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A power generator comprising a thermoelectric device (TED) and a phase change material (PCM) allows energy harvesting from ambient temperature variations, which exist ubiquitously; thus, such a device has received considerable attention as an energy harvester that can operate at any location. We developed a model for estimating the characteristics of a power generator in ambient air, whose temperature is forcibly changed between two temperature values, such as when an air conditioner is turned on and off. We calculated the influence of latent heat and thermal conductivity of the PCM on the characteristics of power generators with various thermal resistances between the TED/PCM interface and ambient air. Latent heat and thermal conductivity of the PCM affect the amount of heat energy (Q) transfer between the ambient air and PCM and the energy conversion efficiency (ηE), respectively, where the amount of electric energy is given by Q × ηE. The increase in Q caused by an increase in the latent heat of the PCM was almost independent of the thermal resistance between the TED/PCM interface and air. However, the increase in ηE caused by an increase in the thermal conductivity of the PCM decreased as the thermal resistance between the TED/PCM interface and air increased. These results indicate that the techniques to improve the power generation characteristics by increasing the thermal conductivity of PCM, which have been frequently investigated in recent years, are effective only when the thermal resistance between the TED/PCM interface and ambient air is small. [ABSTRACT FROM AUTHOR]

The time-periodic modulation of a temperature gradient can alter the heat transport properties of a physical system. Oscillating thermal gradients give rise to behaviors such as modified thermal conductivity and controllable time-delayed energy storage that are not present in a system with static temperatures. Here, we examine how the heat transport properties of a molecular lattice model are affected by an oscillating temperature gradient. We use analytical analysis and molecular dynamics simulations to investigate the vibrational heat flow in a molecular lattice system consisting of a chain of particles connected to two heat baths at different temperatures, where the temperature difference between baths is oscillating in time. We derive expressions for heat currents in this system using a stochastic energetics framework and a nonequilibrium Green's function approach that is modified to treat the nonstationary average energy fluxes. We find that emergent energy storage, energy release, and thermal conductance mechanisms induced by the temperature oscillations can be controlled by varying the frequency, waveform, and amplitude of the oscillating gradient. The developed theoretical approach provides a general framework to describe how vibrational heat transmission through a molecular lattice is affected by temperature gradient oscillations. [ABSTRACT FROM AUTHOR]

Gallium nitride (GaN) and aluminum nitride (AlN), as examples of third-generation semiconductors, have attracted significant interest due to their remarkable physical attributes, including a wide bandgap, high breakdown voltage, exceptional chemical stability, and high thermal conductivity. These characteristics render GaN and AlN highly promising for use in power and (opto)-electronic devices. Consequently, there is a growing demand for high-quality GaN and AlN crystals on the centimeter scale. As the dislocation density in these materials decreases, the need for a reliable method of dislocation characterization becomes more pressing. Synchrotron radiation x-ray topography (SR-XRT) has emerged as a superior, nondestructive technique for the precise characterization of crystal defects. This review briefly introduced the principle of XRT, and its application in the analysis of dislocations in GaN and AlN crystals is summarized. By examining the relationship between the SR-XRT image contrast and the Burgers vectors of dislocations, it is possible to categorize wafer dislocations and determine the magnitude and direction of Burgers vectors. Additionally, SR-XRT facilitates the analysis of interactions between dislocations in GaN and AlN crystals. These analyses are instrumental in advancing the development of superior crystals. This review concludes with a discussion of the current challenges faced by SR-XRT and a projection of its future applications in characterizing third-generation semiconductor crystal materials. This review offers significant guidance for the characterization of nitride crystal defects using SR-XRT. [ABSTRACT FROM AUTHOR]

Dimensions and molecular structures play pivotal roles in the principle of heat conduction. The dimensional characteristics of a solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations on heat transfer remains inadequately understood. Here, we perform quasi-one-dimensional non-equilibrium molecular dynamics simulations to calculate the thermal conductivity of water molecules confined in carbon nanotubes. The structure of water molecules is determined depending on the nanotube radius, forming a single-file, a single-layer, and a double-layer structure, corresponding to an increasing radius order. We reveal that the thermal conductivity of liquid water has a sublinear dependency on nanotube length exclusively when water molecules form a single file. A stronger confinement leads to behavioral and structural characteristics closely resembling a one-dimensional nature. Moreover, single-layer-structured water molecules exhibit enhanced thermal conductivity. We elucidate that this is due to the increase in the local water density and the absence of transitions to another layer, which typically occurs in systems with double-layer water structures within relatively large radius nanotubes. [ABSTRACT FROM AUTHOR]

Obtaining accurate lattice thermal conductivity data of LiF under extreme conditions not only provides important reference for performance evaluation, prediction, and control of materials, but also helps to alleviate the significant challenges of precise experimental measurements. The high-temperature phonon properties and lattice thermal conductivity (LTC) of solid LiF were calculated by combining on-the-fly machine learning force fields (MLFFs) with the Green–Kubo method. The introduction of MLFF successfully combines the accuracy of ab initio molecular dynamics with the scalability advantage of classical molecular dynamics. At high temperatures, there is a significant enhancement in the vibrational coupling between the acoustic and optical branches of LiF, as well as resonant effects between Li and F atoms, resulting in strong anharmonicity. Additionally, the main peak of the phonon density of states shows a noticeable redshift compared to the harmonic case. The enhanced coupling of TO and TA modes at high temperature leads to a significant increase in phonon scattering rate. By considering higher-order phonon anharmonicity, the predicted LTC is significantly reduced compared to the results obtained from considering only three-phonon interactions. Along the Hugoniot curve up to 100 GPa (2150 K), the predicted LTC agrees well with the experimental values. These findings demonstrate the crucial role of phonon anharmonicity in promoting phonon scattering. [ABSTRACT FROM AUTHOR]

Designing polymers with high intrinsic thermal conductivity (TC) is critically important for the thermal management of organic electronics and photonics. However, this is a challenging task owing to the diversity of the chemical space and the barriers to advanced synthetic experiments/characterization techniques for polymers. In this Tutorial, the fundamentals and implementation of combining classical molecular dynamics simulation and machine learning (ML) for the development of polymers with high TC are comprehensively introduced. We begin by describing the core components of a universal ML framework, involving polymer data sets, property calculators, feature engineering, and informatics algorithms. Then, the process of constructing interpretable regression algorithms for TC prediction is introduced, aiming to extract the underlying relationships between microstructures and TCs for polymers. We also explore the design of sequence-ordered polymers with high TC using lightweight and mainstream active learning algorithms. Lastly, we conclude by addressing the current limitations and suggesting potential avenues for future research on this topic. [ABSTRACT FROM AUTHOR]

Lead zirconate titanate (PZT) thin films offer advantages in microelectromechanical systems (MEMSs) including large motion, lower drive voltage, and high energy densities. Depending on the application, different substrates are sometimes required. Self-heating occurs in the PZT MEMS due to the energy loss from domain wall motion, which can degrade the device performance and reliability. In this work, the self-heating of PZT thin films on Si and glass and a film released from a substrate were investigated to understand the effect of substrates on the device temperature rise. Nano-particle assisted Raman thermometry was employed to quantify the operational temperature rise of these PZT actuators. The results were validated using a finite element thermal model, where the volumetric heat generation was experimentally determined from the hysteresis loss. While the volumetric heat generation of the PZT films on different substrates was similar, the PZT films on the Si substrate showed a minimal temperature rise due to the effective heat dissipation through the high thermal conductivity substrate. The temperature rise on the released structure is 6.8× higher than that on the glass substrates due to the absence of vertical heat dissipation. The experimental and modeling results show that the thin layer of residual Si remaining after etching plays a crucial role in mitigating the effect of device self-heating. The outcomes of this study suggest that high thermal conductivity passive elastic layers can be used as an effective thermal management solution for PZT-based MEMS actuators. [ABSTRACT FROM AUTHOR]

Using non-equilibrium molecular dynamics simulations, we investigate thermal transport in organic/inorganic Au/molecular nanolayer (MNL) nanolaminate. We examine the tunability of thermal conductivity via interfacial bonding by (i) homogeneous change of bonding strength and heterogeneous change of (ii) bond density and (iii) molecular coverage at the interface. By comparing the thermal conductivity of the nanolaminates with the interfacial thermal conductance of corresponding individual interfaces, we conclude that phenomenologically the thermal conductivity can be predicted from independent interfacial resistors connected in a series model, particularly at higher temperatures. However, interfacial thermal conductance shows a moderate increase with temperature, whereas the thermal conductivity of Au/MNL nanolaminates shows the opposite effect. We elucidate this apparent contradiction via phonon wave packet simulations at individual and multiple interface structures. [ABSTRACT FROM AUTHOR]

Packaging insulation materials with high thermal conductivity and excellent dielectric properties are favorable to meet the high demand and rapid development of third generation power semiconductors. In this study, we propose to improve the thermal conductivity of epoxy resin (EP) by incorporating a three-dimensional boron nitride thermally conductive network. Detailedly, polyurethane foam (PU) was used as a supporter, and boron nitride nanosheets (BNNSs) were loaded onto the PU supporter through chemical bonding (BNNS@PU). After immersing BNNS@PU into the EP resin, EP-based thermally conductive composites were prepared by vacuum-assisted impregnation. Fourier transform infrared spectrometer and scanning electron microscope were used to characterize the chemical bonding and morphological structure of BNNS@PU, respectively. The content of BNNS in BNNS@PU/EP composites was quantitatively analyzed by TGA. The results show that the thermal conductivity of the BNNS@PU/EP composites reaches 0.521 W/m K with an enhancement rate η of 30.89 at an ultra-low BNNS filler content (5.93 wt. %). Additionally, the BNNS@PU/EP composites have excellent dielectric properties with the frequency range from 101 to 106 Hz. This paper provides an interesting idea for developing high thermal conductivity insulating materials used for power semiconductor packaging. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

The binary high-pressure phase diagram of the Ta–Sb system was constructed for the first time in this study, utilizing the evolutionary algorithm USPEX and density functional theory (DFT). Ten pressurized dynamically and mechanically stable or metastable novel phases of Ta–Sb were discovered, including I4/mmm-TaSb2, P4/nmm-TaSb, P-3-Ta2Sb7, I4/mmm-Ta2Sb3, P-4m2-Ta7Sb, Pm-3-Ta7Sb, Pmm2-Ta15Sb, P4/nmm-TaSb3, I4/mmm-Ta3Sb4, and I4/mmm-Ta2Sb5. The compounds P-4m2-Ta7Sb and Pmm2-Ta15Sb exhibit promising characteristics as non-centrosymmetric superconductors (NCSs), with their superconducting critical temperature (TC) being 3.831 and 3.221 K, respectively. The application of pressure tuning is predicted to transform the topological characteristics of P4/nmm-TaSb, causing it to transition from a topological insulator state to a Dirac semimetal state and ultimately reverting back to a topological insulator state. Therefore, the P4/nmm-TaSb compound is considered a promising candidate to investigate topological and superconducting excitations. Moreover, the mechanical and thermal properties of Ta–Sb binary phases were also investigated. The thermal conductivity of I4/mmm-TaSb2, P4/nmm-TaSb, and P4/nmm-TaSb3 all surpasses 20 W m−1 K−1 at 1000 K, showcasing their excellent thermal conductivity properties. The present study addresses the research gap concerning high-pressure structures in the Ta–Sb binary system, thereby offering valuable insights for the design and development of intermetallic compounds within this binary system. [ABSTRACT FROM AUTHOR]

The lattice thermal conductivity stands as a pivotal thermos-physical parameter of high-entropy alloys; nonetheless, achieving precise predictions of the lattice thermal conductivity for high-entropy alloys poses a formidable challenge due to their complex composition and structure. In this study, machine learning models were built to predict the lattice thermal conductivity of AlCoCrNiFe high-entropy alloy based on molecular dynamic simulations. Our model shows high accuracy with R2, mean absolute percentage error, and root mean square error of the test set is 0.91, 0.031, and 1.128 W m−1 k−1, respectively. In addition, a high-entropy alloy with low a lattice thermal conductivity of 2.06 W m−1 k−1 (Al8Cr30Co19Ni20Fe23) and with a high lattice thermal conductivity of 5.29 W m−1 k−1 (Al0.5Cr28.5Co25Ni25.5Fe20.5) was successfully predicted, which shows good agreement with the results from molecular dynamics simulations. The mechanisms of the thermal conductivity divergence are further explained through their phonon density of states and elastic modulus. The established model provides a powerful tool for developing high-entropy alloys with the desired properties. [ABSTRACT FROM AUTHOR]

A novel interfacial resistance-free (IRF) bifunctional camouflage (transparent and invisible) device is proposed in this paper. The thermal and electric conductivities of the shell and background are the same to eliminate the interfacial resistance. The IRF bifunctional camouflage device can operate in thermal–electric fields based on the neutral inclusion method. The distribution of isotherm and equipotential lines are studied quantitatively by the simulations. It is confirmed that the IRF bifunctional camouflage device with arbitrary natural materials can effectively achieve not only the invisible function but also the transparent function in thermal–electric fields. This method provides a window to the realization of bifunctions and the development of multi-physics fields. [ABSTRACT FROM AUTHOR]

MXenes exhibit significant potential in thermoelectric materials owing to their exceptional electrical conductivity; however, their limited number of semiconductors restricts their application. Thus, it is highly desirable to expand the MXene family beyond carbides and nitrides to broaden their applications in thermoelectricity. In this work, we systematically investigate the thermoelectric transport of Ti2OX2 (X = F, Cl) MOene through comprehensively evaluating the electron–phonon coupling (EPC) from first principles. Our findings first emphasize the limitations of the deformation potential theory method and stress the importance of considering EPC. Ti2OF2 (Ti2OCl2) monolayer exhibits exceptional electronic transport, with Seebeck coefficients reaching 1483.87 (1206.22) μV/K and electrical conductivity reaching 9.5 × 105 (7.6 × 105) Ω−1 m−1 at room temperature for its N-type counterpart. Additionally, the presence of degenerate multiple valleys and peaks significantly enhances their electronic transport. For phonon transport, EPC results in a significant reduction in lattice thermal conductivity (kL) [e.g., at 300 K with 1.44 × 1015 (1.68 × 1015) cm−2 of hole, the reduction is 86.3% (73.3%) for Ti2OF2 (Ti2OCl2)]. Additionally, their kL demonstrates a strong correlation with the density of states at corresponding Fermi levels. Moreover, the kL and total thermal conductivity of P-type Ti2OF2 show T-independence, making it suitable for applications in aviation and thermal insulation materials. Finally, N-type Ti2OF2 and Ti2OCl2 demonstrate superior zT values of 0.63 and 0.9 at 900 K, respectively. This study provides in-depth insights into the superior thermoelectric properties of Ti2OX2 (X = F, Cl) MOene with considering EPC, providing a novel platform for the next-generation thermoelectric field. [ABSTRACT FROM AUTHOR]

Owing to the unique asymmetric geometry, Janus monolayer compounds exhibit various exotic thermal properties and have promising applications in thermal management. In this study, we combine machine learning potentials and the phonon Boltzmann transport equation to perform a comparative study of the thermal transport properties in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers. Our findings unveil a thermal conductivity (κ p) ranking as SeBAlS > TeBAlO > SBAlSe, contradicting the conventional expectation that a higher κ p is typically observed when the average atomic mass is smaller. At room temperature, the κ p of SeBAlS is 174 Wm−1 K−1, which is 4.8 times that of SBAlSe when considering three-phonon scattering processes. Moreover, the consideration of four-phonon scatterings does not alter such ranking. The anomalous κ p phenomenon was explained through a detailed analysis of the phonon–phonon scattering mechanism, phonon bandgap, phonon anharmonicity, and chemical bond strength. This study highlights the intricate relationship between atomic mass, bonding characteristics, and thermal properties, offering insights for designing Janus materials with tailored thermal conductivity. [ABSTRACT FROM AUTHOR]

Hafnia (HfO2) is a potential candidate for the high-k gate dielectrics in next-generation high-power electronics. Its thermal transport properties, which determine the performance of these related high-power electronics, are critical while rarely investigated. Here, the thermal transport properties of HfO2 in a wide temperature range of 300–2000 K with a phase transition between monoclinic and tetragonal phases at ∼1765 K, are systematically studied based on the temperature-dependent effective potential landscapes with both propagating and coherence thermal transport considered. It is found that the cage-like structure of monoclinic HfO2 results in the avoid crossing in the phonon band structures, which increases the three-phonon scattering largely. Some phonon modes with significant scattering matrix can have relatively larger 3ph and 4ph scattering rates in tetragonal HfO2. Consequently, the thermal conductivity of HfO2 is only 11.95–1.72 W/mK at 300–2000 K. Our results further show that propagating phonon channels dominate the thermal transport in HfO2 and contribute at least 70% to the total thermal conductivity. The rest of the thermal conductivity of HfO2 results from the coherence thermal transport channels, which is caused by the overlap of phonons. Four-phonon scatterings are found to be significant for the thermal transport in tetragonal HfO2, which can result in a thermal conductivity reduction of ∼50%. Our results here advance the understanding of the thermal transport in HfO2, which may benefit the performance optimization of HfO2-related electronics. [ABSTRACT FROM AUTHOR]

Polymers, known for their lightweight, high strength, and ease of processing, serve as a key component in engineering materials. Polymers with high thermal conductivity (TC) present enormous potential applications in thermal management for high-performance electronic devices. However, the discovery of thermally conductive polymers is still in a time-consuming and labor-intensive trial-and-error process, which undoubtedly hinders the progress in related applications. Fortunately, machine learning (ML) enables to overcome this obstacle by building precise models to predict the TC of polymers through learning from a large volume of data and it can quickly identify polymers with high TC and provide significant insights to guide further design and innovation. In this mini review, we briefly describe the general process of using ML to predict polymers with high TC and then give guidance for the selection and utilization of three important components: database, descriptor, and algorithm. Furthermore, we summarize the predicted thermally conductive single polymer chains, amorphous polymers, and metal-organic frameworks via ML and identify the key factors that lead to high TC. Finally, we touch on the challenges faced when utilizing ML to predict the TC of polymer and provide a foresight into future research endeavors. [ABSTRACT FROM AUTHOR]

The glassy state of zeolitic imidazolate frameworks (ZIFs) has shown great potential for energy-related applications, including solid electrolytes. However, their thermal conductivity (κ), an essential parameter influencing thermal dissipation, remains largely unexplored. In this work, using a combination of experiments, atomistic simulations, and lattice dynamics calculations, we investigate κ and the underlying heat conduction mechanism in ZIF glasses with varying ratios of imidazolate (Im) to benzimidazolate (bIm) linkers. The substitution of bIm for Im tunes the node–linker couplings but exhibits only a minor impact on the average diffusivity of low-frequency lattice modes. On the other hand, the linker substitution induces significant volume expansion, which, in turn, suppresses the contributions from lattice vibrations to κ, leading to decreased total heat conduction. Furthermore, spatial localization of internal high-frequency linker vibrations is promoted upon substitution, reducing their mode diffusivities. This is ascribed to structural deformations of the bIm units in the glasses. Our work unveils the detailed influences of linker substitution on the dual heat conduction characteristics of ZIF glasses and guides the κ regulation of related hybrid materials in practical applications. [ABSTRACT FROM AUTHOR]

Despite more than seven decades of active research and development in thermoelectricity, the accurate measurement of the thermoelectric (TE) properties of bulk materials has remained a challenge, mainly because of the strong interrelation between thermal and electrical phenomena. This work highlights practical advancements in methods and instrumentation dedicated to the simultaneous measurements of TE properties such as the Seebeck coefficient (S), the thermal (κ), and electrical (σ) conductivities and the dimensionless TE figure of merit ZT = S2σT/κ. The accuracy of a Harman based approach, as implemented by the ZT-Scanner (TEMTE Inc.), applicable to the simultaneous measurement of the above TE properties, has been made possible by a self-contained calibration procedure, which is based on the availability of two samples of the same homogeneous material having different shape factors. It is of practical importance that this approach provides a simple procedure to obtain the calibration for the figure of merit ZT and the thermal conductivity in the temperature interval from 300 to 720 K. In addition, we show that a simplified Harman setup with no thermocouples attached to the sample can also be used for self-contained calibrated ZT measurements. It is concluded that the implemented steady-state approach decreases the relative error down to 1%–2% for ZT measurements and can be recommended for most applications not involving dynamical behavior. In particular, it is proposed that self-generated calibration samples can critically increase the quality and ease of comparison of TE measurements if they are adopted by the TE community. [ABSTRACT FROM AUTHOR]

First-principles molecular dynamics combined with the approach-to-equilibrium molecular dynamics methodology is employed to calculate the thermal conductivity of non-stoichiometric amorphous SiN. This is achieved by implementing thermal transients in five distinct models of different sizes along the direction of the heat transport. Such models have identical structural features and are representative of the same material, thereby allowing for a reliable analysis of thermal conductivity trends as a function of the relevant cell dimension. In line with the known physical law of heat propagation at short scale, the thermal conductivity increases in size with the direction of heat transport. The observed behavior is rationalized accounting for previous results on crystalline and amorphous materials, thus providing a unified description holding for a large class of materials and spanning a wide range of heat propagation lengths. [ABSTRACT FROM AUTHOR]

Thermal phonon localization, rooted in phonon wave nature, is widely observed in disordered atomic systems. Binary superlattices, with structural diversity from abundant interfaces, allow for disorder introduction by engineering interfacial structures. In this study, two different disorder entities, namely, aperiodicity (randomized layer thicknesses) and interfacial mixing, were introduced to graphene/h-BN superlattices. Molecular dynamics simulations revealed that both disordered structures can significantly reduce the thermal conductivity, with interfacial mixing more effectively impeding thermal transport. The combined effect of these disorders further decreased thermal conductivity. The underlying mechanism involves Anderson localization of phonons, demonstrated by the exponential decay of phonon transmission and suppressed phonon participation ratio. Phase-breaking interactions at higher temperatures delocalize localized modes. This study offers valuable guidance for structurally designing materials targeting low thermal conductivity through the manipulation of phonon localization. [ABSTRACT FROM AUTHOR]

The mesmerizing physical properties of two-dimensional (2D) nanomaterials have resulted in their enormous potential for high-power solar energy conversion and long-term stability devices. The present work systematically investigated the fundamental properties of monolayered 2D group-IV–V materials using a combined approach of first-principles calculations and Boltzmann transport theory, specifically the thermoelectric and optical properties, for the first time. The structural and lattice dynamics analysis disclosed the energetic, dynamical, and mechanical stabilities of 17 out of 25 considered materials. The electronic properties' calculation shows that all the stable materials exhibit a semiconducting nature. Additionally, the energy–momentum relation in a few systems reveals the quartic Mexican-hat-like dispersion in their valence band edges. Owing to the larger depth of Mexican-hat dispersion and the larger height of density step function modes, the hole carrier mobilities of SnN (761.43 m2/Vs), GeN (422.80 m2/Vs), and SiN (108.90 m2/Vs) materials were found to be significantly higher than their electron mobilities at room temperature. The achieved high Seebeck coefficient and electrical conductivity at room temperature result in excellent thermoelectric power factors for GeN (3190 mW/mK2), SiN (1473 mW/mK2), and CAs (774 mW/mK2) materials, manifesting their potential for thermoelectric devices. Further, the calculated optical and solar parameters demonstrate an exceptionally high value (27.25%) of theoretical limits of power conversion efficiency for the SnBi material, making it a suitable candidate as a light-absorbing material in solar cell devices. The present theoretical work filters out the potential 2D group-IV–V materials for solar and heat energy-harvesting devices. [ABSTRACT FROM AUTHOR]

High-pressure treatment of oxide glasses can lead to significant alteration of various material properties such as increased density, ductility, and elastic moduli. In this study, a model of melt-quenched bulk silica glass was subject to high-pressure treatments (up to 16 GPa) using molecular dynamics simulations. The thermal conductivity of such prepared glass structures was determined using the equilibrium Green–Kubo method. We observed that, up to the pressure treatments of ∼ 6 GPa, the structure exhibits moderate density increase and a much steeper increase between 6 and 16 GPa, with associated density increase of fivefold silicon atoms. We also observed a noticeable increase (up to 20%) of the thermal conductivity in samples subjected to high-pressure treatments. The observed increases are somewhat, but not significantly, larger than those predicted by the minimum thermal conductivity model, accounting for density and elastic moduli increase. [ABSTRACT FROM AUTHOR]

Numerical methods for analyzing diffusion phenomena involving strong discontinuities and complicated interfaces are of great scientific and technical importance. In this paper, we extend the existing step-balanced random walk, which overcomes the problem of detailed balance of a random walker in three-dimensional (3D), diffusion-tensor discontinuous systems, to particle density (ρ) discontinuous systems, and introduce volumetric heat capacity C and temperature T by considering ρ as heat density, i.e., ρ = C T , to apply it to thermal problems. Two types of thermophysical simulations are demonstrated: one is steady-state heat flow due to a temperature difference at the end surfaces on a two-phase slab model unit cell with periodic boundary conditions; the other is the time variation of temperature distribution due to heat diffusion from a point heat source in a repeated two-phase slab model with no periodic boundary conditions. We see the correct behavior of heat and temperature expected in 3D discontinuous systems composed of two phases with anisotropic thermal conductivity. The applicability to problems other than pure diffusion and the limitations of the method are also discussed. [ABSTRACT FROM AUTHOR]

For multi-layered 2D materials, although its c-axis has a much lower thermal conductivity than the a-axis, its phonon mean free path has been confirmed to be very long, e.g., in the order of 100s nm at room temperature for multi-layered graphene. An anisotropic specific heat concept has been proposed in the past to explain this very long mean free path. This work carries out detailed atomistic modeling to quantify the anisotropic specific heat concept and reports the discovery of anisotropic temperatures in multi-layered 2D materials under ultrafast surface heating. Extremely fast c-phonon energy transport is discovered, and the non-Fourier effect is observed for both a-phonons and c-phonons. The energy coupling factor between these two modes of phonons is determined to be in the order of 1016 W K−1 m−3, with the specific number depending on the structure location. The anisotropic temperature concept is also quantitatively confirmed based on the lattice Boltzmann method simulation. The anisotropic temperature concept does not violate the physics that temperature is a scalar; rather, it is developed to distinguish the temperatures of phonons that travel in different directions. This concept is universally applicable to other 2D materials to describe the heat conduction in the in-plane and out-of-plane directions that feature different interatomic bonds. [ABSTRACT FROM AUTHOR]

The massive amount of wasted heat energy from industry has pushed the development of thermoelectric (TE) materials that directly convert heat into electricity to a new level of concern. Recently, multicomponent alloys such as GeTe-based and PbSe-based high-entropy (HE) chalcogenides have attracted a great deal of attention due to their potential application as TE materials. The nature of the interatomic bonding, lattice distortion (LD), and the electronic structure in this class of materials is not fully understood. Herein, we report a comprehensive computational investigation of nine GeTe-based HE alloys with eight metallic elements (Ag, Pb, Sb, Bi, Cu, Cd, Mn, and Sn) with large supercells of 1080 atoms each; seven PbSe-based HE solid solutions: Pb0.99−ySb0.012SnySe1−2xTexSx (x = 0.1, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, with y = 0) with supercells of 1000 atoms each; and five Pb0.99−ySb0.012SnySe1−2xTexSx (y = 0.05, 0.1, 0.15, 0.2, 0.25 with x = 0.25) solid solutions with supercells of 1000 atoms each. All these HE models are theoretically investigated for the first time. The electronic structure, interatomic bonding, charge transfer, and lattice distortion (LD) are investigated by first-principles calculations based on density functional theory. Multicomponent HE alloys can cause a significant LD, which affects their mechanical, thermal, and TE properties. The calculations for the GeTe-based HE chalcogenides showed that they are semiconductors with a narrow bandgap, except for m8, which has a semi-metallic characteristic, and this makes them good candidates for TE applications. For most of these models, the Fermi level shifts upward and locates deeply in the conduction bands, resulting in the enhancement of the electrical conductivity (σ). The bonding properties showed that most bonds in m5 are more dispersed, indicating highest LD and lower lattice thermal conductivity. For PbSe-based HE solid solutions, the LD calculations showed that the models Pb0.99Sb0.012Se0.5Te0.25S0.25 and Pb0.89Sb0.012Sn0.1Se0.5Te0.25S0.25 have the higher LD, and thus a lower lattice thermal conductivity. Such investigations are in high demand since it enables us to design new HE chalcogenides for TE applications. We use the novel concept of total bond order density as a single quantum mechanical metric to characterize the internal cohesion of these HE alloys and correlate with calculated properties, especially the mechanical properties. This work provides a solid database for HE chalcogenides and a road map for many potential applications. Moreover, the computational procedure we developed can be used to design new HE chalcogenides for specific TE applications. [ABSTRACT FROM AUTHOR]

We report the experimental characterization and finite element modeling of magnetic fluid hyperthermia (MFH) in tissue-like media using tetramethyl ammonium hydroxide coated superparamagnetic iron oxide magnetic nanoparticles (MNPs) of size ∼19.6 ± 1.2 nm, prepared using a co-precipitation technique. MFH properties are probed for the MNPs in ∼1 wt. % agar, resembling the tumor and surrounding normal tissues. The field-induced temperature rise (ΔT) is experimentally measured in real-time utilizing an infrared camera. A finite element model (FEM) is utilized to simulate the spatiotemporal variations in the thermal profiles, which are found to be in good agreement with the experimental data. FEM-based parametric studies reveal that the thermal conductivity of the medium is the most significant parameter influencing the thermal profiles. The spatiotemporal variations in the thermal profiles are numerically studied for seven different tissues, and the obtained results indicate the highest ΔT for the breast tissue in the tumor and the surrounding regions, which is due to the lowest volumetric specific heat and the highest thermal conductivity of the breast tissue, respectively. Numerical studies on the thermal profiles for sub-surface tumors with parametrically varying depths indicate a strong exponential correlation between the surface and tumor temperature, where the regression coefficients are found to be correlated with the thermo-physical properties of the tissues. The obtained findings are beneficial for developing a simplistic and easily deployable framework for a priori generation of the thermal profiles for various tissues during MFH, which is useful for appropriate planning and parameter selection for MFH-based therapy. [ABSTRACT FROM AUTHOR]

This paper investigates a systematic theoretical study of the lattice dynamical, electronic, and thermoelectric transport properties of PbTe, which is subjected to hydrostatic pressure and uniaxial stress along the [100], [110], and [111] directions, by using first-principles calculations. Our study demonstrates that stress is an effective tool for regulating thermoelectric properties in materials, and different types of stress affect these properties through distinct mechanisms. Specifically, under hydrostatic pressure and uniaxial stress along the [100] direction, PbTe exhibits similar electronic behavior but different lattice dynamical properties. Bandgap closure and reopening are observed under hydrostatic pressure and uniaxial stress along the [100] direction, whereas only the gap opposite trends are seen for uniaxial stress along the [110] and [111] directions. Under uniaxial stress along the [100] direction, phonon lifetimes decrease, leading to low thermal conductivity. In contrast, under hydrostatic pressure and uniaxial stress in the [110] and [111] directions, phonon lifetimes are enhanced due to a weakening of the anharmonic effect. Our findings provide a comprehensive understanding of the implication of different stress types on the thermoelectric properties of PbTe. [ABSTRACT FROM AUTHOR]

The lattice thermal conductivity (LTC) of Ga 2 O 3 is an important property due to the challenge in the thermal management of high-power devices. In this work, we develop machine-learned neuroevolution potentials (NEPs) for single-crystalline β - Ga 2 O 3 and κ - Ga 2 O 3 and demonstrate their accuracy in modeling thermal transport properties. Combining NEP-driven homogeneous non-equilibrium molecular dynamics simulations with tensor analysis, we determine the spatial distributions of LTCs for two Ga 2 O 3 crystals, showing dissimilar thermal behaviors. Specifically, β - Ga 2 O 3 shows isotropic thermal transport properties, with the LTCs along [100], [010], and [001] directions being predicted to be 10.3 ± 0.2 , 19.9 ± 0.2 , and 12.6 ± 0.2 W/(m K), respectively, consistent with previous experimental measurements. For κ - Ga 2 O 3 , our predictions suggest nearly isotropic thermal transport properties, with the LTCs along [100], [010], and [001] being estimated to be 4.5 ± 0.1 , 3.9 ± 0.1 , and 4.0 ± 0.1 W/(m K). The reduced LTC of κ -Ga 2 O 3 vs β -Ga 2 O 3 stems from its restricted low-frequency phonons up to 5 THz. Furthermore, we find that the β phase exhibits a typical temperature dependence slightly stronger than ∼ T − 1 , whereas the κ phase shows a weaker temperature dependence, ranging from ∼ T − 0.5 to ∼ T − 0.7 . [ABSTRACT FROM AUTHOR]

Measurement of high-temperature physical properties at microwave frequency is important to interpret the heating behavior of NiO observed in the author's previous studies. In this study, the impedance (4 Hz–5 MHz) and permittivity [at the microwave frequency (2.45 GHz)] of NiO powder particles were measured from room temperature (RT) to 800 °C. At high frequency above 100 kHz, the conductivity is almost independent of temperature up to a certain temperature (Ti). Above Ti, the conductivity showed a strong positive dependence on the temperature. In this region, the apparent activation energy is determined to be 0.51 eV, which is close to that of the previously reported large polaron transport mechanism (band-like conduction). It was also shown that the conductivity increased linearly with frequency and that a dielectric conductivity relation (σ = ωε″) holds, which is different from the hopping mechanism of the small polaron. Considering these results, it was understood that the temperature increase occurred preferentially in the microwave E-field. The slow increase from the room temperature is due to a small but finite dielectric loss at room temperature, and because of the low conductivity, induction current is not effectively generated in the H-field. On the other hand, after a certain time, the temperature rises to reach the large temperature-dependent conductivity, and then, a significant temperature rise occurs. [ABSTRACT FROM AUTHOR]

Based on first-principles calculations, the current study deeply explores the thermoelectric properties of the Zintl compound SrPdTe. We found that the anharmonic vibration of Pd atoms plays an important role in the quartic anharmonic effect and the temperature dependence of the thermal conductivity. In the crystalline structure, Sr atoms form octahedra with eight surrounding Te atoms, while Pd atoms are located in the gaps between the octahedra. This structure makes the strong atomic mean square displacement of Pd atoms the main factor leading to the ultralow thermal conductivity. The study also reveals the effects of phonon frequency renormalization and four-phonon scattering on heat transfer performance. Even considering the spin–orbit coupling effect, multiple secondary valence band tops maintain the power factor of the material at high temperatures, providing a potential opportunity for achieving excellent thermoelectric performance. [ABSTRACT FROM AUTHOR]

Recently, Chiloyan et al. [Appl. Phys. Lett. 116, 163102 (2020)] have reported that phonon transport could exceed bulk heat conduction if low-frequency phonons with long mean free path (MFP) remain in the nonthermal regime in silicon. To gain a better understanding of their findings, we investigated the effects of temperature-induced anharmonicity on both Landau–Rumer damping and Akhiezer damping, including polarization. To do this, we follow a rigorous procedure for calculating the Akhiezer model and use phonon kinetic theory based on the Boltzmann transport equation. Consequently, we find that in the Akhiezer regime, the longitudinal acoustic phonon modes (LA) are strongly suppressed by phonon anharmonicity compared to the transverse acoustic phonon modes. Therefore, the low-frequency phonons with a long MFP of LA can help to exceed bulk heat conduction if they remain in the regime of nonthermal phonon transport where there are no appreciable scatterings with other phonons. It is also shown that Akhiezer damping eliminates thermal conductivity by 16.8% at 500 K, which is higher than the observed reduction (12.6%) at 300 K in silicon, uncovering a novel regime where the Akhiezer damping, previously deemed insignificant in the thermal conduction of bulk silicon, becomes crucial. [ABSTRACT FROM AUTHOR]

The carbon nano-peapod is a representative structure with interlayer van der Waals (vdW) interactions, in which encapsulated fullerene molecules play a critical role in modulating the transport properties of the carbon nanotubes (CNTs). In particular, their influence on the thermal transport characteristics has been the focal point of considerable attention. In this study, we trained an accurate machine learning potential for fullerene-encapsulated CNTs based on the efficient NEP model to investigate their thermal properties. Using equilibrium molecular dynamics simulation along with the spectral decomposition method for thermal conductivity, we find that the thermal conductivity of fullerene-encapsulated CNTs is roughly 55 % lower than that of empty CNTs, aligning with experimental observations for CNT bundles with fullerene encapsulation [Kodama et al., Nat. Mater. 16, 892 (2017)]. The research suggests that weak vdW interactions between both the fullerene and CNTs, as well as between fullerene molecules themselves, hinder phonon propagation. The encapsulated fullerene contributes to an increase in phonon scattering within the CNTs, ultimately leading to a reduction in thermal conductivity. We utilized machine learning potential to investigate the structure of fullerene-encapsulated CNTs and their heat transport property. This approach provides valuable insights for performance research of complex systems featuring interlayer vdW interactions. [ABSTRACT FROM AUTHOR]

Nitrogen-doped graphene materials hold significant promise for diverse applications owing to their exceptional electrical properties and the tunability of thermal conductivity. Therefore, the non-equilibrium molecular dynamics simulations were used to explore the phonon transport properties of nitrogen-doped graphene nanoribbons. The findings indicate that periodic doping with a small quantity of nitrogen atoms can induce coherent phonon transport, thereby resulting in a substantial reduction in thermal conductivity. Our analysis delves into various phonon and energy transport parameters, including the phonon dispersion relation, group velocity, state density, participation rate, and spectral heat flow. Through this examination, we have elucidated the coexistence and transformation mechanisms of both coherent and incoherent phonon transport under different conditions. Furthermore, our findings revealed a notable trend: once the concentration of nitrogen atoms in the doped atomic layer reaches 37.5%, the reduction in thermal conductivity attains its maximum effectiveness. Beyond this concentration, further increases in the nitrogen atom concentration result in diminishing returns, rendering the reduction in thermal conductivity ineffective. [ABSTRACT FROM AUTHOR]

Tetrahedrite, Cu12Sb4S13, an eco-friendly thermoelectric material with earth-abundant and low-cost constituents, has garnered global interest. This study investigated the thermoelectric characteristics of Ag-added tetrahedrites, which were prepared through solid-state synthesis and subsequently hot-pressed. The minimal temperature dependence of the transport coefficient indicated the presence of strong electron–phonon coupling in the samples. It was observed that Ag addition in tetrahedrite could successfully scatter acoustic phonons, reducing the lattice thermal conductivity while minimally affecting the power factor. The enhanced anharmonicity induced by Ag addition is the primary cause of reduced lattice thermal conductivity. Raman spectroscopy data showed that Ag addition could weaken the Sb–S bond, further supporting the previous argument. Consequently, the lattice thermal conductivity was lowered to ∼0.27 W m−1 K−1 and obtained for the composition Ag0.025 added Cu11.975Sb4S13. A relatively high power factor of ∼1.3 mW m−1 K−2 was obtained for the same composition. Owing to the lowest total thermal conductivity ∼1.09 W m−1 K−1, the sample with composition Ag0.025 added Cu11.975Sb4S13 showed the highest thermoelectric figure of merit of 0.87 at 738 K. [ABSTRACT FROM AUTHOR]

We investigated the accelerated prediction of the thermal conductivity of materials through end-to-end structure-based approaches employing machine learning methods. Due to the non-availability of high-quality thermal conductivity data, we first performed high-throughput calculations based on first principles and the Boltzmann transport equation for 225 materials, effectively more than doubling the size of the existing dataset. We assessed the performance of state-of-the-art machine learning models for thermal conductivity prediction on this expanded dataset and observed that all these models suffered from overfitting. To address this issue, we introduced a different graph-based neural network model, which demonstrated more consistent and regularized performance across all evaluated datasets. Nevertheless, the best mean absolute percentage error achieved on the test dataset remained in the range of 50–60%. This suggests that while these models are valuable for expediting material screening, their current accuracy is still limited. [ABSTRACT FROM AUTHOR]

Using nonequilibrium molecular dynamics (NEMD) based direct method and spectral energy density (SED) method, we calculate the size-dependent thermal conductivities (TCs) of single layer graphene (SLG), AB-stacked bilayer graphene (AB-BLG), and 21.78 ° twisted BLG (tBLG) in a robust and consistent manner. Our NEMD analysis reveals discrepancies in high TC reported for graphene systems in some of the earlier studies. Similarly, some of the previous SED based studies were done with unreliable SED Φ ′ approach. We conduct size-dependent analysis of the graphene systems by the SED method for the first time and report that bulk TCs for SLG and tBLG systems are nearly the same when calculated by either the direct or the SED method. Contrary to studies that claim that phonon group velocities of AB-BLG and tBLG samples do not change, we find that although average group velocities in SLG and AB-BLG are almost the same, they are around 30% higher when compared to tBLG samples with different twist angles. On the other hand, average phonon lifetimes are almost similar for AB-BLG and 21.78 ° tBLG samples but around 43% lower than the average phonon lifetime of SLG. Together these trends suggest the reason behind the decreasing order of TCs across three systems. We also systematically study the basic phonon mode contributions to TCs and their properties and find that the high-symmetry modes contribute the most in all three systems. [ABSTRACT FROM AUTHOR]

In this work, we calculated the lattice thermal conductivity of monolayer InTe by means of phonon Boltzmann transport theory with first-principles calculated inter-atomic force constants. The higher-order phonon anharmonicity was found to play a strong impact on thermal transport in InTe. With the involvement of the phonon–phonon scattering process up to the fourth-order, the in-plane lattice thermal conductivity of monolayer InTe is 5.1 W m−1 K−1 at room temperature, which is 35% of that considering only third-order force constants. Furthermore, strain was found to be an effective way to manipulate the thermal transport in InTe, which reduces to one half when applying 5% in-plane tensile strain. The strain adjustment is due to the decreases in the phonon group velocity as well as the increase in the phonon scattering rates. These findings can enrich thermal transport properties of group-III monochalcogenides and benefit the material design of thermoelectrics and thermal management electronic devices. [ABSTRACT FROM AUTHOR]

The thermal conductivity of group IV elements—germanium, silicon, and diamond—is described in order to demonstrate various important and interesting aspects of the mechanism of phonon heat transfer in single-crystalline semiconductors and dielectrics. The measured temperature dependence of thermal conductivity κ (T) for these materials reveals different phonon scattering processes that determine thermal conductivity. In addition to the intrinsic processes of phonon–phonon scattering, scattering by isotopes, dopants, free electrons, sample surfaces, the effects of phonon focusing, irradiation with high-energy particles, and phonon hydrodynamics are discussed. [ABSTRACT FROM AUTHOR]

In this study, the influence of carrier doping on the thermo- and galvano-magnetic effects of Bi–Sb alloys was investigated. Seven types of Bi88Sb12 alloys, namely, the undoped and 0.01, 0.02, and 0.04 at. % Te- and Sn-doped alloys, were fabricated via the spark plasma sintering method and solid phase reaction. The magnetic field dependencies of the diagonal resistivity, Hall resistivity, thermal conductivity, Seebeck thermopower, and Nernst thermopower were measured in the range of −5–5 T at 300 K, and the dimensionless figures of merit for the Seebeck and Nernst effects, i.e., the zST and zNT, respectively, were determined. As a result, both the zT values in the magnetic field were improved by the addition of a trace amount of Te. To better understand this behavior, a computational model that qualitatively describes the Seebeck, Nernst, magnetoresistance, and Hall effects, as well as the carrier thermal conductivity of Bi in the magnetic field, was developed based on the Boltzmann equation by considering the relaxation time approximation. The influence of carrier doping on the thermo-magnetic effect was considered by shifting the chemical potential with the rigid-band model in the established computational model. The computational results demonstrated that zST and zNT in the magnetic field were improved by shifting the chemical potential. These findings revealed that carrier doping could be a promising approach to improve the zT, namely, the zST for the Seebeck effect and zNT for the Nernst effect in Bi–Sb alloys in a magnetic field. [ABSTRACT FROM AUTHOR]

When an impurity with a light mass is inserted into a crystal, it can undergo a high-frequency oscillation referred to as a local vibrational mode (LVM). A Fermi resonance may occur between the LVM and lower-frequency modes of the defect. The LVM may also interact with phonons or the electromagnetic field. Understanding these interactions can help model and control diffusion, defect reactions, and thermal conductivity. LVMs have been probed in semiconductors using pressure and alloying as experimental parameters, resulting in anticrossing between localized and extended vibrational modes. These types of vibrational interactions could play an important role in the stability and thermal properties of organic–inorganic hybrid semiconductors. The coupling between an LVM and electromagnetic wave yields an "LVM polariton," an excitation that has significant vibrational and electric-field amplitudes. [ABSTRACT FROM AUTHOR]

PbTe-based compounds are excellent candidates for the different types of optical detector applications from near to far IR ranges. In the present work, a technology has been developed for the fabrication of Pb 1 − x Sn x Te compositions, doped with In, on a thin amorphous substrate (polyimide). The film preparation was performed by the electron gun evaporation method. The systematic study of structure and transport properties (Hall coefficient and electric conductivity) in the entire temperature range of 10–300 K for Pb 1 − x Sn x Te:In films (x = 0 , 0.1, 0.2) was investigated. It was studied that the photoconductivity of the films in the telecom wavelength range, including kinetics, sensitivity, and noise equivalent power, has been conducted and it discovered persistent photoconductivity for all compositions at the temperature T < 21 K. The results of the work have promising potential to use poly(nano) crystalline Pb 1 − x Sn x Te:In films on an amorphous substrate both for photodetection in the telecom wavelength range and for the creation of all-optical neuromorphic systems, cooled memory, and logic elements operating at the low energy of laser pulses. [ABSTRACT FROM AUTHOR]

Bimetallic, reactive multilayers are uniformly structured materials composed of alternating sputter-deposited layers that may be ignited to produce self-propagating mixing and formation reactions. These nanolaminates are most commonly used as rapid-release heat sources. The specific chemical composition at each metal/metal interface determines the rate of mass transport in a mixing and formation reaction. The inclusion of engineered diffusion barriers at each interface will not only inhibit solid-state mixing but also may impede the self-propagating reactions by introducing instabilities to wavefront morphology. This work examines the effect of adding diffusion barriers on the propagation of reaction waves in Co/Al multilayers. The Co/Al system has been shown to exhibit a reaction propagation instability that is dependent on the bilayer thickness, which allows for the occurrence of unstable modes in otherwise stable designs from the inclusion of diffusion barriers. Based on the known stability criteria in the Co/Al multilayer system, the way in which the inclusion of diffusion barriers changes a multilayer's heat of reaction, thermal conductivity, and material mixing mechanisms can be determined. These factors, in aggregate, lead to changes in the wavefront velocity and stability. [ABSTRACT FROM AUTHOR]

We report the results of measurements of thermal conductivity coefficient dependence on temperature of single crystals of SrIr4In2Ge4 and EuIr4In2Ge4. The measurements were carried out over the temperature range of ∼5–300 K. The EuIr4In2Ge4 crystal, unlike its strontium analog SrIr4In2Ge4, shows an amazing anisotropy: At low temperatures, it displays significantly smaller thermal conductivity in the ab plane than in the direction of c axis, while at the high ones the thermal conductivity in the direction perpendicular to the c axis increases well above that of in the c axis. The observed phenomena may be a result of the interaction of phonons with 1D chains of short-range ordered magnetic moment of europium atoms and the exchange energy between the chains in the paramagnetic phase of EuIr4In2Ge4. [ABSTRACT FROM AUTHOR]

We present a method, based on the classical Green-Kubo theory of linear response, to compute the heat conductivity of extended systems, leveraging energy-density, rather than energy-current, fluctuations, thus avoiding the need to devise an analytical expression for the macroscopic energy flux. The implementation of this method requires the evaluation of the long-wavelength and low-frequency limits of a suitably defined correlation function, which we perform using a combination of recently-introduced cepstral-analysis and Bayesian extrapolation techniques. Our methodology is demonstrated against standard current-based Green-Kubo results for liquid argon and water, and solid amorphous Silica, and compared with a recently proposed similar technique, which utilizes mass-density, instead of energy-density, fluctuations. [ABSTRACT FROM AUTHOR]

Additive incorporation into polymers can enhance properties, such as the dielectric constant and thermal conductivity. The improved properties of polymer composites have largely been attributed to aggregate and network formation, but the influence of material texture requires clarification. Herein, the relationship between the texture of composite materials and thermal conductivity was investigated based on the fractal nature of composites consisting of polyvinylidene fluoride (PVDF) with β-Si3N4 (SN) as a high-thermal-conductivity filler. The SN particle groups were found to contribute to the formation of thermal conduction paths in the composite material and, thus, improve the thermal conductivity. The characteristics of the particle group clusters involved in SN particle percolation were elucidated by analyzing the interactions between multiple particles as a function of the amount of each fractal dimension. In addition, based on the statistical relationships obtained from the multifractal analysis, the strengths of the interactions between particles during thermal conduction path formation were estimated. Overall, the texture of the SN/PVDF material was characterized by local particle group formation (self-assembly) and subsequent global particle group network construction (self-organization), depending on the amount of SN added. These results suggest that multifractal dimensions can be used as material design indices for the texture of polymer composites. [ABSTRACT FROM AUTHOR]

Time-domain thermoreflectance (TDTR) and frequency-domain thermoreflectance techniques have been widely used to measure thermal properties. However, the existence of the metal sensor brings some limitations to the experimental measurement, such as temperature limits, disability to measure low in-plane thermal conductivity, in situ measurement cannot be achieved, etc. This paper proposes a transducerless time-domain thermoreflectance method to measure in- and cross-plane thermal conductivity of nanofilms, in which the optical absorption depth and thermal conductivity tensor are considered to establish a new differential equation that can describe the heat conduction process in multilayer structures. This thermal model can also calculate the effects of spot ellipticity and spot offset distance. Then, the analytical solution and relative deviation of this new model and the surface heat flow boundary model used in conventional TDTR are compared by calculating the phase signals. In terms of experimental measurement, this model is successfully used to derive cross- and in-plane thermal conductivity of PdSi and IrNiTa amorphous alloy nanofilms without a metal sensor. [ABSTRACT FROM AUTHOR]

The thermal conductivity (k) of polycrystalline SiC thin films is relevant for thermal management in emerging SiC applications like microelectromechanical and optoelectronic devices. In such films, k can be substantially reduced by microstructure features including grain boundaries, thin film surfaces, and porosity, although these microstructural effects can also be manipulated through thermal annealing. Here, we investigate these effects by using microfabricated suspended devices to measure the thermal conductivities of nine low-pressure chemical vapor deposition SiC films of varying thicknesses (from 120 to 300 nm) and annealing conditions (as-grown and annealed at 950 and 1100 °C for 2 h, and in one case 17 h). Fourier-transform infrared spectroscopy, x-ray diffraction spectra, and density measurements are also used to characterize the effects of annealing on the microstructure of selected samples. Compared to as-deposited films, annealing at 1100 °C typically increases the estimated grain size from 5.5 to 6.6 nm while decreasing the porosity from around 6.5% to practically fully dense. This corresponds to a 34% increase in the measured thin film thermal conductivity near room temperature from 5.8 to 7.8 W/m K. These thermal conductivity measurements show good agreement of better than 3% with fits using a simple theoretical model based on the kinetic theory combined with a Maxwell–Garnett porosity correction. Grain boundary scattering plays the dominant role in reducing the thermal conductivity of these films compared to bulk single-crystal values, while both grain size increase and porosity decrease play important roles in the partial k recovery of the films upon annealing. This work demonstrates the effects of modifying the microstructure and, thus, the thermal conductivity of SiC thin films by thermal annealing. [ABSTRACT FROM AUTHOR]

Highly acidic protic ionic liquids (PILs) are promising materials for potential electrochemical applications due to their high proton conductivity and excellent thermal stability. Still, little is known about the correlation between charge transport and structural dynamics as well as the proton transport mechanism despite the large body of literature on this topic. Here, we have examined the charge transport and structural dynamics by employing broadband dielectric spectroscopy in two highly acidic PILs in their supercooled liquid and glassy states, which included the same anion [TfO]− and different cations, [Tau]+ vs [Ahs]+. Unlike many other ionic liquids, the conductivity relaxation time τe of two studied PILs is substantially faster than the structural relaxation time τα. The decoupling behavior between charge transport and structural dynamics of two materials, which is manifested by a decoupling index Rτ, varies between 0.3 and 2.3 over the temperature range above Tg. Moreover, "Walden" plots of the molar conductivity vs the viscosity qualify both compounds as "Super ILs." All findings support the physical picture of large, polar, and orientationally correlated ion clusters, where the slow α-relaxation can be identified as structural relaxation associated with cooperative reorientations of the cluster macrodipole. In contrast, the shortest timescale for diffusive charge transport, τe, is 1–2 decades shorter than τα, implying that proton hopping is triggered by "single particle" (ions or ion pair) rotations and jumps on a sub-length scale of the cluster size, a dynamics being present even in the glassy state as indicated by a strong β-relaxation. These results demonstrate the practicality of employing highly acidic PILs in electrochemical fields. [ABSTRACT FROM AUTHOR]

We demonstrate a non-monotonic evolution of in-plane thermal conductivity of large-area hexagonal boron nitride films with thickness. Wrinkles and defects/impurities are present in these films. Raman spectroscopy, an optothermal non-contact technique, is employed to probe the temperature and laser power dependence property of the Raman active E2ghigh phonon mode, which, in turn, is used to estimate the rise in the temperature of the films under different laser powers. As the conventional Fourier law of heat diffusion cannot be directly employed analytically to evaluate the thermal conductivity of these films with defects and wrinkles, finite-element modeling is used instead. In the model, average heat resistance is used to incorporate an overall near-surface defect structure, and Voronoi cells with contact resistance at the cell boundaries are constructed to mimic the wrinkled domains. The effective in-plane thermal conductivity is estimated to be 87, 55, and 117 W/m K for the 2, 10, and 30 nm-thick films, respectively. We also present a quantitative estimation of the thermal resistance by defects and wrinkles individually to the heat flow. Our study reveals that the defects/impurities render a much higher resistance to heat transfer in the films than wrinkles. [ABSTRACT FROM AUTHOR]