Polycrystalline hafnia-based thin films exhibit mixed ferroelectric (FE), antiferroelectric (AFE), and dielectric (DE) behavior, with switching characteristics strongly influenced by microstructure and phase distribution. Here, we develop a unified grain-resolved three-dimensional phase-field framework for metal-insulator-metal capacitors that simultaneously captures ferroic phase characteristics in realistic polycrystalline microstructures by explicitly incorporating grain topology and crystallographic orientation. Antipolar sublattice kinetics are represented via the coupled evolution of macroscopic and staggered polarization order parameters. All thermodynamic and kinetic parameters are calibrated to experimental P-E hysteresis loops and held fixed across all simulations. The results show that phase fractions primarily determine hysteresis character, while vertical segregation of AFE- and FE-rich regions systematically reduces the effective coercive field (Ec) under identical electrical loading. Grain-resolved analysis reveals that this reduction arises from microstructure-assisted switching pathways and electrostatic coupling between layers. These findings demonstrate that vertical phase arrangement provides a viable strategy to engineer switching behavior in hafnia-based ferroic capacitors and highlight the importance of explicit microstructural resolution for quantitative phase-field modeling.

ABSTRACT Hafnia‐based thin films used in metal–insulator–metal capacitors often exhibit mixed phases: ferroelectric (FE), antiferroelectric (AFE), and dielectric (DE). A theoretical framework linking polycrystalline microstructure to ferroic switching in such mixed‐phase systems remains lacking. Here, we develop a three‐dimensional (3D) phase‐field model that resolves grain topology, and evolves coupled macroscopic and staggered polarization order parameters under self‐consistent electrostatics. In single‐layer films, FE–AFE proximity, rather than long‐range percolation, controls AFE switching. Vertical phase architecture provides a deterministic lever on the coercive field , decomposing it into structural and electrostatic contributions: , arising from interlayer gradient coupling and bound charges, respectively. The saturation electrostatic energy density emerges as the dominant predictor of MV/cm and . This shared dependence creates a trade‐off between and , defining a Pareto frontier that identifies the best‐balanced architecture. These findings establish vertical phase architecture as a design parameter to reduce in such films.

Ceria (CeO2) is a promising OER electrocatalyst owing to its facile redox chemistry, oxophilicity, and ability to form oxygen vacancies (Ovs). However, pristine CeO2 has low electrical conductivity, limiting its catalytic performance. Therefore, defect engineering and electronic-structure modulation are essential strategies. Herein, we propose a simple electrochemical deposition method to fabricate tantalum-doped CeO2 (Ta- CeO2), exploiting the multivalent states of tantalum (Ta) to enhance activity for the alkaline OER and anion exchange membrane water electrolysis (AEMWE). Ta incorporation promotes electron transfer from Ta to Ce, generating low-valent Ce3+ species and abundant Ovs, thereby improving electrical conductivity and OER activity. The Ta- CeO2 catalyst exhibits enhanced reaction kinetics over pristine CeO2 and IrO2, as evidenced by a reduced Tafel slope of 65.5 mV dec- 1 and a 184 mV overpotential at 10 mA cm- 2. A theoretical overpotential decrease from 1.69 V to 1.14 V is predicted by DFT calculations, stemming from a 0.35 eV band gap reduction and optimized adsorption energetics for OER intermediates upon Ta doping. Practical AEMWE tests show that Ta-CeO2 reaches 1 A cm-2 at 1.72 V and exhibits a 3.49% voltage increment over 100 h, confirming its long-term stability.

Incorporating metal nanoparticles (NPs) into metal–organic frameworks (MOFs) has become an essential strategy in catalysis, as the framework prevents aggregation, enhancing their stability and catalytic performance. In this study, silver...

Nanostructured transition metal oxides (NTMOs) have consistently piqued scientific interest for several decades due to their remarkable versatility across various fields. More recently, they have gained significant attention as materials employed for energy storage/harvesting devices as well as electronic devices. However, mass production of high-quality NTMOs in a well-controlled manner still remains challenging. Here, a universal, ultrafast, and solvent-free method is presented for producing highly crystalline NTMOs directly onto target substrates. The findings reveal that the growth mechanism involves the solidification of condensed liquid-phase TMO microdroplets onto the substrate under an oxygen-rich ambient condition. This enables a continuous process under ambient air conditions, allowing for processing within just a few tens of seconds per sample. Finally, it is confirmed that the method can be extended to the synthesis of various NTMOs and their related compounds.

Advancing the fundamental understanding and functional enhancement of two-dimensional (2D) materials is critical for the development of next-generation biosensors. In this work, we demonstrate an approach to modulate the physicochemical and electrochemical properties of ReS2 nanosheets through controlled low-energy nitrogen ion irradiation. By irradiating ReS2 nanosheets and depositing on screen-printed carbon electrodes at fluences of 1 x 10(16) and 3 x 10(16) ions/cm(2), we achieved precise defect engineering and surface tuning, as revealed by a relevant characterization technique including FESEM, TEM, XRD, Raman spectroscopy, XPS, and UV-Vis spectroscopy. Monte Carlo simulations provided mechanistic insights into ion-solid interactions and defect formation, while wettability studies confirmed the significant modulation of surface energy. Electrochemical analyses revealed that ion-beam-treated ReS2 exhibits markedly enhanced electrocatalytic activity, enabling sensitive and selective uric acid detection in physiological conditions (PBS, pH 7.4) with a broad linear range of concentrations and a detection limit of about 380 mu M. First-principles density functional theory calculations elucidated the underlying interaction mechanisms, highlighting improved uric acid adsorption and charge transfer dynamics on irradiated ReS2. This study not only provides a tunable platform to tailor 2D material properties via ion irradiation but also demonstrates its practical applicability in nonenzymatic electrochemical biosensing. These findings lay the groundwork for scalable, defect-engineered sensing technologies with potential across biomedical diagnostics and environmental monitoring.

Zinc metal powder (ZnMP) anodes present significant advantages over conventional zinc foil anodes in aqueous zinc-ion batteries (AZIBs), offering higher electrochemically active surface area and improved mass utilization. However, the 3D morphology of ZnMP particles poses challenges for crystallographic control, as their random orientations and large surface areas intensify hydrogen evolution reactions (HER), corrosion, and dendritic growth. Here, a dual-functional etching strategy using trifluoroacetic acid (TFA) is reported to selectively modify ZnMP surfaces and enrich thermodynamically stable (002) crystal planes. Upon dissociation, TFA releases H+ ions that preferentially etch high-energy facets, while CF3COO- anions selectively adsorb onto (002) planes, forming protective layers that stabilize the etching process. This treatment produces a distinctive stepped hexagonal morphology enriched in (002) planes that mitigates parasitic reactions and promotes uniform zinc deposition. The TFA-modified ZnMP (TFA@ZnMP) electrodes exhibit remarkable stability, operating for over 1000 h in symmetric cells. In practical 4 x 3 cm2 pouch cells paired with V2O5 cathodes, the electrodes retain 79.8% of their capacity after 1000 cycles at 10 A g-1. Density functional theory calculations and phase-field modeling confirm the preferential ion adsorption mechanism and its contribution to enhanced electrochemical performance. These findings establish this surface-engineering strategy as a scalable pathway for high-performance AZIBs.

Carbon dioxide (CO2) is a major greenhouse gas that poses serious environmental and health risks. Converting CO2 into valuable chemicals or fuels offers a sustainable solution to reducing fossil fuel dependence. Metal-organic frameworks (MOFs) are efficient catalysts in CO2 cycloaddition due to their porosity, nitrogen-rich ligands, and dual Lewis acid-base active sites, enhancing catalytic efficiency and enabling efficient CO2 utilization. Therefore, we designed a stable microporous MOF with a nitrogen-rich ligand. This activated MOF (1') demonstrates exceptional stability and high surface area, which is effective for the adsorption of CO2 molecules into its pore. The use of 1' efficiently converts CO2 and epoxides into cyclic carbonates under moderate conditions, exhibiting an excellent catalytic performance. Catalyst 1' showed outstanding catalytic activity even after a fourth cycle with a minimal loss of its efficiency. Furthermore, the catalytic performance of 1' was also tested in the Friedel-Crafts alkylation of indole with β-nitrostyrene in toluene using 1' as a catalyst. The solid retained its activity over four cycles, with unchanged integrity and morphology. Additionally, wide substrate scopes were achieved for both of the catalytic reactions under optimized conditions. These findings highlight the potential of nitrogen-rich MOFs as sustainable catalysts for CO2 conversion and valuable chemical synthesis.

Transition-metal dichalcogenides (TMDs) are a novel class of quantum materials with significant potential in spintronics, optoelectronics, valleytronics, and optovalleytronics. TMDs exhibit strong spin-orbit coupling, enabling efficient spin-charge interconversion, which makes them ideal candidates for spin-orbit torque-driven spintronic devices. In this study, we have investigated the spin-to-charge conversion through ferromagnetic resonance in MoS2/Cu/Co-Fe-B heterostructures with varying Cu spacer thicknesses. The conversion efficiency, quantified by the spin Hall angle, has been enhanced by an order of magnitude due to Cu intercalation. Magneto-optic Kerr effect microscopy has confirmed that Cu does not significantly modify the magnetic domains, indicating its effectiveness in decoupling MoS2 from Co-Fe-B. This decoupling preserves the spin-orbit coupling (SOC) of MoS2 by mitigating the exchange interaction with Co-Fe-B, as proximity to localized magnetization can alter the electronic structure and the SOC. First-principles calculations have revealed that Cu intercalation notably enhances the spin Berry curvature and spin Hall conductivity, contributing to the increased spin Hall angle. This study demonstrates that interface engineering of ferromagnet-TMD-based heterostructures can achieve higher spin-to-charge conversion efficiencies, paving the way for advancements in spintronic applications.

In this study, we have developed a biodegradable Mg-Zn alloy with good strength and elongation. Various Mg alloys have been developed over the years because of their excellent properties and biodegradability. However, their limited elongation and rapid corrosion limit their widespread use. In this study, a Mg-3 wt.

The energy storage performance of aqueous Zn‐ion batteries (AZIBs) is heavily influenced by the condition of the Zn metal anode. While using Zn metal powder (ZnMP) with a larger surface area, as opposed to Zn metal foil, can enhance the energy density of AZIBs, it also introduces surface‐related stability challenges. The increased surface area of ZnMP leads to more severe side reactions induced by free water and protruding dendrite growth, negatively impacting long‐term cyclability. To address these issues, Ag nanosheets (AgNSs) of controlled size are uniformly coated onto ZnMP via a simple galvanic replacement reaction (GRR) between Ag and Zn. Additionally, trisodium citrate dihydrate (TCD) is used as a stabilizer (a metal‐chelating agent) to regulate the GRR reaction rate. The slower reaction rate introduced by TCD ensures uniform and even deposition of AgNSs over the surface of ZnMP. The resulting AgNS‐coated ZnMP (Ag@ZnMP) anodes exhibit superior electrochemical properties, including higher energy densities, reduced hydrogen evolution, and improved cycling. A Ag@ZnMP symmetric cell demonstrates outstanding operational stability, maintaining performance for over 800 h at a current density of 2 mA cm −2 and a capacity of 1 mAh cm −2 . Furthermore, a Ag@ZnMP||MnO 2 full‐cell substantially enhances overall battery performance.

Rare-earth-based double perovskite (DP) X-ray scintillators have gained significant importance with low detection limits in medical imaging and radiation detection owing to their high light yield (LY) and remarkable spatial resolution. Herein, we report the synthesis of 3D double perovskite (DP) crystals, namely, Cs2NaGdCl6 and Tb3+-Cs2NaGdCl6 using hydrothermal reaction. Cs2NaGdCl6 DP single crystals exhibited a blue self-trapped exciton (STE) emission at 470 nm under ultraviolet (265 nm) excitation with a photoluminescence quantum yield (PLQY) of 8.4%. Introducing Tb3+ ions into Cs2NaGdCl6 has resulted in quenching of STE emission and enhancing green emission at 549 nm attributed to the D-5(4) -> F-7(5) transition of Tb3+, suggesting efficient energy transfer (ET) from STE to Tb3+. This ET process is evidenced by the appearance of Tb3+ bands in the excitation spectra of the host, the shortening of the STE lifetimes in the presence of Tb3+ ions, and the enhancement of PLQY (72.6%). Furthermore, Cs2NaGdCl6:5%Tb3+ films of various thicknesses (0.1-0.6 mm) were synthesized and their X-ray scintillating performance has been examined. The Cs2NaGdCl6:5%Tb3+ film with 0.4 mm thickness has exhibited an excellent linear response to the X-ray dose rate with a low detection limit of 41.32 nGy(air) s(-1), an LY of 39,100 photons MeV-1, and excellent radiation stability. Benefiting from the strong X-ray excited luminescence (XEL) of Cs2NaGdCl6:5%Tb3+, we developed a Cs2NaGdCl6:5%Tb3+ X-ray scintillator screen with a least thickness (0.1 mm), exhibiting remarkable imaging ability with a spatial resolution of 10.75 lp mm(-1). These results suggest that Cs2NaGdCl6:Tb3+ can be a potential candidate for low-dose and X-ray imaging applications.

We report the record-high remanent polarization value (2P r ~55 μC/cm 2 ) at an ultra-low operating voltage (0.5 V) with effective 3 nm hafnium zirconium oxide (HZO) capacitors. This exceptional ferroelectric property is achieved at a back-end-of-line (BEOL) compatible temperature below 400°C. Moreover, our devices demonstrate configurable ferroelectric saturation characteristics, ensuring reliable and reproducible switching polarization states $(\mathrm{P}_{\text{sw}})$ . These results potentially allow the design of novel ferroelectric device circuitry. This study highlights the feasibility of extremely low-power ferroelectric applications beyond 0.5 V operation in BEOL.

Transition metal dichalcogenides (TMDs) are a novel class of quantum materials with significant potential in spintronics, optoelectronics, valleytronics, and opto-valleytronics. TMDs exhibit strong spin-orbit coupling, enabling efficient spin-charge interconversion, which makes them ideal candidates for spin-orbit torque-driven spintronic devices. In this study, we investigated the spin-to-charge conversion through ferromagnetic resonance in MoS2/Cu/CoFeB heterostructures with varying Cu spacer thicknesses. The conversion efficiency, quantified by the spin Hall angle, was enhanced by an order of magnitude due to Cu intercalation. Magneto-optic Kerr effect microscopy confirmed that Cu did not significantly modify the magnetic domains, indicating its effectiveness in decoupling MoS2 from CoFeB. This decoupling preserves the spin-orbit coupling (SOC) of MoS2 by mitigating the exchange interaction with CoFeB, as proximity to localized magnetization can alter the electronic structure and SOC. First-principles calculations revealed that Cu intercalation notably enhances the spin Berry curvature and spin Hall conductivity, contributing to the increased spin Hall angle. This study demonstrates that interface engineering of ferromagnet/TMD-based heterostructures can achieve higher spin-to-charge conversion efficiencies, paving the way for advancements in spintronic applications.

This work comprehensively represents multi-particle finite element simulations for powder compaction, including examining representative volume element (RVE) size, friction effects, and particle distribution. The analysis provides valuable insights into the correlation between RVE size and relative density, facilitating a comprehensive understanding of the sensitivity of process parameters to relative density. Furthermore, the research investigates the impact of particle size distribution. Moreover, the study investigates the influence of friction between powder particles and the die wall. Results demonstrate that increased friction leads to a significant reduction in relative density.

Lead-free halide perovskite-based X-ray scintillators with high light yield (LY) and low detection limit (LOD) have become a growing subject of research interest due to their promising application in a wide range of areas, from security to healthcare. Herein, a modified hot injection method is employed to synthesize Mn(II)-doped Cs2NaBiCl6 double perovskite nanocrystals (DPNCs) and to examine their scintillating properties for application in X-ray imaging and detection. The Mn(II)-doped Cs2NaBiCl6 DPNCs exhibit a broad orange photoluminescence (PL) band at 586 nm with a PL quantum yield of 10.6%, attributed to the T-4(2g)(4G) -> (6)A(1g)(6S) transition of Mn2+. Temperature-dependent PL and time-resolved PL spectra of 4.04% Mn(II)-doped Cs2NaBiCl6 demonstrate that the orange emission intensity initially reaches a maximum and subsequently decreases, while the decay lifetimes monotonically decrease with increasing temperature. This inconsistency can be due to the effect of the [MnCl6](4-) octahedra and electron-phonon coupling at elevated temperatures. Further, 0.05 mm thick Cs2NaBiCl6:4.04%Mn@poly(methyl methacrylate) scintillator film is synthesized with an LY of 28,350 photons MeV-1 and a LOD of 45.2 nGy(air) s(-1). Additionally, this film demonstrates good X-ray imaging performance with a spatial resolution of 14.76 line pairs (lp) mm(-1) and shows exceptional stability under prolonged X-ray exposure.

We have developed an aluminum nitride (AlN) manufacturing method that operates below the melting point of aluminum. To examine the nucleation and growth mechanisms of AlN during the synthesis process, we used a variety of characterization techniques, including high-resolution transmission electron microscopy and rapid Fourier transform, which highlighted the development of its single-crystal and polycrystalline forms. The microstructural investigation showed that nitridation began with forming AlN shells on the surface of aluminum particles. Subsequently, volume nitridation occurred by transforming a single aluminum particle into either polycrystalline AlN with a columnar structure or single-crystal AlN. In addition, various interesting morphologies were observed during the microstructural investigation of low-temperature synthesized AlN, including truncated dodecahedrons, nanowires, particles, pillars, plates, and other polyhedral shapes. The study's microstructural findings provide crucial data on the AlN particle formation process, offering valuable insights expected to deepen understanding and expand the applications of AlN. Therefore, the consequence of this study is expected to make a meaningful contribution to understanding the formation mechanism of the particle type of AlN.

In this study, multi-particle finite element simulations in powder compaction were performed to analyze the effects of the size of the representative volume element (RVE), the number of elements per particle, and particle size distribution. Simulation parameters were calibrated to accurately predict the relative density of compacts derived from two types of powders. The influence of RVE size across four mixtures was examined to obtain its relationship with relative density. The impacts of particle size distribution and element number per particle were studied. The results indicate a decline in relative density with increased element size. Moreover, a genetic algorithm is employed to determine the optimum mixture composition yielding the highest relative density at 1400 MPa.

The rising atmospheric CO2 levels necessitate the development of effective materials for its mitigation. Utilization of adsorbent materials for the reversible physisorption of CO2 has a significantly less impact. Recognizing this need, herein, we present a nitrogen-rich, aqua-stable, Ag(0)-nanoparticle-doped metal-organic framework (MOF) designed for the irreversible chemical conversion of CO2 into valuable fine chemicals. We demonstrate two sustainable pathways for CO2 fixation, utilizing the catalyst, 1 '@Ag NPs. The designed catalyst facilitates the cyclization of propargylic amines and alcohols under ambient temperature and pressure conditions. Remarkably, this is the first MOF-based catalyst that allows for quantitative conversion of propargylic amines into 2-oxazolidinones at room temperature with atmospheric CO2 pressure. The process successfully transforms various propargylic amines and alcohols into 2-oxazolidinones and alpha-alkylidene cyclic carbonates under the CO2 atmosphere. Additionally, the catalyst shows excellent recyclability, maintaining its activity and structural integrity across multiple reuse cycles. Control experiments revealed that the catalytic efficiency of 1 '@Ag NPs is attributed to the highly exposed alkynophilic Ag(0) sites on its pore walls. Computational studies further elucidate the mechanistic pathway for CO2 fixation. This work highlights the potential of 1 '@Ag NPs to enhance environmental sustainability by converting CO2 into valuable bioactive chemicals under mild conditions.