Search Results (270)

In this study, we present a comprehensive theoretical analysis of modifications in the physical and chemical properties of MoSe₂ upon the introduction of substitutional transition metal impurities, specifically, Ti, V, Cr, Fe, Co, Ni, Cu, W, Pd, and Pt. Wet systematically calculated the adsorption enthalpies for various representative analytes, including O₂, H₂, CO, CO₂, H₂O, NO₂, formaldehyde, and ethanol, and further evaluated their free energies across a range of temperatures. By employing the formula for probabilities, we accounted for the competition among molecules for active adsorption sites during simultaneous adsorption events. Our findings underscore the importance of integrating temperature effects and competitive adsorption dynamics to predict the performance of highly selective sensors accurately. Additionally, we investigated the influence of temperature and analyte concentration on sensor performance by analyzing the saturation of active sites for specific scenarios using Langmuir sorption theory. Building on our calculated adsorption energies, we screened the catalytic potential of doped MoSe₂ for CO₂-to-methanol conversion reactions. This paper also examines the correlations between the electronic structure of active sites and their associated sensing and catalytic capabilities, offering insights that can inform the design of advanced materials for sensors and catalytic applications. Full article

In this study, high-energy milled (HEM) samples of natural phosphorites from Estonian deposits were investigated. The activation was performed via planetary mill with Cr-Ni grinders with a diameter of 20 mm. This method is an ecological alternative, since it eliminates the disadvantages of conventional acid methods, namely the release of gaseous and solid technogenic products. The aim of the study is to determine the changes in the structure to follow the solid-state transitions and the isomorphic substitutions in the anionic sub-lattice in the structure of the main mineral apatite in the samples from Estonia, under the influence of HEM activation. It is also interesting to investigate the influence of HEM on structural-phase transformations on the structure of impurity minerals-free calcite/dolomite, pyrite, quartz, as well as to assess their influence on the thermal behavior of the main mineral apatite. The effect of HEM is monitored by using a complex of analytical methods, such as chemical analysis, powder X-ray diffraction (PXRD), wavelength-dispersive X-ray fluorescence (WD-XRF) analysis, and Fourier-transformed infrared (FTIR) analysis. The obtained results prove the correlation in the behavior of the studied samples with regard to their quartz content and bonded or non-bonded carbonate ions. After HEM activation of the raw samples, the following is established: (i) anionic isomorphism with formation of A and A-B type carbonate-apatites and hydroxyl-fluorapatite; (ii) solid-phase synthesis of calcium orthophosphate-CaHPO₄ (monetite) and dicalcium diphosphate-β-Ca₂P₂O₇; (iii) enhanced chemical reactivity by approximately three times by increasing the solubility via HEM activation. The dry milling method used is a suitable approach for solving technological projects to improve the composition and structure of soils, increasing soil fertility by introducing soluble forms of calcium phosphates. It provides a variety of application purposes depending on the composition, impurities, and processing as a soil improver, natural mineral fertilizer, or activator. Full article

TiVCr-based alloys are well-explored body-centered cubic (BCC) materials for hydrogen storage applications that can potentially store higher amounts of hydrogen at moderate temperatures. The challenge remains in optimizing the alloy-hydrogen stability, and several transition elements have been found to support the reduction in the hydride stability. In this study, Ni and Nb transition elements were incorporated into the TiVCr alloy system to thoroughly understand their influence on the (de)hydrogenation kinetics and thermodynamic properties. Three different compositions, (TiVCr)₉₅Ni₅, (TiVCr)₉₀ Ni₁₀, and (TiVCr)₉₅Ni₅Nb₅, were prepared via arc melting. The as-prepared samples showed the formation of a dual-phase BCC solid solution and secondary phase precipitates. The samples were characterized using hydrogen sorption studies. Among the studied compositions, (TiVCr)₉₀Ni₁₀ exhibited the highest hydrogen absorption capacity of 3 wt%, whereas both (TiVCr)₉₅Ni₅ and (TiVCr)₉₀Ni₅Nb₅ absorbed up to 2.5 wt% hydrogen. The kinetics of (de)hydrogenation were modeled using the JMAK and 3D Jander diffusion models. The kinetics results showed that the presence of Ni improved hydrogen adsorption at the interface level, whereas Nb substitution enhanced diffusion and hydrogen release at room temperature. Thus, the addition of Ni and Nb to Ti-V-Cr-based high-entropy alloys significantly improved the hydrogen absorption and desorption properties at room temperature for gas-phase hydrogen storage. Full article

Lanthanide perovskite materials are promising candidates for supercapacitor applications. In this study, a series of La_1−xCa_xCrO₃ (x = 0–0.2) materials were prepared by sol-gel method, incorporating bivalent ions calcium at A-site. La_0.85Ca_0.15CrO₃ exhibited the lowest charge transfer resistance and highest specific surface area. At 1 A/g, La_0.85Ca_0.15CrO₃ achieved a maximum specific capacitance of 306 F/g, about 2.3 times higher than that of the LaCrO₃ (133 F/g). Based on the observed data, a mechanism involving oxygen anion charge storage during the charging-discharging process is proposed. After 5000 long cycle, the coulomb efficiency of the electrode remains above 94%. These results demonstrate that Ca-substituted compounds exhibit significant potential for A-site engineering in supercapacitor applications. Full article

Milk powder is a key nutritional alternative to breastfeeding, but its thermal properties, which vary with temperature, can affect its quality and shelf life. However, there is little information about the physical and chemical properties of powdered milk in several countries. This dataset contains the result of an analysis of the aflatoxins, macroelement and microelement concentrations, oxidative stability, and fatty acid profile of infant formula milk powder. The concentrations of Al, As, Ba, Cd, Co, Cr, Cu, Fe, Mg, Mn, Mo, Ni, Pb, Se, V, and Zn in digested powdered milk samples were quantified through inductively coupled plasma optical emission spectrometry (ICP OES). Thermogravimetry (TG) and differential scanning calorimetry (DSC) were used to estimate the oxidative stability of infant formula milk powder, while the methyl esters of the fatty acids were analyzed by gas chromatography. Most milk samples showed significant concentrations of As (0.5583–1.3101 mg/kg) and Pb (0.2588–0.0847 mg/kg). The concentrations of aflatoxins G2 and B2 are below the limits established by Brazilian regulatory agencies. The thermal degradation behavior of the samples is not the same due to their fatty acid compositions. The data presented may be useful in identifying compounds present in infant milk powder used as a substitute for breast milk and understanding the mechanism of thermal stability and degradation, ensuring food safety for those who consume them. Full article

Background: Postmenopausal women face a higher risk of obesity and related chronic diseases. While lifestyle interventions improve cardiometabolic health and physical function, their effects on cognitive function remain understudied, especially in diverse populations. This study examined the impact of a lifestyle intervention combining caloric restriction and exercise on cognitive function in a diverse sample of postmenopausal women with overweight or obesity and functional limitations. Methods: This study represents a secondary analysis of a previously conducted pilot trial, in which 34 participants were randomly assigned to a 24-week intervention: (i) caloric restriction plus exercise (CR + E; n = 17) or (ii) educational control (EC; n = 17). In the CR + E group, participants engaged in group-based weight management focused on caloric restriction and three weekly exercise sessions, including walking and lower-body resistance training. The EC group attended monthly health education lectures. Changes in cognitive scores were assessed using the Digit Symbol Substitution Test (DSST) and the Controlled Oral Word Association (COWA) test. Additionally, we explored the correlation between changes in cognitive scores and physical function in the CR + E group. Results: In the CR + E group, DSST scores significantly improved compared to the EC group (p < 0.05). There were no significant changes in COWA scores for either group compared to their baseline value or between groups. Furthermore, changes in DSST or COWA were not significantly correlated with changes in walking speed or physical function. Conclusions: The preliminary results of this study suggest that CR + E may improve complex attention in functionally limited postmenopausal women with overweight or obesity but does not appear to significantly affect verbal fluency. Full article

To utilize garbage fly ash (GFA) as a resource, this research proposes a method for preparing GFA with higher reactivity through carbonation and applies it to the production of foamed concrete. The effects of CO₂-cured GFA substitution rate and foam volume on slump flow, rheological properties, mechanical strength, thermal conductivity, water absorption rate, and water resistance coefficient of foam concrete are clarified. The results show that an increase in the CO₂-cured GFA substitution rate from 0 to 100% improves the slump flow by 10.8%~34.5% and decreases the plastic viscosity by 4.8%~36.4% and yield stress by 5.6%~28.1%. The higher carbonized GFA substitution rate can prolong the initial setting time with the largest amplitude of 30.4%. In addition, increasing the CO₂-cured GFA substitution rate improves the mechanical strengths, water resistance, thermal conductivity, and solidification of heavy metals. When the CO₂-cured GFA substitution rate is 100%, the 28-day compressive strength, 28-day flexural strength, water absorption rate, water resistance coefficient, thermal conductivity, leached Zn, and leached Cr of foam concrete are 18 MPa, 3.6 MPa, 20.7%, 0.46, 0.69 W·m⁻¹·K⁻¹, 9.4 × 10⁻⁵ mg/mL, and 8.6 × 10⁻⁵ mg/mL, respectively. Moreover, more foam volume improves the fresh-mixed performance of foam concrete while reducing the mechanical strength, water resistance property, thermal conductivity, and solidification of heavy metals. It is found that the technical approach for preparing foamed concrete containing CO₂-cured GFA with 40% foam volume can achieve its large-scale use. Full article

316L stainless steel is widely employed in various industrial sectors, including shipbuilding, offshore plants, high-temperature/high-pressure (HTHP) piping systems, and hydrogen infrastructure, due to its excellent mechanical stability, superior corrosion resistance, and robust resistance to hydrogen embrittlement. This study presents 316L stainless steel alloys fabricated via hot isostatic pressing (HIP), conducted at 1300 °C and 100 MPa for 2 h, incorporating Cr₂N powder and an optimized Ni/Mn ratio based on the nickel equivalent (Ni_eq). During HIP, Cr₂N decomposition yielded a uniformly refined, dense austenitic microstructure, with enhanced corrosion resistance and mechanical performance. Corrosion resistance was evaluated by potentiodynamic polarization in 3.5 wt.% NaCl after 1 h of OCP stabilization, using a scan range of −0.25 V to +1.5 V (Ag/AgCl) at 1 mV/s. Optimization of the Ni/Mn ratio effectively improved the pitting corrosion resistance and mechanical strength. It is cost-effective to partially substitute Ni with Mn. Of the various alloys, C13Ni-N exhibited significantly enhanced hardness (~30% increase from 158.3 to 206.2 HV) attributable to nitrogen-induced solid solution strengthening. E11Ni-HM exhibited the highest pitting corrosion resistance given the superior PREN value (31.36). In summary, the incorporation of Cr₂N and adjustment of the Ni/Mn ratio effectively improved the performance of 316L stainless steel alloys. Notably, alloy E11Ni-HM demonstrated a low corrosion current density of 0.131 μA/cm², indicating superior corrosion resistance. These findings offer valuable insights for developing cost-efficient, mechanically robust corrosion-resistant materials for hydrogen-related applications. Further research will evaluate alloy resistance to hydrogen embrittlement and investigate long-term material stability. Full article

The search for stable, lead-free perovskite materials is critical for developing efficient and environmentally friendly energy solutions. In this study, machine learning methods were applied to predict the bandgap and formation energy of double perovskites, aiming to identify promising photovoltaic candidates. A dataset of 1053 double perovskites was extracted from the Materials Project database, with 50 feature descriptors generated. Feature selection was carried out using Pearson correlation and mRMR methods, and 23 key features for bandgap prediction and 18 key features for formation energy prediction were determined. Four algorithms, including gradient-boosting regression (GBR), random forest regression (RFR), LightGBM, and XGBoost, were evaluated, with XGBoost demonstrating the best performance (R² = 0.934 for bandgap, R² = 0.959 for formation energy; MAE = 0.211 eV and 0.013 eV/atom). The SHAP (Shapley Additive Explanations) analysis revealed that the X-site electron affinity positively influences the bandgap, while the B″-site first and third ionization energies exhibit strong negative effects. Formation energy is primarily governed by the X-site first ionization energy and the electronegativities of the B′ and B″ sites. To identify optimal photovoltaic materials, 4573 charge-neutral double perovskites were generated via elemental substitution, with 2054 structurally stable candidates selected using tolerance and octahedral factors. The XGBoost model predicted bandgaps, yielding 99 lead-free double perovskites with ideal bandgaps (1.3~1.4 eV). Among them, four candidates are known compounds according to the Materials Project database, namely Ca₂NbFeO₆, Ca₂FeTaO₆, La₂CrFeO₆, and Cs₂YAgBr₆, while the remaining 95 candidate perovskites are unknown compounds. Notably, X-site elements (Se, S, O, C) and B″-site elements (Pd, Ir, Fe, Ta, Pt, Cu) favor narrow bandgap formation. These findings provide valuable guidance for designing high-performance, non-toxic photovoltaic materials. Full article

Electrical transport in 2D materials exhibits unique behaviors due to reduced dimensionality, broken symmetries, and quantum confinement. It serves as both a sensitive probe for the emergence of coherent electronic phases and a tool to actively manipulate many-body correlated states. Exploring their interplay and interdependence is crucial but remains underexplored. This review integratively cross-examines the atomic and electronic structures and transport properties of van der Waals-layered crystals ZrTe₃, 2H-TaS₂, and Cr₂Si₂Te₆, providing a comprehensive understanding and uncovering new discoveries and insights. A common observation from these crystals is that modifying the atomic and electronic interface structures of 2D van der Waals interfaces using heteroatoms significantly influences the emergence and stability of coherent phases, as well as phase-sensitive transport responses. In ZrTe₃, substitution and intercalation with Se, Hf, Cu, or Ni at the 2D vdW interface alter phonon–electron coupling, valence states, and the quasi-1D interface Fermi band, affecting the onset of CDW and SC, manifested as resistance upturns and zero-resistance states. We conclude here that these phenomena originate from dopant-induced variations in the lattice spacing of the quasi-1D Te chains of the 2D vdW interface, and propose an unconventional superconducting mechanism driven by valence fluctuations at the van Hove singularity, arising from quasi-1D lattice vibrations. Short-range in-plane electronic heterostructures at the vdW interface of Cr₂Si₂Te₆ result in a narrowed band gap. The sharp increase in in-plane resistance is found to be linked to the emergence and development of out-of-plane ferromagnetism. The insertion of 2D magnetic layers such as Mn, Fe, and Co into the vdW gap of 2H-TaS₂ induces anisotropic magnetism and associated transport responses to magnetic transitions. Overall, 2D vdW interface modification offers control over collective electronic behavior, transport properties, and their interplays, advancing fundamental science and nanoelectronic devices. Full article

Regionally metamorphosed, Neoproterozoic stratiform baryte deposits near Aberfeldy in the Grampian Highlands of Scotland, UK, contain barium-poor and barium-rich micas in the host rocks and mineralized strata, respectively. The barium-rich micas include muscovite, biotite, phlogopite, and chromium-bearing muscovite. They occur in schistose metasediments and metabasites, in barium-feldspar rocks, and in small amounts in baryte rock. An extensive study of micas in a range of lithologies using electron-probe micro-analysis found up to 10.86 wt% BaO in muscovite, 5.46 wt% in biotite, and 15.70 wt% in Ba-Cr muscovite, the latter containing up to 9.27 wt% Cr₂O₃. Compositions are comparable with Ba- and Ba-Cr-micas in other metamorphosed Sedimentary Exhalative deposits and barium-rich metasediments worldwide. In one baryte rock sample, disseminated crystals of an exotic Ba-V-Cr mica contain up to 12.33 wt% BaO and 10.82 wt% V₂O₃, compositionally similar to Ba-V micas in the Hemlo lode gold deposit, Ontario. Ba²⁺ incorporation is mainly by coupled substitution with Al³⁺ for K⁺ + Si⁴⁺ in the tetrahedral site. The extent of phengitic (Tschermakitic) substitution is typical of micas in amphibolite-facies metasediments. Similar Fe:Mg ratios in coexisting muscovite and biotite reflect partitioning of iron into sulphides and metamorphic equilibration, with rare exceptions in fine-grained rocks that exhibit millimetre-scale disequilibrium. Full article

In recent years, domestic research on the ion substitution behavior and chromaticity of the mineral composition of “Ya’an Green” remains insufficient, while there is almost no relevant research on “Ya’an Green” abroad. In this study, X-ray powder diffraction (XRD), electron probe microanalysis (EPMA), infrared spectroscopy (IR), ultraviolet–visible spectroscopy (UV-Vis), and colorimetry were employed. The results indicate that the green and yellow matrices of “Ya’an Green” are primarily composed of muscovite, with rutile also present in the yellow matrix. In contrast, the white–green samples are mainly composed of quartz, with muscovite as a secondary mineral. Additionally, it was observed that the (004) crystal plane of muscovite exhibits a peak shift to lower 2θ angles, attributed to the substitution of Al³⁺ by ions with larger radii, such as Ba²⁺, Cr³⁺, and Fe²⁺, leading to an increase in unit cell parameters and a consequent shift in the peak to lower wavenumbers. The main elements of “Ya’an Green” are Al, Si, and K, with minor elements including Na, Fe, and Cr. Furthermore, Mg²⁺, Ca²⁺, Ti⁴⁺, Cr³⁺, and Fe²⁺ in the samples can substitute for Al³⁺ through isomorphic substitution. The infrared spectrum of muscovite in the ‘Ya’an Green’ sample shows three typical absorption peaks, 422 cm⁻¹ and 513 cm⁻¹ caused by Si-O bending vibration, 697 cm⁻¹ and 837 cm⁻¹ caused by Si-O-Al vibration, 948 cm⁻¹ caused by O-H bending vibration, and 3647 cm⁻¹ caused by O-H stretching vibration. The peak at 837 cm⁻¹ exhibits varying degrees of shift due to the substitution of Al³⁺ by ions with larger radii. The ultraviolet–visible spectra display two broad absorption bands at 422 nm and 615 nm, which are caused by Cr³⁺ transition, indicating that Cr is the chromogenic element responsible for the green color. A correlation was observed between the Cr³⁺ content and the hue angle h in “Ya’an Green” samples: the higher the Cr³⁺ content, the closer the hue angle is to 136^°, resulting in a darker green color, while lower Cr³⁺ content leads to a deviation from the dark green hue. This study establishes for the first time the correlation between the mineral composition of ‘Ya’an Green’ and its chromatic parameters and explores the linear relationship between its color and the number of color-causing elements and elemental substitution, which provide data support and theoretical models for the study of the color of seal stones. Full article

The automotive and aerospace industries increasingly rely on lightweight, high-strength materials to improve fuel efficiency, making the joining of dissimilar metals such as aluminum and steel both beneficial and essential. However, a major challenge in these joints is the formation of brittle intermetallic compounds (IMCs) at the interface, even when using low heat-input solid-state welding methods like friction stir welding (FSW). Furthermore, IMC growth at elevated temperatures significantly limits the service life of these joints. In this study, an intermediate layer of stainless steel was deposited on the steel surface prior to FSW with aluminum. The resulting Al–Steel joints were subjected to heat treatment at 400 °C and 550 °C to investigate IMC growth and its impact on mechanical strength, with results compared to conventional joints without the intermediate layer. The intermediate layer significantly suppressed IMC formation, leading to a smaller reduction in mechanical strength after heat treatment. Joints with the intermediate layer achieved their highest strength (350 MPa) after heat treatment at 400 °C, while conventional joints exhibited their highest strength (225 MPa) in the as-welded condition. At 550 °C, both joint types experienced a decline in strength; however, the joint with the intermediate layer retained a strength of 100 MPa, whereas the conventional joint lost its strength entirely. This study provides an in-depth analysis of the role of IMC growth in joint strength and demonstrates how the intermediate layer enhances the thermal durability and mechanical performance of Al–Steel joints, offering valuable insights for their application in high-temperature environments. Full article

Disposing of waste tyres in landfills poses significant environmental hazards, making recycling a crucial alternative. Rubberised concrete has been found to exhibit lower density and better thermal insulation performance than conventional concrete. In order to maximise the potential of thermal insulation of rubberised concrete, this study investigates the mechanical and thermal properties of foamed rubberised polypropylene fibre concrete (FRPFC). FRPFC was produced using a mix of crumb rubber (CR) granules, polypropylene fibres, and foam, targeting a density of 800 kg/m³, with CR substituting sand at varying levels. Compressive strength, flexural strength, splitting tensile strength, and thermal conductivity of FRPFC were evaluated. The results demonstrate that increasing CR granule content enhances compressive strength due to reduced porosity from lower foam usage. For instance, compressive strength improved by 55% (2.64 to 4.10 MPa) as CR granule content increased from 0% to 80%. Similarly, flexural strength and splitting tensile strength increased by 55% (1.61 MPa to 2.49 MPa) and 39% (0.41 MPa to 0.57 MPa), respectively, when CR content rose from 0% to 100% at a water-to-cement ratio of 0.50. Furthermore, thermal conductivity decreased by 34% (0.3608 W/mK to 0.2376 W/mK) when sand was fully replaced with CR granules, showcasing improved thermal insulation. Statistical analysis using ANOVA confirmed that the crumb rubber content significantly influences the mechanical and thermal properties of FRPFC, with higher CR content (80% and 100%) leading to superior performance. These findings highlight FRPFC’s potential as an environmentally sustainable and thermally efficient construction material, contributing to enhanced mechanical properties compared to conventional foamed polypropylene fibre concrete. Full article

The ZrCo hydrogen storage alloy is a relatively good hydrogen isotope carrier applied in the National Thermonuclear Fusion Reactor. However, the intrinsic disproportionation characteristics of ZrCo alloy reduces its cyclic service life and limits its further application. To address this issue, Zr_0.8Ti_0.2Co alloy is developed and exhibits good anti-disproportionation performance than pure ZrCo. Nevertheless, Zr_0.8Ti_0.2Co suffers from relatively poor hydrogen absorption kinetics. In this study, the effects of Cr substitution on its microstructure and hydrogen storage performance are investigated. Zr_0.8Ti_0.2Cr_xCo_1−x (x = 0, 0.05, 0.1, 0.15) samples are composed of the ZrCo main phase. After Cr substitution, the second phases of CoZr₂ and TiCr₂ Laves phases appear. With the increase in Cr content, the lattice constant and unit cell volume of the Zr_0.8Ti_0.2Co alloy increase. Meanwhile, the hydrogen absorption incubation time of the Zr_0.8Ti_0.2Co alloy is shortened, and the activation performance is enhanced, which is attributed to the catalytic effect of the Laves second phases. The enthalpy of hydrogen absorption of the Zr_0.8Ti_0.2Co alloy increases, and the stability of the hydride is enhanced with increasing Cr addition. Zr_0.8Ti_0.2Cr_0.05Co_0.95 demonstrates excellent hydrogen desorption kinetics while maintaining robust anti-disproportionation performance. The element substitution and the composition design are effective approaches to improving the comprehensive hydrogen storage performance of ZrCo-based alloys, which provides guidance for its further application. Full article