Search Results (1,942)

Magnetic photonic crystal microspheres (MPCMs) have emerged as a versatile platform for intelligent sensing and display applications, owing to their integration of magnetic actuation with structural coloration. However, their practical implementation is limited by a fundamental structural constraint: most reported MPCMs adopt anisotropic architectures, resulting in angle-dependent optical responses that require continuous magnetic alignment to maintain uniform coloration. Herein, we propose a different structural paradigm based on non-close-packed, optically isotropic MPCMs. Driven by electrostatic repulsion in solutions, monodisperse Fe₃O₄@tannic acid (TA) core–shell nanoparticles spontaneously assemble into non-close-packed amorphous colloidal arrays, also known as photonic glasses, which are subsequently immobilized within stimuli-responsive polymer networks via emulsification-assisted thermal polymerization. By integrating poly(2-hydroxyethyl methacrylate-co-N-vinylpyrrolidone) (HEMA–NVP) or poly(N-isopropylacrylamide) (PNIPAM) as responsive matrices, the resulting MPCMs exhibit sensitive solvent- or thermo-dependent optical responses. Crucially, structural isotropy ensures angle-independent coloration, eliminating the need for continuous magnetic alignment during optical readout. As evidenced by the unchanged structural color and reflection peak under various magnetic field orientations, this design effectively decouples optical sensing from magnetic actuation. The intrinsic free volume of the non-close-packed architecture allows for isotropic lattice expansion and contraction, leading to broad spectral tunability. Collectively, this work establishes a promising design framework for magnetic photonic microsensors. Full article

Vacancy-ordered double-perovskite Cs₂SnI₆ is known to be a good candidate for perovskite photovoltaics, as it is a light harvesting material which has potential both as an individual compound and as a component of a composite material. The compound is interesting due to being free of atom sites in B cationic positions, making the lattice “breathable” and giving it optoelectronic characteristics that vary with dopants. Here, antimony was examined as a possible heterovalent dopant with an ionic radius larger than that of Sn⁴⁺. In practice, it has been found that most of the materials are composites of Cs₂SnI₆ and Cs₃Sb₂I₉ phases. In the CsI–SnI₄–SbI₃ phase triangle, the melt crystallization process produced a layered (111)-oriented microstructure of crystallites with an increasing percentage of antimony. Two-dimensional perovskite materials look more promising in the decomposition of a solid solution to Cs₂SnI₆ and Cs₃Sb₂I₉ phases than in heterophase nucleation. The observed effect of (111)-oriented growth could be translated to other inorganic halides to form new oriented films or single crystals of perovskite materials. Diffuse reflectance spectroscopy showed an additional absorption shoulder in the NIR region for all groups of compounds, most likely induced by point defects in I sublattices of Cs₂SnI₆. Expanding the Cs₂SnI₆ absorption range to the NIR region could lead to new perspectives for its application. Full article

Laser assistance offers a promising pathway for high-efficiency and low-damage ultraprecision grinding for difficult-to-machine hard-brittle semiconductors. This study employs atomistic simulation to investigate the surface removal and subsurface damage mechanisms of C-, M-, and A-plane AlN workpieces during single-grit laser-assisted nanogrinding (LAG). The results indicate that LAG reduces material pileup, thereby decreasing the grit–workpiece contact area and grinding resistance. By leveraging laser-induced thermal effects to enhance atomic plastic flow, LAG evidently achieves a higher material removal rate than conventional grinding (CG). Grinding the C-plane along a <11–20> orientation yields the lowest surface roughness, although this improvement is not useful for the M- and A-planes. Tangential force increases linearly with grinding depth in both methods, but LAG exhibits a lower rate of increase. LAG consistently produces lower grinding forces and friction coefficients and results in lower dislocation densities in C- and A-plane AlN workpieces at nearly all grinding depths. The C-plane exhibits the thinnest damage layer, followed by the M-plane, with the A-plane the thickest. Increasing the laser power density lowers the grinding force and enhances the removal efficiency. Optimal power density minimizes subsurface damage and improves surface quality; however, excessive power density exacerbates damage. This work provides valuable insights for developing high-efficiency, low-damage LAG techniques for hard-brittle semiconductors. Full article

Two metallacyclic tetranuclear Fe(III) complexes, [{Fe₂(μ-O)(μ-RCOO)₂(tpon)}₂](BPh₄)₄ [R = Me (1), Ph (2)], where the flexible ditopic ligand tpon (N,N,N′,N′-tetrakis(2-pyridylmethyl)octane-1,8-diamine) links two μ-oxo-bis(μ-carboxylato) triple-bridged dinuclear units, have been prepared. Single-crystal X-ray diffraction establishes that both complexes adopt a 26-membered macrocyclic framework featuring an internal cavity capable of guest inclusion. Notably, incorporation of a monoatomic μ-oxo bridge enforces an outward orientation of the ligand alkyl chains, thereby suppressing the “zipper effect” observed in the previously reported Mn(II) analogue and facilitating the encapsulation of an acetone molecule. UV–vis absorption and diffuse-reflectance spectra confirm that the tetranuclear scaffold remains intact in both the solid state and in solution. These results demonstrate that modulating local coordination directionality via μ-oxo bridging is an effective strategy for controlling the global conformation and host–guest properties of large metallasupramolecular architectures. Full article

Directional solidification technology is the core process for manufacturing single-crystal blades in aero-engines, but transverse grain boundaries caused by the competitive growth of polycrystals severely degrade blade performance. To gain a deeper understanding of polycrystalline competitive growth behavior, this study investigates the competitive growth of polycrystals during directional solidification under natural convection based on the phase field and lattice Boltzmann coupling model. By adjusting the solutal expansion coefficient, grain configuration, and pulling velocity, the influence of the flow field on polycrystalline competitive growth is analyzed. The results indicate that changes in the solutal expansion coefficient affect the dendritic competition process and outcome, particularly for dendrites with larger favorably oriented (FO) angles, which are more likely to be eliminated at higher solutal expansion coefficients. Additionally, grain configurations with greater orientation differences between adjacent dendrites are more sensitive to changes in the solutal expansion coefficient, whereas configurations with smaller orientation differences are less affected. It was also found that as the pulling velocity increases, the primary dendrite arm spacing decreases and the growth direction of the dendrites deflects towards the temperature gradient direction. This leads to a reduction in vortices at the dendrite tips and grain boundaries, thereby decreasing the overall flow field intensity. During dendrite growth, solute is rejected from the solid phase, creating a concentration gradient between the dendrite tips and the liquid region. This induces convection in the liquid phase. The interaction between the flow field and the solute concentration in the liquid phase causes the flow field strength and solute concentration to exhibit periodic fluctuations. Full article

First-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation for the exchange-correlation functional is crucial, as it strongly affects the accuracy of DFT calculations. This study compares the performance capabilities of three approximations on the energetics, mechanical and electronic properties, and crystal structure of NaAlP₂O₇, which is an insulator with a wide band gap that suppresses its electronic conductivity. Two of these approximations are based on Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA) and the other on the strongly constrained and appropriately normed (SCAN) meta-GGA. We explore these materials as a contribution to the development of new solid electrolytes (SEs) for sodium-ion batteries (NIBs), which have the potential to mitigate challenges related to lifecycle, safety, and low ionic conductivity. The performance of these batteries largely emanates from the extraordinary demand for high-performing energy storage technologies. This study revealed that PBEsol accurately predicted lattice parameters that closely aligned with experimental values. However, r2SCAN provided the most reliable predictions of the structural and electronic properties of the NaAlP₂O₇ solid electrolyte compared to PBE and PBEsol. Findings demonstrated that the material is structurally, mechanically, electronically, and thermodynamically stable, but exhibits vibrational instability, which may scatter ions and reduce ionic conductivity due to the presence of imaginary frequencies. Our results highlight the importance of selecting appropriate functionals for solid electrolyte DFT computations. The r2SCAN functional appears to be a promising choice for calculating NaAlP₂O₇ properties. Full article

X-ray free-electron lasers (XFELs) have revolutionized structural biology by enabling “diffraction-before-destruction” and capturing the ultrafast dynamics of life. However, the intrinsic sparsity and noise of XFEL diffraction snapshots, often complicated by multi-lattice overlaps, create a formidable computational bottleneck that limits data utilization and structural fidelity. Here, we present MCDPS-SFX, a robust indexing framework based on a reference-based, whole-pattern matching principle integrated with parallelized iterative refinement. By exhaustively sampling orientation space and progressively rejecting outliers, MCDPS-SFX significantly outperforms legacy algorithms—more than doubling crystal yields in heterogeneous datasets (e.g., 21,807 vs. 8792 for MOSFLM)—and achieves highly competitive yields comparable to state-of-the-art indexers, such as extracting over 90,000 lattices in the lysozyme benchmark. We demonstrate its efficacy on standard benchmarks and technically demanding G-protein-coupled receptor (GPCR) systems, including the rhodopsin–arrestin complex and the glucagon receptor. MCDPS-SFX consistently produces high-quality data statistics, enabling the high-resolution visualization of functionally critical, flexible regions such as phosphorylated receptor tails. Our results provide a powerful tool for enhancing the scientific output of XFEL experiments, offering a robust alternative for maximizing information recovery from weakly diffracting or overlapping crystalline samples. Full article

We studied experimentally and computationally the structures and optical properties of sulfur (S), selenium (Se) and tellurium (Te) ring clusters. We encapsulated S, Se and Te into AFI, MOR, CHA and LTA zeolites via vapor adsorption or high-pressure injection from melt and studied Raman and optical absorption spectra (RS and OAS, respectively) of zeolite single crystals with incorporated S, Se and Te ring clusters. Importantly, strict orientation of the rings in zeolite crystals allowed us to study the polarization/orientation dependency of ring RS and OAS. The obtained experimental spectra are found to be in agreement with density functional theory results (DFT using the PBE0 functional and def2-TZVP basis sets) for S₈, Se₆, Se₈, Se₁₂, Te₆ and Te₈ ring molecules. The agreement is especially good for Te rings, while for S and Se rings harmonic frequency scaling factors are required. The S and Se rings display light-induced effects, which we attribute to the presence of conical intersections between their ground and excited electronic states, resulting in isomerization and subsequent fragmentation. We consider this effect using the Se₆ ring example. This phenomenon is important for understanding photostructural changes not only in chalcogen clusters but also in bulk materials such as amorphous selenium. Full article

Metal–organic frameworks (MOFs) are a versatile class of hybrid crystalline materials that have emerged as promising candidates for a broad range of applications. γ-cyclodextrin MOFs (γ-CD-MOFs) represent an innovative subgroup of MOFs constructed from “edible” γ-CD ligands coordinated with biocompatible metal ions to form an extended porous structure. Owing to their unique characteristics such as their “green” origin, biodegradability, and biocompatibility they became a promising platform for drug delivery applications. Structurally, γ-CD-MOF possess a body-centered cubic structure with dual-mode porosity, enabling the simultaneous encapsulation of hydrophilic and hydrophobic drugs. Such structural features contribute to high loading capacity, tunable release behavior, and enhanced stability of incorporated drugs. In this review, we comprehensively discuss the structural features of γ-CD-MOF, synthesis strategies, crystals size and morphology control, activation and drying techniques, and drug encapsulation approaches. We further address computational and simulation approaches used to predict and optimize drug-framework interactions, as well as post- synthetic modifications aimed at enhancing stability and functionality. The diverse pharmaceutical applications of γ-CD-MOFs are examined, including the delivery of small molecules, macromolecules, multi-drug systems, and emerging pulmonary formulations. Additionally, we examine biocompatibility and safety considerations and current limitations related to aqueous stability, industrial-scale production, and reproducibility. Finally, this review highlights recent progress and underlines future perspectives, emphasizing innovations such as fast drug-loaded MOF formation via spray-drying, co-delivery strategies, and vaccine-oriented formulations. Together, these insights highlight the potential of γ-CD-MOFs to shape the next generation of multifunctional drug delivery systems across interdisciplinary fields. Full article

The CALIPSO V4.10 5 km cloud-layer product contains a small yet influential fraction of low-confidence and “unknown” cloud-type labels, which constrains its effectiveness in climatological analyses and limits its utility for downstream Earth system applications. To improve the practical usability and completeness of these observations, this study develops a multilayer perceptron (MLP)-based refinement framework using global summer daytime CALIPSO data from 2006–2021. High-confidence cloud samples (76% of the dataset), defined as cases with high Feature Type QA and high Ice/Water Phase QA, were used as the reliable supervision subset to train the MLP model using 11 geolocation-, optical-, and microphysics-related variables, including cloud optical depth, cloud thickness, depolarization ratio, and color ratio. The trained model was subsequently applied to a separately defined low-confidence cloud subset (~5% of the dataset), consisting of cases with high Feature Type QA but low Ice/Water Phase QA, of which over 60% were originally labeled as “unknown”, to generate probabilistic assignments of three cloud types: ice clouds, water clouds, and oriented ice crystals. Evaluation using withheld high-confidence samples indicates a strong level of agreement with operational CALIPSO classifications (~94.99%). Moreover, the refined low-confidence results exhibit physically coherent vertical structural characteristics consistent with established cloud thermodynamic regimes. It is emphasized that the proposed framework does not establish an independent physical truth beyond CALIOP’s measurement capability; instead, it provides a physically consistent and statistically robust approach to improving the completeness and practical usability of CALIPSO cloud-type products for large-scale scientific and modeling applications. Full article

This study quantifies how confinement changes the orientational phase space of proteins by comparing hanging-drop (HD) with Langmuir–Blodgett (LB) conditions within a unified probabilistic framework grounded in structural data from the Protein Data Bank (PDB). For each protein, principal moments of inertia are computed from atomic coordinates, trace-normalized, and used to define a geometry-based benchmark for the probability of occupying a predefined productive-orientation set. In parallel, a Hamiltonian-weighted probability is obtained within a classical statistical–mechanical treatment by reconstructing the orientational distribution over the polar–azimuthal domain under a fixed global confinement protocol. The analysis is carried out on a ten-protein panel spanning diverse sizes and anisotropies, and the HD→LB contrast is characterized through probability gains, distributional distances, and an energy-basin decomposition that distinguishes basin depth from basin measure. Under identical parameterization, LB globally produces higher productive-orientation probabilities than HD across all proteins, establishing a uniform direction of the confinement effect while preserving protein-dependent magnitudes. The inertia-based benchmark exhibits broader dispersion in LB/HD amplification, whereas the Hamiltonian construction yields a more regular cross-protein gain, consistent with LB acting as a global reweighting of orientational phase space rather than a protein-specific re-tuning. By integrating PDB-derived structural descriptors with a statistical–mechanical operator, the framework provides a transparent bridge between molecular geometry and confinement-driven ordering and offers a compact basis for comparing crystallization-relevant confinement protocols across structurally heterogeneous proteins. Full article

Understanding pressure-induced isosymmetric phase transitions in molecular crystals requires consideration of both structural and thermodynamic factors, particularly in hydrogen-bonded systems. In this work, periodic density functional theory (DFT) calculations were employed to investigate the pressure-dependent behavior of L-serine and to elucidate the origin of its experimentally observed phase transition between Phase I and Phase IV. Geometry optimizations performed at ambient pressure and 8.8 GPa reproduce the compression of the crystal lattice and the pressure-driven stabilization of Phase IV. However, no spontaneous reorientation of the hydroxyl groups is observed, indicating that the transition is not accessible within a purely static framework. To further explore the stability of the system, a series of modified crystal structures with different hydroxyl group orientations was generated and analyzed, revealing a complex energy landscape at ambient conditions that becomes significantly simplified under compression. Phonon calculations within the quasi-harmonic approximation demonstrate that the experimentally observed Phase I structure is not stabilized by enthalpy but by vibrational entropy, whose contribution increases with temperature. These results show that the phase transition in L-serine is governed by an interplay between lattice energy, hydrogen-bond rearrangement, and vibrational effects, and highlight that an accurate description of polymorphic stability in such systems requires inclusion of both static and dynamic contributions. Full article

To address the issues of high cutting temperatures and severe tool wear during titanium alloy machining, this study proposes a hybrid surface modification strategy combining micro-textures and multicomponent titanium nitride (TiN)-based coatings on cemented carbide tools. Using YG8 cemented carbide as the substrate, micro-dimple textures were fabricated by fiber laser, and three coatings with different architectures (TiAlSiN, TiSiN/TiAlN, and TiSiN/TiAlSiN/TiAlN) were deposited via multi-arc ion plating technology. Based on a two-factor (texture diameter and texture spacing) and three-level orthogonal experiment, the evolution behaviors of surface morphology, phase composition, and mechanical properties of the textured multicomponent TiN-based coatings were systematically characterized and comparatively analyzed. The results reveal that: compared to the monolithic-structured TiAlSiN coating, the TiSiN/TiAlSiN/TiAlN and TiSiN/TiAlN composite coatings with multilayered composite structures can effectively relieve the residual stress inside the film–substrate system, and significantly suppress the phenomena of coating cracking and localized spallation caused by irregular protrusions of the recast layer at the micro-texture edges. X-ray diffraction (XRD) and crystallite size analyses indicate that the amorphous Si₃N₄ phase promoted by the Si element in the composite coatings effectively impedes the growth of TiN columnar crystals, achieving significant grain refinement. Mechanical property tests confirm that the existence of multicomponent composite interfaces effectively hinders dislocation movement. Among them, the textured TiSiN/TiAlSiN/TiAlN composite coating exhibits the optimal comprehensive performance; its microhardness, nanohardness, and H/E ratio (characterizing the resistance to plastic deformation) are increased by 17.94%, 8%, and approximately 45%, respectively, compared to those of the textured TiAlSiN coating. This study deeply elucidates the synergistic strengthening and toughening mechanisms between micro-texture parameters and the internal structures of the coatings, providing important theoretical guidance and experimental data support for the surface design of long-lifespan tools oriented towards the high-efficiency machining of titanium alloys. Full article

The large-scale generation of industrial waste salts (IWSs) across sectors such as coal chemical, pesticide, pharmaceutical, and dye manufacturing has raised increasing environmental and regulatory concerns. These IWSs often exhibit complex physicochemical profiles—featuring high concentrations of inorganic salts, persistent organic pollutants, and trace heavy metals—that pose significant challenges for both safe disposal and resource recovery. This review provides a comprehensive and pollutant-oriented overview of industrial waste salts, focusing on their sector-specific characteristics, dominant contaminant types, and tailored treatment strategies. Removal pathways for organic matter (e.g., thermal decomposition, advanced oxidation) and inorganic impurities (e.g., precipitation, ion exchange) are systematically analyzed, followed by technical pathways for salt separation based on crystallization and membrane processes. Resource utilization routes for major salt components, particularly NaCl and Na₂SO₄, are critically assessed in terms of technical feasibility, impurity tolerance, and end-use compatibility. The emergence of reclaimed salt quality standards and sector-specific impurity thresholds reflects a paradigm shift from purity-based to performance-based reuse evaluation. Finally, the review highlights future priorities including adaptive impurity control, downstream-specific salt grading, and enforceable regulatory frameworks to ensure the safe, scalable, and circular deployment of reclaimed salts in industrial systems. This study supports the coordinated advancement of control technologies and reuse standards, enabling the transformation of waste salts from environmental liabilities to secondary resources. Full article

The selection of deformation mechanisms in hexagonal close-packed (HCP) metals is strongly influenced by both crystallographic orientation and macroscopic deformation constraints. In commercially pure titanium, plastic deformation under constrained loading conditions involves a complex interplay between dislocation slip and deformation twinning, whose respective activation cannot be fully described by classical stress-based criteria. In this study, the mechanical origin of slip and twinning variant selection in commercially pure titanium subjected to plane strain compression is investigated experimentally. Plane strain compression is used as a canonical loading condition representative of constrained deformation paths encountered in sheet metal forming. Interrupted in-situ electron backscatter diffraction is combined with slip trace and twin variant analyses to identify the active deformation mechanisms at the grain scale. Resolved shear stress calculations show that stress-based criteria provide a necessary first-order condition for the activation of both slip and twinning systems. While the Schmid factor reasonably predicts part of the observed slip activity, it fails to uniquely determine the selection of active twinning variants. A kinematic analysis reveals that twinning variant selection is governed by the compatibility between the deformation induced by twinning and the macroscopic strain constraints imposed by plane strain compression. Only variants whose deformation accommodates compression along the loading axis, extension along the free in-plane direction, and minimal strain along the constrained in-plane direction are preferentially activated. These results demonstrate that deformation mechanism selection in HCP titanium under constrained loading conditions results from a combined effect of resolved shear stress and kinematic compatibility. The proposed framework provides a physically grounded basis for interpreting deformation-induced texture evolution and offers clear perspectives for the development of crystal plasticity models incorporating twinning under complex strain paths. Full article