Search Results (48)

This study employs first-principles calculations combined with the Special Quasirandom Structure (SQS) technique to investigate the impact of three interstitial elements C, N, and O, on the mechanical properties and stacking fault energy (SFE) of NiCoCr medium-entropy alloys. The results indicate that non-metallic O, C, and N tend to occupy octahedral interstitial sites, which can effectively release stress concentration and enhance the strength and deformability of the material. Differential charge density analysis shows that the dissolution of C, N, and O significantly alters the surrounding electronic environment, strengthening the interaction between solute atoms and metal atoms, thereby hindering dislocation glide and increasing the strength and hardness of the material. Elastic property analysis indicates that NiCoCr alloys doped with C, N, and O exhibit good ductility and anisotropic characteristics. Furthermore, the study of stacking fault energy reveals that the doping with C, N, and O can significantly increase the stacking fault energy of NiCoCr alloys, thereby optimizing their mechanical properties. These findings provide theoretical evidence for the design of advanced high-entropy alloys that combine high strength with good ductility. Full article

The half-Heusler (HH) compound NbCoSn, with 18 valence electrons, is a promising thermoelectric (TE) material due to its favourable electrical properties and excellent thermal and chemical stability. Enhancing its TE performance typically involves doping and microstructure engineering. In this study, Ni was introduced into NbCoSn to form NbCoNi_xSn (x = 0–1), and the effects of Ni content on the microstructure and TE properties were systematically investigated. At low doping levels (x ≤ 0.05), Ni occupies interstitial sites, forming NbCoNi_xSn solid solutions. At higher concentrations (x > 0.05), full-Heusler (FH) secondary phases emerge, resulting in HH–FH composites. The introduction of Co/Ni interstitials enhances TE performance by creating in-gap electronic states and increasing phonon scattering through point defects. A clear structural transition from HH to FH phases is observed with increasing Ni content. The highest figure of merit, ZT ≈ 0.52 at 975 K, was obtained for NbCoNi_0.05Sn, comparable to the best values reported for this system. Full article

This work provides a comprehensive investigation into the synergistic effects of zirconium and oxygen on the microstructural evolution, high-temperature oxidation resistance, and mechanical properties of γ-phase Ti52AlxZr alloys (x = 0, 0.5, 1, and 2 at.%) under systematically controlled oxygen concentrations. Unlike prior studies that have examined these alloying elements in isolation, this study uniquely decouples the contributions of interstitial (oxygen) and substitutional (zirconium) solutes by employing low (LOx) and high (HOx) oxygen levels. Alloys were synthesized via vacuum arc melting and subsequently subjected to homogenization annealing at 1250 °C for 100 h to ensure phase and microstructural stability. Characterization techniques including scanning electron microscopy (SEM), X-ray diffraction (XRD), and electron backscatter diffraction (EBSD) were employed to elucidate phase constitution and grain morphology. Zirconium addition was found to stabilize the γ-TiAl matrix, suppress α₂-phase formation, and promote grain coarsening in LOx specimens. Conversely, elevated oxygen concentrations led to α₂-phase precipitation along grain boundaries. Mechanical testing, comprising Vickers hardness and uniaxial compression at ambient and elevated temperatures (800 °C), revealed that both zirconium and oxygen significantly enhanced strength and hardness, with Ti52Al2Zr delivering optimal mechanical performance. Moreover, zirconium substantially improved oxidation resistance by promoting the formation of a thinner, adherent Al₂O₃ scale while simultaneously inhibiting TiO₂ growth. Collectively, the findings demonstrate the critical role of zirconium in engineering advanced γ-TiAl-based intermetallics with superior high-temperature structural integrity and oxidation resistance. Full article

Mn²⁺ doped metal halide that can be grown by a facile solution reaction is a promising low-cost afterglow material. However, the afterglow mechanism is still elusive. Using a facile method to modulate afterglow time is still to be explored. In this work, we reveal that the afterglow of Cs₂Na_0.2Ag_0.8InCl₆:y%Mn can be significantly modulated by Mn²⁺ concentration. We propose that replacing Ag⁺ with Mn²⁺ leads to the appearance of interstitial Ag⁺, which temporally store the photogenerated electrons (${\mathrm{A}\mathrm{g}}^{+}+{\mathrm{e}}^{-}\to \mathrm{A}\mathrm{g}$). After the removal of excitation, the gradual recombination between residual holes and stored electrons [${\mathrm{h}}^{+}+\left({\mathrm{A}\mathrm{g}}^{+}+{\mathrm{e}}^{-}\right)\to \mathrm{h}\mathsf{\nu }+{\mathrm{A}\mathrm{g}}^{+}$] explains the afterglow. However, excessive Mn²⁺ doping at interstitial sites does not bring about more interstitial Ag⁺ but instead introduces nonradiative traps. Therefore, as the Mn²⁺ concentration increases, the afterglow time increases from 350 s to 530 s and then decreases to 230 s, reaching a maximum at y = 40. Thus, a dynamic optical information storage and encryption application is demonstrated based on the modulated afterglow time. Full article

The rapid growth of the dairy sector requires advanced monitoring tools to ensure sustainable practices that benefit the environment, economy, and human health. Current monitoring devices often lack multi-parametric capabilities, limiting their ability to provide comprehensive data on critical chemical and biochemical parameters. To address this challenge, this work presented the integration of a real-time multi-parametric device with sensors for pH, temperature, nitrate, and nitrite, providing a comprehensive solution to dairy cattle health monitoring. This solution included an electrochemical platform, Portable Unit for Lab-on-Site Electrochemistry (PULSE), and an application for data processing and display. In-house fabricated flexible gold-printed electrodes demonstrated accurate detection of nitrite and nitrate when integrated with the PULSE, achieving sensitivities of 6.32 $\mathsf{\mu }$A/ppm/${\mathrm{cm}}^2$ in artificial interstitial fluid and 1.92 $\mathsf{\mu }$A/ppm/${\mathrm{cm}}^2$ in phosphate buffered saline, respectively. The PULSE achieved 65.83% and 58.3% lower limits of detection in phosphate buffered saline than a benchtop potentiostat, for nitrate and nitrite, respectively, along with a 24.5% increase in nitrite sensitivity, enhancing its ability to detect lower analyte concentrations. pH sensing was carried out with a commercial screen-printed electrode coated with a layer of iridium oxide. The pH was tested in ruminal complex fluid, obtaining a pH sensitivity of −59.63 mV/pH and an accuracy of 98.9%. These findings highlighted the potential of this technology as an effective tool for dairy cattle health monitoring and its deployment in real-world scenarios. Full article

Zeta potential testing, Fourier infrared spectroscopy, and total organic carbon analysis were employed in this manuscript to explore the flocculation mechanism of polyacrylamide (PAM) on slurry with a high content of polycarboxylate ether (PCE). Through the combination of assessments of chemical bond shifts, adsorption indicators, and intrinsic viscosity of high-molecular-weight polymer systems, the microscale flocculation mechanisms of different PAM dosages in cement suspensions were elucidated, showcasing stages of “adsorption–lubrication–entanglement”. Initially (PAM < 0.3%), with PAM introduction, the polymer primarily underwent adsorption interactions, including hydrogen bonding between the ester group, amine group, and water molecules; chelation between the ester group and Ca²⁺ and Al³⁺ on the cement surface; and bridging between PAM’s long-chain structure and cement particles. As the PAM content increased, the cement particles’ adsorption capacity saturated (PAM < 0.67%). The entropy loss of polymer conformation could not be offset by adsorption energy, leading to its exclusion from the interface and depletion attractive forces. Slurry movement shifted from inter-particle motion to high-molecular-weight polymer sliding in interstitial fluid, forming a lubrication effect. With further PAM content no less than 0.67%, the polymer solution reached a critical entanglement concentration, and the contact of the rotation radius of the long-chain molecules led to entanglement domination. By introducing bridging adsorption, depletion attraction, and entanglement forces, the cohesion of cement-based polymer suspensions was subsequently determined. The results showed a linear correlation between cohesion and PAM concentration raised to powers of 0.30, 1.0, and 0.75 at different interaction stages, and a multiscale validation from microscopic flocculation mechanisms to macroscopic performance was finally completed through a comparative analysis with macroscopic anti-washout performance. Full article

This study presents a novel method to enhance the biocompatibility of decellularized porcine aortic segments while preserving their mechanical properties and histological structure. Detergent-decellularized aortic segments were treated with modified globular chitosan (Novochizol™) at varying concentrations (0.5%, 1%, 2%, and 3%) by sonication and subsequently subjected to mechanical testing. To further improve cell infiltration, blind-ended laser channels were created within the decellularized segments. The modified grafts were then seeded with porcine vascular interstitial cells in vitro for 7 days or implanted into the thoracic aorta of minipigs for 30 days. Histological analysis was performed at each stage of the study. Impregnation with Novochizol™ significantly increased the specific strength (from 0.97 ± 0.19 MPa to 4.99 ± 2.43 MPa) and Young’s modulus (from 0.73 ± 0.06 MPa to 14.66 ± 7.14 MPa) of the decellularized aortic segments. Histological examination confirmed the preservation of the connective tissue matrix’s morphological structure. Optimal modification conditions were identified as a 30 min sonication in a 1% Novochizol™ solution at 25 °C. A 35 ms continuous laser treatment was sufficient to create a 1 mm deep blind-ended channel, thereby promoting the seeding of vascular interstitial cells within the acellular graft, as confirmed by implantation in minipigs. Full article

Significant agro-industrial waste is produced during the winemaking process, including grape stalks, which are a rich source of the valuable biopolymer holocellulose that can be utilized for biotechnological processes. The purpose of this study was to delignify grape stalks in order to extract holocellulose. Then Lactobacillus plantarum (LP) was immobilized in the interstitial spaces of holocellulose and then coated with natural polymers (chitosan, Ch; and alginate, Al) to create the Holo-LP/Ch/Al complex. A physicochemical analysis of the system revealed strong bacterial immobilization and stability. The efficiency of the complex in adsorbing ochratoxin A (OTA) from wine model solutions was assessed using a Box–Behnken design under various pH, time, and concentration conditions. The results showed that at pH 3.0, 75.39 min, and a complex concentration of 43.82 mg mL⁻¹, the best OTA removal (53.68%) took place. Because of its physicochemical interactions, the complex showed improved OTA adsorption in acidic environments. This study demonstrates the potential of biopolymeric systems based on holocellulose for reducing mycotoxin contamination in beverages and stabilizing bacterial cells. These results offer a viable way to increase food safety and value winemaking by-products. Full article

Interstitial diffusion is important for radiation defect evolution in zirconium alloys. This study employed molecular dynamics simulations to investigate interstitial diffusion in α-Zr and its alloys with 1.0 at.% Nb and 1.0 at.% Sn using a variety of interatomic potentials. Pronounced differences in diffusion anisotropy were observed in pure Zr among the employed potentials. This was attributed to the considerable differences in migration barriers among the various interstitial configurations. The introduction of small concentrations of Nb and Sn solute atoms was found to significantly influence diffusion anisotropy by either directly participating in the diffusion process or altering the chemical environment around the diffusing species. Based on the moderate agreement of interstitial energetics in pure Zr, accurately describing interstitial diffusion in Zr alloys is expected to be more complex. This work underscores the importance of the careful validation and selection of interatomic potentials and highlights the need to understand the effects of solute atoms on interstitial diffusion. Full article

The elemental segregation behaviors and interactions between point defects and symmetrical tilt grain boundaries (GBs) in TiVTa concentrated solid–solution alloys (CSAs) have been studied through hybrid Monte Carlo/molecular dynamics (MC/MD) simulations. A pure V model, a random TiVTa CSA with randomly distributed elements, and an equilibrated TiVTa CSA with Ti segregation were constructed to investigate the influence of chemical disorder and local elemental segregation on defect–GB interactions. For defect–GB interactions, GBs interact more strongly with interstitials than with vacancies. Compared with the pure V, the vacancy absorption length scale of GBs is greater, whereas the interstitial absorption length scale of GBs is shorter in TiVTa CSAs due to the chemical fluctuation and local lattice distortion. This means a higher recombination efficiency of point defects in TiVTa CSAs. The elemental (Ti) segregation in TiVTa CSAs can further enhance the sink strength of GBs towards interstitials, while simultaneously reducing their sink strength towards vacancies. Consequently, the preference effects of GBs towards interstitials and vacancies are amplified in the equilibrated CSA due to local ordering, thereby reducing efficient defect annihilation around GBs. These results provide fundamental insights into the irradiation defect dynamics of CSAs with body-centered cubic (bcc) structure. Full article

Hemostatic powder, which can absorb large amounts of water and tends to produce repeated hydration with tissue, has been clinically proven as an ideal engineering material for treating wounds and tissues. We herein designed a polypeptide-based hemostatic powder. A water-soluble polypeptide, γ-polyglutamic acid (γ-PGA), was mixed with the polyethyleneimine (PEI), N-hydroxysuccinimide, and 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide. The solution of these polymers was lyophilized to harvest the γ-PGA/PEI powder (PP hemostatic powder). When deposited on a bleeding wound, the PP hemostatic powder can quickly absorb a large amount of blood and interstitial fluid, concentrate coagulation factors, coagulate blood cells, and eventually form a stable mechanical hydrogel. The wound bleeding time of the PP hemostatic powder group was 1.8 ± 0.4 min, significantly lower than that of the commercial chitosan hemostatic powder group (2.8 ± 0.4 min). The PP hemostatic powder was endowed with antioxidant capacity by introducing protocatechuic aldehyde, which can effectively inhibit inflammation and promote wound healing. Therefore, via preparation through a facile lyophilization method, the PP hemostatic powder is expected to find a wide application prospect as a qualified hemostatic powder. Full article

Many biomass wastes or their modified forms have been investigated as heavy metal adsorbents. However, less emphasis has been placed on post-adsorbent management or possible further utilization. In this study, biochar (BC) derived from modified bamboo adsorbent after the adsorption of Cu from an aqueous solution was used for the in situ remediation of lake sediment contaminated with Cd and Cu. The results indicated that the Cu concentration was extremely low (≤0.015 mg/L), while Cd was not detected in the overlying water or the interstitial water after the 90-day BC treatment. The pH value (7.5–8.1) slightly increased, and the toxicity characteristic leaching procedure (TCLP) leachability of the Cu and Cd in the sediment decreased overall. Cu and Cd were preferentially transformed into more stable species. The findings highlighted the potential possibility of BC derived from post-adsorbent being used for sediment remediation. However, the BC addition produced significant effects on the sediment microbial activity and community structure. In general, with an increase in BC, the urease activity increased, while the alkaline phosphatase and invertase activity decreased, which could be attributed to the BC itself. In addition, significant changes in both bacterial and fungal genera were observed. Hence, a cautious approach should be taken in the practical application of BC. Full article

Nickel-based alloys have demonstrated significant promise as structural materials for Gen-IV nuclear reactors. However, the understanding of the interaction mechanism between the defects resulting from displacement cascades and solute hydrogen during irradiation remains limited. This study aims to investigate the interaction between irradiation-induced point defects and solute hydrogen on nickel under diverse conditions using molecular dynamics simulations. In particular, the effects of solute hydrogen concentrations, cascade energies, and temperatures are explored. The results show a pronounced correlation between these defects and hydrogen atoms, which form clusters with varying hydrogen concentrations. With increasing the energy of a primary knock-on atom (PKA), the number of surviving self-interstitial atoms (SIAs) also increases. Notably, at low PKA energies, solute hydrogen atoms impede the clustering and formation of SIAs, while at high energies, they promote such clustering. The impact of low simulation temperatures on defects and hydrogen clustering is relatively minor. High temperature has a more obvious effect on the formation of clusters. This atomistic investigation offers valuable insights into the interaction between hydrogen and defects in irradiated environments, thereby informing material design considerations for next-generation nuclear reactors. Full article

Erbium-doped cadmium selenide thin films grown on 7059 Corning glass by means of a chemical bath at 80 °C were prepared. Doping was performed by adding an aqueous Er(NO3)₃3·H₂O dilution to the CdSe growth solution. The volume of Er doping solution was varied to obtain different Er concentration (x at%). Thus, in the Cd_1−xEr_xSe samples, the x values obtained were in the 0.0–7.8 at% interval. The set of the CdSe:Er thin films synthesized in the hexagonal wurtzite (WZ) crystalline phase are characterized by lattice parameters (a and c) that increase until x = 2.4% and that subsequently decrease as the concentration of x increases. Therefore, in the primitive unit cell volume (UC), the same effect was observed. Physical parameters such as nanocrystal size, direct band gap (E_g), and optical longitudinal vibrational phonon on the other hand, shift in an opposite way to that of UC as a function of x. All the samples exhibit photoluminescence (PL) emission which consists of a single broad band in the 1.3 ≤ hν ≤ 2.5 eV range (954 ≥ λ ≥ 496 nm), where the maximum of the PL-band shift depends on x in the same way as the former parameters. The PL band intensity shows a singular behavior since it increases as x augments but exhibits a strong decreasing trend in the intermediate region of the x range. Dark d.c. conductivity experiences a high increase with the lower x value, however, it gradually decreases as x increases, which suggests that the Er³⁺ ions are not only located in Cd²⁺ sites, but also in interstitial sites and at the surface. Different physical properties are correlated among them and discussed considering information from similar reports in the literature. Full article

Surface engineering of chromium-oxide-passivated alloys (e.g., stainless steels) by low-temperature infusion of interstitial solutes (carbon, nitrogen) from a gas phase requires “surface activation” by removing or perforating the passivating oxide film. We demonstrate a new approach for surface activation based on pyrolysis of a reagent powder, introduce advanced methodology to study its microstructure, and compare it to an established activation method. Rather than a bare alloy surface, stripped of its oxide, we find that an “activated” surface involves a reaction layer containing high concentrations of Cl, carbon, or nitrogen. We propose a model for the microscopic mechanism of surface activation that will enable future systematic development toward more effective process schemes. Full article