Search Results (281)

Wittichenite (Cu₃BiS₃) was synthesized by mechanical alloying (MA) followed by hot pressing (HP), and its phase evolution, thermal stability, charge transport behavior, and thermoelectric performance were systematically examined. X-ray diffraction analysis of the MA powders revealed broadened diffraction peaks, indicating reduced crystallinity and refined crystallite size. After HP consolidation, a well-defined single-phase orthorhombic wittichenite structure was obtained. These results demonstrate that the mechanically induced solid-state synthesis was effectively initiated during MA and subsequently completed through crystallization, defect relaxation, and densification during HP. The MA–HP processed specimens exhibited high relative densities of 94–98% of the theoretical value and a homogeneous microstructure without detectable compositional segregation or grain-boundary enrichment, confirming the formation of a structurally and chemically stable single-phase bulk material. Thermal analysis identified a reversible polymorphic phase transition from P2₁2₁2₁ to Pnma at low temperature, followed by structural relaxation and the onset of partial decomposition at higher temperatures, indicating that Cu₃BiS₃ retains structural integrity below 700 K, which defines the relevant operating window for thermoelectric evaluation. The samples exhibited p-type semiconducting behavior, with electrical conductivity increasing with temperature due to thermally activated hole transport and showing an additional enhancement across the structural transition region. The Seebeck coefficient remained positive over the entire temperature range and decreased gradually with increasing temperature, consistent with semiconductor transport characteristics. The thermal conductivity remained low at 0.30–0.38 W·m⁻¹·K⁻¹, with a negligible electronic contribution, confirming that heat transport is dominated by lattice phonon scattering. As a result of the combined increase in electrical conductivity and intrinsically low thermal conductivity, the dimensionless figure of merit (ZT) increased continuously with temperature and reached 0.17 at 673 K. These results demonstrate that the MA–HP route provides an effective and scalable strategy for producing phase-pure Cu₃BiS₃ with controlled microstructure and reproducible thermoelectric performance. Full article

Four-phonon (4 ph) scattering is critically important for describing thermal transport properties in two-dimensional (2D) materials. Incorporating the 4 ph process is crucial for obtaining reliable lattice thermal conductivity (κ_l) and understanding phonon thermal transport. Among emerging 2D materials, monolayer BeN₄ has attracted increasing attention because of its unique structural properties. Here, the influence of 4 ph scattering on the thermal transport behavior of monolayer BeN₄ is comprehensively explored through first-principles calculations. The calculated results demonstrate that, after considering the 4 ph scattering, the κ_l of monolayer BeN₄ at 300 K are reduced by 37.7% and 50.6% along the zigzag and armchair directions, respectively. These findings indicate that monolayer BeN₄ exhibits anisotropy in thermal transport and that 4 ph scattering has a significant impact on thermal transport. The thermal transport is dominated by acoustic phonon branches. Furthermore, the larger κ_l at low temperatures originates from longer phonon lifetimes, larger phonon mean free paths, lower phonon scattering rates, and smaller weighted phase space. In addition, the different channels of 4 ph scattering are systematically analyzed, revealing that the redistribution channel provides the dominant contribution to 4 ph scattering. This investigation provides deeper insight into the thermal transport behavior of monolayer BeN₄ and facilitates its potential applications in nanoelectronic and thermal management devices. Full article

In this work, we develop machine-learned moment tensor potentials (MTPs) to simulate the static and dynamic structural properties in Al_xGa_1−xN and related materials. The potentials are trained on DFT-calculated data for forces, stresses, and energies obtained from random atomic displacements and cell deformations. MTP-calculated physical properties, including lattice parameters and elastic constants, thermal expansion, harmonic and anharmonic vibrational properties, and the thermal conductivity, are benchmarked against first-principles results and experimental data. The comparisons testify to the very high accuracy achieved by the machine-learned potentials despite the massively reduced computational effort. Additionally, the impact of various aspects of the MTP training procedure is examined. Full article

Single-phase Cu₄Bi₄Se₉ was successfully synthesized through a simple and rapid process combining mechanical alloying (MA) and hot pressing (HP). The phase formation behavior, microstructural evolution, charge transport characteristics, and thermoelectric properties were systematically investigated. X-ray diffraction analysis as a function of MA time confirmed that all powders crystallized into a single orthorhombic phase with space group Pnma. No decompositions or secondary phases were observed after HP sintering, indicating high phase stability. Thermogravimetric and differential scanning calorimetric analyses revealed distinct endothermic peaks at 714–717 K for all samples, corresponding to the onset of the decomposition of Cu₄Bi₄Se₉. Microstructural observations showed that the relative density decreased with increasing HP temperature (>573 K), accompanied by grain growth and pore formation, reflecting the competition between Cu–Se interdiffusion and pore coarsening during high-temperature sintering. Hall effect measurements indicated p-type conduction for all samples, with carrier concentrations on the order of 10¹⁷ cm⁻³ and carrier mobilities of approximately 10² cm² V⁻¹ s⁻¹. With increasing temperature, the electrical conductivity increased monotonically, while the Seebeck coefficient gradually decreased, resulting in a maximum power factor of 0.12 mW m⁻¹ K⁻² at 573 K. The total thermal conductivity remained extremely low, ranging from 0.33 to 0.48 W m⁻¹ K⁻¹, with the electronic contribution accounting for less than 10%, indicating that lattice thermal transport is dominant. The suppressed lattice thermal conductivity is attributed to the combined effects of Cu atomic rattling, asymmetric bonding induced by Bi 6s² lone-pair electrons, and strong anharmonic phonon scattering arising from the complex crystal structure. Consequently, Cu₄Bi₄Se₉ achieved a peak dimensionless figure of merit ZT of 0.19 in the temperature range of 573–623 K, demonstrating that the MA–HP process enables stable phase formation and competitive thermoelectric performance without post-annealing. Full article

The inherent coupling of electrical and thermal transport parameters poses a significant challenge for enhancing the thermoelectric figure of merit (zT) in PbTe-based materials. Herein, we report a synergistic co-doping strategy employing Mn and Sn in p-type PbTe to simultaneously optimize the band structure and suppress lattice thermal conductivity. Sn incorporation not only induces additional Pb vacancies, thereby increasing hole carrier concentration, but also facilitates the enhanced solubility of Na dopants within the matrix, as confirmed by microscopic and compositional analyses. More importantly, the cooperative effect of Mn and Sn substantially enhances convergence between the L and Σ valence bands, leading to an increased density-of-states effective mass and a pronounced enhancement of the Seebeck coefficient. Meanwhile, multiscale lattice defects introduced by co-doping effectively scatter phonons over a broad frequency spectrum, reducing the lattice thermal conductivity to near the theoretical minimum (~0.5 W m⁻¹ K⁻¹). As a result, the Pb_0.91−xNa_0.04Mn_0.04Sn_xTe system achieves an exceptional peak zT of ~2.2 at 823 K, a high room-temperature zT of ~0.4, and a favorable average zT of ~1.3 over the temperature range of 303–823 K. Notably, the room-temperature zT of ~0.4 represents the highest value reported to date for p-type PbTe in the room-temperature region. This work demonstrates that Mn and Sn co-doping provides a compelling pathway for realizing both high peak and average thermoelectric performance, advancing PbTe-based materials toward practical waste-heat recovery applications. Full article

Sulfur–soybean oil polymers with tunable thermal insulation properties were synthesized via inverse vulcanization of elemental sulfur and soybean oil and reinforced with biochar (BC) derived from spent barley biomass. Biopolymer films (F-BPs) with sulfur contents ranging from 20 to 80 wt% were prepared, and biochar-filled biocomposites (F-BP-Cs) were obtained using different filler loadings and processing routes. Their structural, morphological, thermal, mechanical, and surface properties were systematically analyzed to establish structure–property relationships, with particular focus on thermal transport behavior. Differential scanning calorimetry (DSC) revealed that sulfur contents ≤ 50 wt% favored the chemical incorporation of elemental sulfur into the polymer network via covalent bonding, significantly reducing the presence of free crystalline sulfur in the material. SEM images and porosity analysis revealed that BC incorporation and processing conditions significantly affected microstructural connectivity and air-filled porosity. As a result, F-BP-C materials exhibited low thermal conductivities, reaching values of ~0.033–0.039 W/(m·K), comparable to commercial insulating materials such as cork and polymeric foams. This reduction was attributed to increased structural disorder, high interfacial density, and enhanced phonon scattering within the heterogeneous polymer–BC–air system. These findings demonstrate the potential of these biocomposites as sustainable thermal insulating materials derived from industrial and agricultural waste. Full article

This study investigates the phenomenon of supratransmission in three-dimensional crystals with a B2 (CsCl) structure, employing classical molecular dynamics with β-Fermi–Pasta–Ulam–Tsingou potentials up to fourth-nearest neighbors. We analyze energy transfer from a harmonically driven surface into the crystal bulk across various frequency regimes relative to the phonon spectrum. While low-amplitude excitation results in energy transmission only within the phononic bands, high-amplitude driving triggers supratransmission in the phononic gap and above the optical band. Our results demonstrate that in these nonlinear regimes, energy is transported not by linear phonon waves but by discrete breathers (DBs) emitted quasi-periodically from the surface. A key finding is the distinct sublattice selectivity of these excitations: gap DBs propagate primarily along the heavy atom sublattice, whereas above-spectrum DBs travel along the light atom sublattice. We quantify the velocities and oscillation periods of these localized modes, revealing their critical role in bypassing linear spectral restrictions. These findings provide new insights into nonlinear energy transport in binary alloys and suggest potential applications for controlling heat flow and signal processing in crystals. Full article

We introduce a minimal relational network model in which superconducting-like behavior emerges as a collective phase of constrained connectivity and phase coherence, without assuming microscopic electrons, phonons, or material-specific interactions. The model is formulated as a concrete instantiation of a previously introduced axiomatic relational–informational framework for emergent geometry and effective spacetime, in which geometry and effective forces arise from constrained information flow rather than from a background manifold. Mathematically, this construction is realized on a finite weighted graph with binary edge-activation variables and compact vertex phase variables, sampled through a Gibbs ensemble generated by an additive informational action. The system is represented as a finite weighted graph with weighted edges encoding transport or informational costs, augmented by dynamically activated low-cost channels and compact phase degrees of freedom defined at vertices. The effective edge costs induce a weighted shortest-path metric, providing an operational notion of emergent relational geometry. Using Monte Carlo simulations on two-dimensional periodic lattices, we show that the same informational action supports three distinct emergent regimes: a normal resistive phase, a fragile low-temperature-like superconducting phase characterized by noise-sensitive coherence, and a noise-robust high-temperature-like superconducting phase in which global phase coherence persists under substantial fluctuations. These regimes are identified using purely relational observables with direct graph-theoretic and statistical-mechanical interpretation, including percolation of low-cost channels, phase correlation functions, an operational phase stiffness (helicity modulus), and a geometric diagnostic based on relational ball growth. In particular, we extract an effective geometric dimension from the scaling of low-cost accessibility balls, using a ball-growth relation of the form $⟨B\left(r\right)⟩ ~ r^{d_{eff}}$, revealing a clear monotonic hierarchy between normal, fragile superconducting, and noise-robust superconducting—like regimes. This demonstrates that superconducting-like behaviour in the present framework corresponds not only to percolation and phase alignment, but also to a qualitative reorganization of relational geometry. Robustness is tested via finite-size comparison between 8 × 8, 12 × 12 and 16 × 16 lattice realizations. Within this framework, normal and superconducting-like behavior arise from the same underlying relational mechanism and differ only in the structural stability of connectivity, coherence, and geometric accessibility under fluctuations. The aim of this work is structural rather than material-specific: we do not reproduce detailed experimental phase diagrams or microscopic pairing mechanisms, but identify minimal relational conditions under which low-dissipation, phase-coherent transport can emerge as a generic organizational regime of constrained relational systems. Full article

The Janus monolayers have recently attracted substantial interest due to their unique asymmetric structures and intriguing physical properties. In this work, we explore the thermoelectric properties of the Janus monolayer ZrBrI, using first-principles calculations and Boltzmann transport theory. We demonstrate that the system maintains good dynamic and thermal stability, as evidenced by the absence of imaginary phonon modes and small lattice fluctuation at a higher temperature of 600 K. The hybrid functional calculations reveal that the monolayer exhibits a relatively small indirect gap of 1.22 eV, and the energy bands near the conduction band minimum exhibit double degeneracy with weak dispersions, which is very beneficial for enhancing the n-type power factor. Meanwhile, a relatively lower lattice thermal conductivity is found due to strong lattice anharmonicity caused by the antibonding state and the symmetry breaking of the structure. Collectively, a larger ZT value of 3.9 at 600 K can be realized for the n-type Janus monolayer ZrBrI at an optimal concentration of $1.89\times {10}^{13} {\mathrm{cm}}^{-2}$, highlighting its promising thermoelectric application in the intermediate temperature region. Full article

Due to their unique structures, intriguing electronic properties, and potential applications across various fields, Janus materials have attracted extensive attention from the science community. However, the thermal transport properties of Janus systems are less known so far, especially regarding lattice thermal conductivity (LTC). In this work, we establish an accurate machine learning potential by which the phonon Boltzmann transport equation can be iteratively solved to readily predict the LTC of Janus WXY (X, Y = S, Se, Te) monolayers. It is found that the LTC for all three systems decreases monotonically with increasing temperature. Among them, the WTeSe monolayer exhibits the lowest LTC, which can be traced back to the competition between the contributions of phonon group velocity and relaxation time. Interestingly, we demonstrate that the effect of four phonon scattering plays an important role in accurately determining the LTC of these Janus monolayers. Our work also provides an alternative way of effectively predicting the LTC of systems with low symmetry and/or large size. Full article

Sol–gel processing provides an unusually controllable route to nanoporous solids, making silica aerogels the leading reference systems for extremely low thermal conductivity due to their high porosity, nanoscale pore sizes, and tunable solid frameworks. Under near-ambient conditions, thermal transport is multi-scale and multiphase, arising primarily from coupled solid conduction through the skeletal network and gas conduction within the pore space. Accordingly, aerogel design has emphasized suppressing solid-phase transport by reducing network connectivity, increasing tortuosity, and enhancing boundary scattering, while also limiting gaseous conduction through the control of pore size and gas pressure. This critical review provides an integrated overview of these mechanisms and the theory-to-experiment toolbox used to quantify the separate and combined contributions of the solid and gas phases to the effective thermal conductivity. We link key structural and environmental parameters (porosity, pore size distribution, density, backbone morphology, and pressure) to dominant transport regimes and the assumptions embedded in common models. Classical approaches, including effective-medium and percolation-based models, are assessed alongside phonon-scaling descriptions that incorporate characteristic length scales. Particular attention is given to the Knudsen effect and pressure-sensitive gas-conduction models, which are central to interpreting performance at atmospheric conditions and under vacuum or low-pressure operation. This review highlights inconsistencies across datasets and modeling practices, identifies persistent knowledge gaps, and outlines practical directions toward processable structure–property guidelines for manufacturing aerogels with targeted thermal performance, with regard to conduction-dominated heat transport mechanisms. Full article

To address the long-standing bottleneck of inherent trade-off between thermoelectric performance and mechanical stability in pure In₂O₃ thermoelectric materials, this study puts forward a novel optimization route by innovatively adopting Yb₂O₃ as the dopant, pioneering the dual regulation of defect engineering and electronic structure reconstruction to achieve synchronous thermoelectric–mechanical property synergy, which breaks the limitation of traditional single-property doping modification for oxide thermoelectrics. For electrical transport, Yb³⁺ induces oxygen vacancy donor defects to boost carrier concentration, and targeted orbital hybridization narrows the band gap and elevates density of states near the Fermi level, synergistically lifting conductivity and offsetting the weakened Seebeck coefficient to optimize power factor with he maximum power factor improved from 1.83 μWm⁻¹K⁻² to 5.67 μWm⁻¹K⁻². For thermal transport, doping-induced lattice distortion and multi-scale defect system build intensive phonon scattering centers, sharply suppressing lattice thermal conductivity and lowering total thermal conductivity. This synergistic optimization pushes the maximum ZT value to 0.358, a remarkable breakthrough for In₂O₃-based materials. Meanwhile, Yb₂O₃ doping reinforces Vickers hardness via lattice distortion strengthening and defect bonding enhancement, eliminating the inherent performance trade-off. This work verifies Yb₂O₃ doping as a highly efficient strategy, offering solid theoretical basis and practical guidance for developing high-performance, high-stability oxide thermoelectric materials for practical applications. Full article

Efficient heat dissipation is crucial for semiconductor devices; however, conventional thermal management materials often cannot meet practical demands because of inadequate thermal conductivity and mismatched coefficients of thermal expansion with semiconductor materials. In this study, we develop a synergistic process integrating magnetron sputtering and annealing to fabricate a composition-controllable Cr/Cr₃C₂ composite interlayer on diamond surfaces. By regulating the annealing temperature from 700 to 1100 °C, three key parameters of the Cr/Cr₃C₂ composite interlayer can be tailored: the thickness varies from ~200 to 800 nm, the Cr/Cr₃C₂ fraction is adjustable, and the surface roughness ranges from 33.3 to 61.6 nm. In the current research, the sample that was annealed at 900 °C for 2 h exhibited the highest coating uniformity, with carbide coverage exceeding 98% and no discernible porosity. This optimized annealing process produces an interlayer with robust coverage, moderate thickness (~300 nm), and low surface roughness (Ra = 33.3 nm), thereby markedly enhancing interfacial bonding and thermal-transport performance. The resulting composite achieves a maximum thermal conductivity of 605.27 W·m⁻¹·K⁻¹, corresponding to 211% of the experimentally measured value for the uncoated sample. Analyses combining the diffusion mismatch model and experimentation indicate that the enhancement originates from improved phonon spectral matching and increased interfacial adhesion energy. This work provides processing guidance for precise interface engineering in high-thermal-conductivity diamond/copper composites. Full article

With the intensification of the energy crisis and environmental issues, thermoelectric conversion technology has become a research focus due to its ability to directly convert thermal and electrical energy. β-Cu₂Se thermoelectric materials have garnered considerable attention owing to their distinctive physical and chemical characteristics. However, their practical implementation is hindered by the inherent imbalance between electrical and thermal transport properties. In this work, β-Cu₂Se/SnSe composite thermoelectric materials were successfully synthesized via a facile and scalable in situ compositing strategy by introducing SnSe micro-flakes as the secondary phase. The results demonstrate that the introduced SnSe secondary phase effectively modulates the carrier concentration and enhances the density-of-states effective mass through the energy filtering effect and resonant energy level regulation, thereby significantly optimizing the electrical transport properties. Meanwhile, the abundant heterointerfaces formed between the β-Cu₂Se matrix and introduced SnSe secondary phase induce intense phonon scattering, which efficiently suppresses the lattice thermal conductivity of the β-Cu₂Se/SnSe composites. Benefiting from the synergistic optimization of electrical and thermal transport behaviors, the β-Cu₂Se/5 mol% SnSe composite sample achieves a maximum figure of merit (ZT) value of ~0.51 at 750 K, which represents a 70% enhancement compared with the pristine β-Cu₂Se and a 60% improvement compared with the direct composite sample. This study provides a simple and effective in situ composite strategy for designing and synthesizing high-performance thermoelectric materials. Full article

Experimental results suggest a feasible strategy for tuning the superconducting properties of MgB₂ through the incorporation of an electroluminescent inhomogeneous phase. By introducing GaP electroluminescent inhomogeneous phases into MgB₂, the effects of emission intensity variation on the sample structure, superconducting transition temperature, electrical transport behavior, and magnetic properties were systematically investigated. The results show that, at a fixed GaP addition level, the superconducting transition temperature T_c increases steadily from 38.2 K to 39.6 K with increasing emission intensity of the inhomogeneous phase, corresponding to a maximum enhancement of approximately 1.4 K. Meanwhile, the zero-resistance temperature shifts upward synchronously, indicating that the entire superconducting transition region moves toward higher temperatures. Raman measurements show that the peak position and linewidth of the E_2g phonon mode evolve systematically with emission intensity, while the electron–phonon coupling parameter λ exhibits a trend consistent with that of T_c. In addition, the nanoscale dispersed distribution of the GaP inhomogeneous phase, together with the interface/defect structures it introduces, appears to promote sample densification and enhance flux pinning, resulting in an increase in the critical current density J_c by approximately 69% at 20 K in self-field and an enhancement of the irreversibility field H_irr by about 31.5%. These results suggest that, beyond the effect of static inhomogeneous-phase incorporation, the luminescence-activated state under bias excitation is likely involved in modulating the superconducting response of MgB₂. This work provides a new experimental perspective for synergistically regulating the properties of conventional superconductors through the combined effects of inhomogeneous phases and excited states. Full article