal transport properties. Here, the strain-tunable mechanic, electronic, and transport properties of the monolayer CaI2 are calculated in detail by combining first-principles calculations with Boltzmann transport theory. We have checked its thermal, dynamic, and mechanical stability by computing ab-initio molecular dynamics, phonon spectra and elastic constants, respectively. The calculation results from the PBE-GGA and HSE06 methods indicate that the monolayer CaI2 is an indirect semiconductor, with band gaps of 3.92 eV and 5.12 eV, respectively. Additionally, the effective masses and Fermi velocities for both holes and electrons are also obtained, which indicates that the monolayer CaI2 owns the excellent electronic transport property. These mechanical constants and electronic parameters are also highly sensitive to the external strain. The calculated real lattice thermal conductivity of the monolayer CaI2 at 300 K is about 1.01 W/mK, which is rather low among 2D materials, implying its potential application in heat insulation materials or thermal insulation material. With the biaxial tensile strain increasing, its lattice thermal conductivity would further decrease. The difference in lattice thermal conductivities between 0 % and 2 % strain, as well as between 4 % and 6 % strain, is much smaller than that between 2 % and 4 % strains. Subsequently, the group velocities, phonon scattering rates, and cumulative lattice thermal conductivities of the monolayer CaI2 are discussed under the different strains.

Investigating the Thermal Conductance of the Cu/Si Interface Using the Molecular Dynamics Method

Investigating thermal transport at the Cu/Si interface holds significant importance, as understanding interface thermal conductance is crucial for enhancing materials interface thermal management, designing thermal interface materials, and improving the performance of thermoelectric devices. In this study, we conducted molecular dynamics simulations in conjunction with the Green–Kubo relation to calculate the thermal conductance of the Cu/Si interface. We successfully obtained Cu/Si interface potentials using the lattice inversion method. Our findings revealed that the thermal conductance of the Cu/Si interface is notably influenced by the interface structure. Specifically, the thermal conductance of the Cu(001)/Si(001) interface and the Cu(111)/Si(111) interface are similar, and both are higher than that of the Cu(110)/Si(110) interface. Furthermore, through first-principles calculations of the adhesion energy, we discovered that interface binding strength plays a critical role in determining interface thermal transport properties, and the influence of pressure was also discussed. This study contributes not only to the understanding of the thermal transport mechanisms at the Cu/Si interface but also provides important insights for designing novel interface materials.

Unified deep learning network for enhanced accuracy in predicting thermal conductivity of bilayer graphene, hexagonal boron nitride, and their heterostructures

In this research, we utilized density functional theory (DFT) computations to perform ab initio molecular dynamics simulations and static calculations on graphene, hexagonal boron nitride, and their heterostructures, subjecting them to strains, perturbations, twist angles, and defects. The gathered energy, force, and virial information informed the creation of a training set comprising 1253 structures. Employing the Neural Evolutionary Potential framework integrated into Graphics Processing Units Molecular Dynamics, we fitted a machine learning potential (MLP) that closely mirrored the DFT potential energy surface. Rigorous validation of lattice constants and phonon dispersion relations confirmed the precision and dependability of the MLP, establishing a solid foundation for subsequent thermal transport investigations. A further analysis of the impact of twist angles uncovered a significant reduction in thermal conductivity, particularly notable in heterostructures with a decline exceeding 35%. The reduction in thermal conductivity primarily stems from the twist angle-induced softening of phonon modes and the accompanying increase in phonon scattering rates, which intensifies anharmonic interactions among phonons. Our study underscores the efficacy of the MLP in delineating the thermal transport attributes of two-dimensional materials and their heterostructures, while also elucidating the micro-mechanisms behind the influence of the twist angle on thermal conductivity, offering fresh perspectives for the design of advanced thermal management materials.

Thermal and Energy Transport Prediction in Non-Newtonian Biomagnetic Hybrid Nanofluids using Gaussian Process Regression

Thermal and Energy Transport Prediction in Non-Newtonian Biomagnetic Hybrid Nanofluids using Gaussian Process Regression

Synergistic role of Sn-doping on the thermal and electrical properties of sinnerite Cu6As4S9

Sinnerite Cu6As4S9 has been identified as a promising material for optoelectronic applications, with potential for other energy-related applications; however, knowledge of the electrical and thermal properties as well as the mechanisms underlying transport in sinnerite is lacking. We present an investigation of the synthesis, structural, thermal and electrical transport properties of stoichiometric and Sn-doped Cu6As4S9. Sinnerite has a triclinic lattice structure, with highly distorted local atomic coordination environments that, in part, results in its complex structure and bonding. Our results and analyses indicate As 4s2 lone pair-induced distortions and strong lattice anharmonicity that leads to a relatively short phonon mean free path, resulting in intrinsically very low thermal conductivity. The electrical resistivity for both compositions, Cu6As4-xSnxS9 (x = 0, 0.2), are relatively high and varies little with temperature, typical of degenerate semiconductors. An increase in mobility and electrical conductivity was obtained by Sn doping in Cu6As3.8Sn0.2S9. This work demonstrates an effective route to synthesize bulk sinnerite as well as advances the knowledge of the properties of sinnerite, as this and other ternary chalcogenides continue to be of interest for potential technologically significant applications.

Nonlinearity effects on thermal transport properties of a mass-spring chain

Abstract Using Green's function technique, we present a self-consistent formalism to study the phonon transport properties
of an extended nonlinear mass-spring chain. We calculate the phonon transmission coefficient, thermal conductivity,
and specific heat for some chains with different configurations of masses feeling the nonlinearity potential.
The numerical results show that in a critical value of the nonlinearity coefficient, a sharp decrease in thermal
conductivity will be observed. The same scenario happens in a critical temperature
proportional to the inverse of the nonlinearity coefficient for the specific heat.
Indeed, thermal conductor-insulator transition can occur in the system depending on the strength and distribution of nonlinearity.
The model can aid our understanding of the effect of lattice nonlinearity on thermal
properties of one-dimensional materials to design the thermal switches.

Numerical scrutinization of heat transfer subject to physical quantities through bioconvective nanofluid flow via stretching permeable surfaces

Background: The mechanics of heat and mass transfer via nanofluid flow across many media are currently being discussed. “Nanofluids” are fluids that include highly heat-conductive nanoparticles, and they are essential for resolving engineering problems. Under the effects of activation energy, thermal radiation, and motile microorganisms, the process of heat and mass transfer through steady nanofluid flow crosses over stretched surfaces in this scenario.Methodology: For mathematical evaluation, the system of partial differential equations (PDEs) is used to describe this physical framework. By introducing suitable similarity variables with a set of boundary conditions, this mathematical system of PDEs has become a system of ordinary differential equations (ODEs). To obtain numerical results, the MATLAB built-in program “bvp4c” is used to solve the system of first-order equations.Results: In the findings and discussion section, the resulting outcomes are thoroughly examined and visually shown. The flow rate in these systems increases due to the erratic movement of microorganisms. The graphical representation shows the impacts of involving physical factors on the microorganism, thermal, concentration, and momentum profiles. Variations/changes in these profiles can be observed by adjusting the parametric values, as depicted in the graphs. Consequently, thermal transport is boosted by 25%. Additionally, the skin friction, Nusselt, Sherwood, and microbe density numbers are determined numerically. The findings demonstrate that increasing the magnetic field parameter causes the velocity profile to decrease, increasing the radiation parameter leads to an increase in temperature description, and increasing the Lewis number causes the microorganism profile’s transport rate to decrease.

Impact of four-phonon scattering on thermal transport in carbon nanotubes

Impact of four-phonon scattering on thermal transport in carbon nanotubes

Robust Thermal Transport across the Surface-Active Bonding SiC-on-SiC.

Surface-active bonding (SAB) is a promising technique for semiconductors directly bonding. However, the interlayer of the bonding interface and the reduced layer thickness may affect thermal transport. In this study, the temperature-dependent cross-plane thermal conductivity of 4H-SiC thin films and the effective thermal boundary resistance (TBReff) of the bonding SiC-on-SiC are measured by the multiple-probe wavelength nanosecond transient thermoreflectance (MW-TTR). The measured temperature-dependent cross-plane thermal conductivity of the 4H-SiC thin film exhibits good quantitative agreement with calculation by density functional theory (DFT) including higher-order four-phonon (4ph) scattering, especially at high temperatures (>400 K). The theoretical calculations indicate the non-negligible importance of 4ph scattering in 4H-SiC high-temperature applications, due to the significantly increasing 4ph scattering rate at increasing temperature and strong temperature dependence of 4ph scattering. The measured nonzero but small TBReff (2.33 + 0.43/-1.15 m2 K/GW) at the SiC-SiC interface is analyzed with molecular dynamics (MD) simulation, indicating that a strong bonding interface with an extremely thin interlayer is formed by the SAB process. Two-dimensional finite element simulations of the experimental equivalent structures are further investigated, and the significant effects (at least 19 °C) of TBReff on the maximum temperature (Tmax) are confirmed. This study provides insight into the fundamental phonon transport and interface thermal transport mechanism in SAB SiC-on-SiC and paves the way for improved 4H-SiC efficient device manufacturing and thermal management.

Experimental investigations of quasi-coherent micro-instabilities in J-TEXT Ohmic plasmas

Abstract The quasi-coherent micro-instabilities is one of the key topics of magnetic confinement fusion. This work focus on the quasi-coherent spectra of ion temperature gradient (ITG) and trapped electron mode (TEM) instabilities using newly developed far-forward collective scattering measurements within Ohmical plasmas in the J-TEXT tokamak. The ITG mode is characterized by frequencies ranging from 30 to 100 kHz and wavenumbers (kθρs) less than 0.3. Beyond a critical plasma density threshold, the ITG mode undergoes a bifurcation, which is marked by a reduction in frequency and an enhancement in amplitude. Concurrently, enhancements in ion energy loss and degradation in confinement are observed. This groundbreaking discovery represents the first instance of direct experimental evidence that establishes a clear link between ITG instability and ion thermal transport.

Thermal transport in thermoelectric materials of SnSSe and SnS[formula omitted]: A non-equilibrium Monte-Carlo simulation of Boltzmann transport equation

In the present work, thermal transport and the energy conversation in two thermoelectrically efficient candidates of Janus SnSSe and SnS2 are investigated within the non-equilibrium Monte Carlo simulation of the phonon Boltzmann equation. The phonon analysis has been performed to determine the contributed phonon in heat transport. The results present that the dominant participating phonons are the ones from the longitudinal acoustic (LA) branch while the least belongs to the transverse acoustic (TA) modes. Both materials reached the very high maximum temperature in response to the implied wasted heat. This is attributed to the low presence of the critical TA phonons which are on one hand fast enough to leave the hotspot but on the other hand have frequencies commensurable to ZA phonons’ frequency. Also, the temperature profile achieved during the heating and cooling of the materials is studied. It is obtained that the heat propagation through the SnS2 is, at first, swifter, which results in a temperature gradient through the whole material which is less than that of the SnSSe. As the time passes, the heat transfer that is directly related to the material thermal conductivity, slows down. So, the behavior of the SnS2 and SnSSe, in case of the heat propagation status, becomes similar. Moreover, the behavior of the thermoelectric figure of merit (zT), the efficiency (η), and the generated voltage have been figured out. It is stated that the higher zT and η do not guarantee a larger generated Seebeck voltage. This is true, while the generated Seebeck voltage is related to the temperature difference between the heated and the cold junction. Accordingly, how far the temperature of matter rises in response to the implied wasted heat is directly related to the obtained voltage. Mainly, it is presented that the maximum temperature that a material achieves, alongside the temperature gradient and the material property Seebeck coefficient, are essential in introducing thermoelectrically efficient materials with reasonable thermal to electrical energy conversion, useful for thermal engineering.

Extraordinary thermal conductivity for carbon nanotube encapsulated linear carbon chain

Carbyne is a sp1 linear carbon chain (LCC) with characteristics of strong chemical reactivity and extreme instability under environmental conditions, which has become an obstacle to the application of LCC with high thermal and electrical conductivity. Utilizing CNT as a container to store LCC is one of the most feasible ways to realize LCC applications. However, current research of LCC encapsulated in CNT (LCC@CNT) focuses on its preparation and lacks of in-depth exploration of the intrinsic heat transfer mechanism. This paper reports the high axis thermal conductivity of LCC@CNT, explore the thermal transport enhancement degree of LCC@CNT under a wide temperature range and multiple diameters, and analyzed the underling mechanism through crucial thermal parameters and phonon theory. When LCC is loaded in CNT, the axial thermal conductivity of CNT is further increased by 15 %. Moreover, LCC@CNT shows the lower sensitivity diameter than pristine CNT. This work is expected to provide data support for the application of LCC, the lower production standard of CNT, and also attempt the higher efficient one-dimensional thermal energy transfer micro devices.

High‐Performance Bi2Te3‐Based Thermoelectrics Enabled by ≈1 nm Metal Chalcogenide Clusters with Size‐Dependent Electron and Phonon Structures

AbstractThe untapped potential of sub‐nanometric materials (SNMs) in constructing high‐performance thermoelectrics (TE) presents a promising yet unexplored avenue. This study investigates the utilization of supertetrahedral CdS clusters, representing SNMs, in conjunction with state‐of‐the‐art Bi2Te3‐based systems. The CdS cluster with size‐dependent electronic structure enables selective interface scattering of carriers, while its 1 nm size and size‐dependent phonon density of states (DOS) contribute to significant interfacial thermal resistance. Furthermore, interfacial dislocations and significant grain refinement induced by the incorporation of the CdS cluster boost the mechanical properties. Consequently, a remarkable peak figure of merit (ZT) value of 1.47 at 350 K and a record‐high Vickers hardness of 1.08 GPa is achieved in the Bi0.5Sb1.5Te3/0.1 wt% CdS cluster composite. The robust TE module achieves an excellent conversion efficiency of about 6.1% under a ΔT of 241 K. This work opens up exciting possibilities for utilizing 1 nm clusters in thermoelectrics and even inspires other fields involving size‐dependent electrical and thermal transport behaviors.

Low experimental thermal conductivity of zirconium metal-organic framework UiO-66

Using laser flash analysis, the low thermal conductivity of the pressed Zirconium metal-organic framework (UiO-66) powder pellet was obtained. As a result, the density ρ, thermal diffusivity α, specific heat capacity cP, and low thermal conductivity κexp of the pressed UiO-66 powder pellet at 300 K are observed to be 1.258 g/cm3, 0.001 59 cm2/s, 0.7765 J/g K, and 0.156 W/m K, respectively. Due to the presence of the 12-coordinated nodes with six transfer pathways, the thermal transport of the UiO-66 particles is preferred through linkers to metal sites. The low thermal conductivity follows the trend of vacuum < argon (Ar) < air < helium (He) since the entrapped gas molecules provide additional heat transfer channels inside the particles and between the particles. The low thermal conductivity along with a weak temperature-dependent thermal conductivity are elucidated in terms of boundary scattering.

Pushing thermal conductivity to its lower limit in crystals with simple structures

Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature. To understand this anomaly, we perform in-depth theoretical studies based on ab initio molecular dynamics simulations and anharmonic lattice dynamics. We find that the unique atomic arrangement and weak chemical bonding provide a permissive environment for strong oscillations of Ag atoms, leading to a considerable rattling behaviour and giant lattice anharmonicity. This feature is also verified by the experimental probability density function refinement of single-crystal diffraction. The particularly strong anharmonicity breaks down the conventional phonon gas model, giving rise to non-negligible wavelike phonon behaviours in AgTlI2 at 300 K. Intriguingly, unlike many strongly anharmonic materials where a small propagative thermal conductivity is often accompanied by a large diffusive thermal conductivity, we find an unusual coexistence of ultralow propagative and diffusive thermal conductivities in AgTlI2 based on the thermal transport unified theory. This study underscores the potential of simple crystal structures in achieving low thermal conductivity and encourages further experimental research to enrich the family of materials with ultralow thermal conductivity.

Thermophysical dynamics of magnetohydrodynamic electroosmotic two phase mixed convective flow in vertical annulus: neuro computation

ABSTRACT The thermophysical dynamics of electro – magnetohydrodynamic mixed convective electrically conducting fluid flow in the vertical cylindrical annulus are explored with electric and magnetic fields. The flow and heat transfer properties are explicitly examined in viscous fluid and electroosmotic flow regions. The coupling between an external pressure gradient, electroosmosis, and an extended electromagnetic field can control fluid flow and heat transfer. The governing equations associated with the physical phenomenon are addressed with the Galerkin finite element method. Eloquently, the analysis revealed that, in the absence of a lateral electric field, the flow velocity decelerates as the Hartmann number increases, which in turn ultimately, causes the Nusselt number to rise. Since a lateral electric field is involved, the flow field, temperature field, and Nusselt number profiles are presented in two regions. The artificial neural network model discusses the thermal transport phenomenon in both regions. The artificial neural network models regression, performance plots, weights, and bias are presented. The research outcome can be utilized to design exquisite and efficacious electromagnetic devices, particularly within a particular range of thermal physical properties.

Pseudo-nanostructure and trapped-hole release induce high thermoelectric performance in PbTe.

Thermoelectric materials can realize direct and mutual conversion between electricity and heat. However, developing a strategy to improve high thermoelectric performance is challenging because of strongly entangled electrical and thermal transport properties. We demonstrate a case in which both pseudo-nanostructures of vacancy clusters and dynamic charge-carrier regulation of trapped-hole release have been achieved in p-type lead telluride-based materials, enabling the simultaneous regulations of phonon and charge carrier transports. We realized a peak zT value up to 2.8 at 850 kelvin and an average zT value of 1.65 at 300 to 850 kelvin. We also achieved an energy conversion efficiency of ~15.5% at a temperature difference of 554 kelvin in a segmented module. Our demonstration shows promise for mid-temperature thermoelectrics across a range of different applications.

Topological Phonons and Thermoelectric Conversion in Crystalline Materials

AbstractTopological phononics, a fascinating frontier in condensed matter physics, holds great promise for advancing energy‐related applications. Topologically nontrivial phonons typically possess gapless edge or surface states. These exotic states of lattice vibrations, characterized by their nontrivial topology, offer unique opportunities for manipulating and harnessing energy transport. The exploration of topological phonons opens new avenues in understanding and controlling thermal transport properties, with potential applications in fields such as thermoelectric materials, phononic devices, and waste heat recovery. Here, an overview of concepts such as Berry curvature and topological invariants, along with the applications of phonon tight‐binding method and nonequilibrium Green's function method in the field of topological phononics is provided. This review encompasses the latest research progress of various topological phonon states within crystalline materials, including topological optical phonons, topological acoustical phonons, and higher‐order topological phonons. Furthermore, the study delves into the prospective applications of topological phonons in the realm of thermoelectric conversion, focusing on aspects like size effects and symmetry engineering.