Search Results (2,451)

Soil contamination with heavy metals (HM) poses a risk to human health and can impact different soil functions. This study aimed to determine the influence of heavy metal pollution on the physical and physicochemical characteristics of the two profiles of alluvial–deluvial soil under grassland located at different distances from the Aurubis-Pirdop Copper smelter in Bulgaria. Data for soil particle-size distribution, soil bulk and particle densities, mineralogical composition, soil organic carbon contents, cation exchange properties, surface charge, soil water retention curves, pore size distribution—obtained by mercury intrusion porosimetry (MIP)—and thermal properties were obtained. The contents of Pb, Cu, As, Zn, and Cd were above the maximum permissible level in the humic horizon and decreased with depth and distance from the Copper smelter. Depending on HM speciation, the correlations are established with SOC and most physicochemical parameters. It can be concluded that the HMs impact the clay content, specific surface area, distribution of pores, and the water stability of soil aggregate fraction 1–3 mm to varying degrees. Full article

In this study, high-conductivity W-doped Ga₂O₃ thin films were successfully fabricated by directly depositing a composition of Ga₂O₃ with 10.7 at% WO₃ (W:Ga = 12:100) using electron beam evaporation. The resulting thin films were found to be amorphous. Due to the ohmic contact behavior observed between the W-doped Ga₂O₃ film and platinum (Pt), Pt was used as the contact electrode. Current-voltage (J-V) measurements of the W-doped Ga₂O₃ thin films demonstrated that the samples exhibited significant current density even without any post-deposition annealing treatment. To further validate the excellent charge transport characteristics, Hall effect measurements were conducted. Compared to undoped Ga₂O₃ thin films, which showed non-conductive characteristics, the W-doped thin films showed an increased carrier concentration and enhanced electron mobility, along with a substantial decrease in resistivity. The measured Hall coefficient of the W-doped Ga₂O₃ thin films was negative, indicating that these thin films were n-type semiconductors. Energy-Dispersive X-ray Spectroscopy was employed to verify the elemental ratios of Ga, O, and W in the W-doped Ga₂O₃ thin films, while X-ray photoelectron spectroscopy analysis further confirmed these ratios and demonstrated their variation with the depth of the deposited thin films. Furthermore, the W-doped Ga₂O₃ thin films were deposited onto both p-type and heavily doped p⁺-type silicon (Si) substrates to fabricate heterojunction diodes. All resulting devices exhibited good rectifying behavior, highlighting the promising potential of W-doped Ga₂O₃ thin films for use in rectifying electronic components. Full article

In this article, the mechanism of relaxation polarization currents occurring at a constant temperature (isothermal process) in crystals with ionic-molecular chemical bonds (CIMBs) in an alternating electric field was investigated. Methods of the quasi-classical kinetic theory of dielectric relaxation, based on solutions of the nonlinear system of Fokker–Planck and Poisson equations (for the blocking electrode model) and perturbation theory (by expanding into an infinite series in powers of a dimensionless small parameter) were used. Generalized nonlinear mathematical expressions for calculating the complex amplitudes of relaxation modes of the volume-charge distribution of the main charge carriers (ions, protons, water molecules, etc.) were obtained. On this basis, formulas for the current density of relaxation polarization (for transient processes in a dielectric) in the k-th approximation of perturbation theory were constructed. The isothermal polarization currents are investigated in detail in the first four approximations (k = 1, 2, 3, 4) of perturbation theory. These expressions will be applied in the future to compare the results of theory and experiment, in analytical studies of the kinetics of isothermal ion-relaxation (in crystals with hydrogen bonds (HBC), proton-relaxation) polarization and in calculating the parameters of relaxers (molecular characteristics of charge carriers and crystal lattice parameters) in a wide range of field parameters (0.1–1000 MV/m) and temperatures (1–1550 K). Asymptotic (far from transient processes) recurrent formulas are constructed for complex amplitudes of relaxation modes and for the polarization current density in an arbitrary approximation k of perturbation theory with a multiplicity r by the polarizing field (a multiple of the fundamental frequency of the field). The high degree of reliability of the theoretical results obtained is justified by the complete agreement of the equations of the mathematical model for transient and stationary processes in the system with a harmonic external disturbance. This work is of a theoretical nature and is focused on the construction and analysis of nonlinear properties of a physical and mathematical model of isothermal ion-relaxation polarization in CIMB crystals under various parameters of electrical and temperature effects. The theoretical foundations for research (construction of equations and working formulas, algorithms, and computer programs for numerical calculations) of nonlinear kinetic phenomena during thermally stimulated relaxation polarization have been laid. This allows, with a higher degree of resolution of measuring instruments, to reveal the physical mechanisms of dielectric relaxation and conductivity and to calculate the parameters of a wide class of relaxators in dielectrics in a wide experimental temperature range (25–550 K). Full article

This study investigates the corrosion inhibition efficiency of [2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1H-benzo[d]imidazole] and its Zn and Cu complexes for mild steel in 1.0 M HCl. The ligand was selected for its non-toxic profile and high electron density, favoring strong adsorption onto the metal surface. Electrochemical methods, including EIS, PDP, LPR, and CASP, were employed to evaluate the inhibitors’ performance. The results showed a significant decrease in corrosion current density and increased polarization resistance, with the Zn complex achieving the highest inhibition efficiency (93.8%). EIS fitting confirmed the formation of a protective film with high charge transfer and film resistance. Surface analyses by SEM and EDS revealed smoother steel morphology and inhibitor adsorption. XPS confirmed the presence of Fe³⁺, Zn²⁺and Cu²⁺ oxides, as well as all active inhibitor elements on the surface, supporting a mixed inhibition mechanism. The enhanced performance of the metal complexes is attributed to synergistic effects between the metal ions and the heterocyclic ligand, offering a promising strategy for the design of effective and environmentally friendly corrosion inhibitors. Full article

The electrochemical performance of Li-ion batteries employing LiFePO₄ (LFP) cathodes supported by bio-sourced activated carbon derived from millet cob (MC) and water hyacinth (WH) were systematically investigated. Carbon activation was carried out using potassium hydroxide (KOH) at varying mass ratios of KOH to precursor material: 1:1, 2:1, and 5:1 for both WH and MC-derived carbon. The physical properties (X-ray diffraction patterns, BET surface area, micropore and mesopore volume, conductivity, etc.) and electrochemical performance (specific capacity, discharge at various current rates, electrochemical impedance measurement, etc.) were determined. Material characterization revealed that the activated carbon derived from MC exhibits an amorphous structure, whereas that obtained from WH is predominantly crystalline. High specific surface areas were achieved with activated carbons synthesized using a low KOH-to-carbon mass ratio (1:1), reaching 413.03 m²·g⁻¹ for WH and 216.34 m²·g⁻¹ for MC. However, larger average pore diameters were observed at higher activation ratios (5:1), measuring 8.38 nm for KOH/WH and 5.28 nm for KOH/MC. For both biomass-derived carbons, optimal electrical conductivity was obtained at a 2:1 activation ratio, with values of 14.7 × 10⁻³ S·cm⁻¹ for KOH/WH and 8.42 × 10⁻³ S·cm⁻¹ for KOH/MC. The electrochemical performance of coin cells based on cathodes composed of 85% LiFePO₄, 8% of these activated carbons, and 7% polyvinylidene fluoride (PVDF) as a binder, with lithium metal as the anode were studied. The LiFePO₄/C (LFP/C) cathodes exhibited specific capacities of up to 160 mAh·g⁻¹ at a current rate of C/12 and 110 mAh·g⁻¹ at 5C. Both LFP/MC and LFP/WH cathodes exhibit optimal energy density at specific values of pore size, pore volume, charge transfer resistance (R_ct), and diffusion coefficient (D_Li), reflecting a favorable balance between ionic transport, accessible surface area, and charge conduction. Maximum energy densities relative to active mass were recorded at 544 mWh·g⁻¹ for LFP/MC 2:1, 554 mWh·g⁻¹ for LFP/WH 2:1, and 568 mWh·g⁻¹ for the reference LFP/graphite system. These performance results demonstrate that the development of high-performing bio-sourced activated carbon depends on the optimization of various parameters, including chemical composition, specific surface area, pore volume and size distribution, as well as electrical conductivity. Full article

Electrochemical water splitting has emerged as a pivotal strategy for advancing sustainable and renewable energy technologies. However, its practical deployment is often hampered by sluggish reaction kinetics, large overpotentials, and the high cost of efficient electrocatalysts. To overcome these critical challenges, a novel bifunctional electrocatalyst based on electropolymerized CeO₂-NiO with polyacrylic acid (Ce-Ni-PAA) has been rationally engineered for overall water splitting. The strategic incorporation of conductive polymer framework enables effective modulation of the local electronic structure, enhances charge transport pathways, and maximizes the density of electrochemically accessible active sites, thereby substantially boosting catalytic performance. When evaluated in a 1 M KOH alkaline medium, the optimized Ce-Ni-PAA_0.5/NF hybrid demonstrates remarkable catalytic activity with 366.5 mV overpotential at 50 mA cm⁻², coupled with lower Tafel slope of 93.5 mV dec⁻¹. Additionally, the Ce-Ni-PAA_0.5/NF electrocatalyst exhibits exceptional ECSA of 1092.3 cm², which confirms the presence of a significantly larger number of electrochemically active sites. The electrocatalyst retains its performance even after 5000 continuous cycles of operation. The superior performance is attributed to the synergistic effects arising from the enriched composition, efficient electron transport channels, and abundant catalytic centers. Collectively, this study not only highlights the significance of rational structural and compositional design but also offers valuable insights toward the development of next-generation, cost-effective bifunctional electrocatalysts with strong potential for scalable water splitting and clean energy applications. Full article

Silicon-doped C₆₀ fullerenes represent a distinctive class of heterofullerenes with tunable structural, electronic, and chemical properties arising from substitutional incorporation of Si atoms into the carbon cage. This review provides a comprehensive analysis of substitutional Si–C₆₀ systems and their endohedral and exohedral complexes, with emphasis on synthesis strategies, structural features, and theoretical investigations. Experimental methods, including laser vaporization and arc discharge of Si-containing graphite targets, have enabled the preparation of Si-doped fullerenes, although challenges remain in controlling the dopant number, position, and distribution. Computational studies, dominated by density functional theory and molecular dynamics simulations, elucidate the effects of Si substitution on cage geometry, HOMO–LUMO modulation, charge localization, aromaticity, and finite-temperature stability. Exohedral functionalization and endohedral encapsulation of Si-doped cages significantly enhance their potential for applications in sensing, catalysis, energy storage, and nanomedicine. Si incorporation consistently strengthens adsorption of small molecules, pharmaceuticals, biomolecules, and environmental pollutants, often transforming weak physisorption into strong chemisorption with pronounced electronic and spectroscopic changes. The synergistic insights from experimental and theoretical work establish Si-doped fullerenes as versatile, electronically responsive nanoplatforms, offering a balance between stability, tunability, and reactivity, and highlighting future opportunities for targeted synthesis and application-specific design. Full article

Three-dimensional bulk fin-type field-effect transistors (FinFETs) have been the dominant devices since the sub-22 nm technology node. Electrical characteristics of scaled devices suffer from different process variation effects. Owing to the trapping and de-trapping of charge carriers, random interface traps (RITs) degrade device characteristics, and, to study this effect, this work investigates the impact of RITs on the DC/AC/RF characteristic fluctuations of FinFETs. Under high gate bias, the device screening effect suppresses large fluctuations induced by RITs. In relation to different densities of interface traps (D_it), fluctuations of short-channel effects, including potential barriers and current densities, are analyzed. Bulk FinFETs exhibit entirely different variability, despite having the same number of RITs. Potential barriers are significantly altered when devices with RITs are located near the source end. An analysis and a discussion of RIT-fluctuated gate capacitances, transconductances, cut-off, and 3-dB frequencies are provided. Under high D_it conditions, we observe ~146% variation in off-state current, ~26% in threshold voltage, and large fluctuations of ~107% and ~131% in gain and cut-off frequency, respectively. The effects of the random position of RITs on both AC and RF characteristic fluctuations are also discussed and designed in three different scenarios. Across all densities of interface traps, the device with RITs near the drain end exhibits relatively minimal fluctuations in gate capacitance, voltage gain, cut-off, and 3-dB frequencies. Full article

The activation and dissociation of O₂ molecules play a key role in the oxidation of toxic gas molecules and the oxygen reduction reaction (ORR) in hydrogen–oxygen fuel cells. The interactions between O₂ molecules and the surfaces of Fe-doped γ-graphyne were systematically explored, mainly adopting the combined method of the density functional theory with dispersion correction (DFT-D3) and the climbing image nudged elastic band (CI-NEB) method. The order of the formation energy values of these defective systems is E_f(Fe_C2) < E_f(Fe_C1) < E_f(Fe_D1) < E_f(V_C1) < E_f(V_D1) < E_f(V_C2) < E_f(Fe_D2) < E_f(V_D2), which indicates that the process of Fe dopant atoms substituting single-carbon atoms/double-carbon atoms is relatively easier than the formation of vacancy-like defects. The results of ab initio molecular dynamics (AIMD) simulations confirm that the doped systems can maintain structural stability at room temperature conditions. Fe-doped atoms transfer a certain amount of electrons to the adsorbed O₂ molecules, thereby causing an increase in the O-O bond length of the adsorbed O₂ molecules. The electrons obtained by the anti-bonding 2π* orbitals of the adsorbed O₂ molecules are mainly derived from the 3d orbitals of Fe atoms. There is a competitive relationship between the substrate’s carbon atoms and the adsorbed O₂ molecules for the charges transferred from Fe atoms. In the C1 and C2 systems, O₂ molecules have a greater advantage in electron accepting ability compared to the substrate’s carbon atoms. The elongation of O-O bonds and the amount of charge transfer exhibit a positive relationship. More electrons are transferred from Fe-3d orbitals to adsorbed O₂ molecules, occupying the 2π* orbitals of adsorbed O₂ molecules, further elongating the O-O chemical bond until it breaks. The dissociation process of adsorbed O₂ molecules on the surfaces of GY-Fe systems (C2 and D2 sites) involves very low energy barriers (0.016 eV for C2 and 0.12 eV for D2). Thus, our studies may provide useful insights for designing catalyst materials for oxidation reactions and the oxygen reduction reaction. Full article

This study investigates the effect of hydrogen charging time on the mechanical properties and microstructural evolution of low-carbon ferrite–pearlite steel that has been in service for over 30 years in natural gas transmission. Specimens were subjected to in-situ electrochemical hydrogen charging for varying durations, followed by tensile testing. Detailed microstructural analysis was performed using scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Despite negligible changes in the overall hydrogen content ($C_H$≈ 4.0 wppm), significant alterations in fracture morphology were observed. Fractographic and TEM analyses revealed a clear transition from ductile fracture in uncharged specimens to a predominance of brittle fracture modes (quasi-cleavage, intergranular, and transgranular) in hydrogen-charged samples. The results show time-dependent microstructural changes, including increased dislocation density and the formation of prismatic loop debris, particularly within the ferrite phase. Prolonged charging leads to localized embrittlement, which is explained by enhanced hydrogen trapping at ferrite-cementite boundaries, grain boundaries, and dislocation cores. TEM investigations further indicated a sequential activation of hydrogen embrittlement mechanisms: initially, Hydrogen-Enhanced Localized Plasticity (HELP) dominates within ferrite grains, followed by Hydrogen-Enhanced Decohesion (HEDE), particularly at ferrite-cementite interfaces in pearlite colonies. These findings demonstrate that extended hydrogen charging promotes defect localization, dislocation pinning, and interface decohesion, ultimately accelerating fracture propagation. The study provides valuable insight into the degradation mechanisms of ferrite-pearlite steels exposed to hydrogen, highlighting the importance of charging time. The results are essential for assessing the reliability of legacy pipeline steels and guiding their safe use in future hydrogen transport infrastructure. Full article

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

In this study, AlGaN/GaN heterostructure field-effect transistors (HFETs) with an AlN cap layer and a GaN cap layer were fabricated. The devices were of different sizes. Capacitance–voltage (C-V) and current–voltage (I-V) curves were measured. Based on two-dimensional (2D) scattering theory, electron mobility corresponding to polarization Coulomb field (PCF) scattering and other primary scattering mechanisms was quantitatively determined. The influence of the AlN cap layer on PCF scattering in AlGaN/GaN HFETs was studied. It was found that the AlN cap layer suppresses the inverse piezoelectric effect (IPE) in the AlGaN barrier layer because of its greater polarization and larger Young’s modulus, thereby reducing the generation of additional polarization charge (APC) under the gate. In addition, the 2D electron gas (2DEG) density (n_2DEG) under the gate of the samples with an AlN cap layer is higher. Both factors help reduce PCF scattering intensity. Moreover, mobility analysis of samples with different gate–drain spacings (L_GD) showed that PCF scattering is less affected by L_GD variations in devices with AlN cap layers. This study offers new insights into the structural optimization of AlGaN/GaN HFETs. Full article

As a strong candidate for energy storage applications, Liquid Metal Batteries (LMBs) have the advantages of higher current density, longer cycle life, and simpler manufacturing of large-scale storage systems. Owing to the all-liquid construction, various kinds of Magnetohydrodynamic instabilities (MHDIs) are present in LMBs. In this paper, an in-depth study of the evolution process of MHDIs within LMBs has been conducted. By analyzing the characteristic velocity, the growth rate of instabilities γ has been defined so that the critical Hartmann number at which the instability occurs can be ascertained. A new critical parameter, mixed Reynolds number Re_mix, has been introduced to determine the duration of stable battery operation across varying charging/discharging currents, including those that may surpass the prescribed safe limits. Finally, a method for mitigating magnetohydrodynamic instability in LMBs through the configuration of busbar current is proposed, which can be seamlessly integrated with parallel battery packs. A comparative analysis of LMBs operation with/without bus current configuration reveals that when bus current is appropriately configured, the magnetic field strength within the battery undergoes a notable reduction of 40%, leading to a significant suppression of instability. The conclusions offer theoretical underpinnings for the application of LMBs in large-scale grid-level energy storage systems. Full article

To address the insulation degradation caused by moisture intrusion due to damage to the outer sheath of power cables, this study systematically analyzed the charge transport characteristics of XLPE cables at different water immersion stages using polarization/depolarization current (PDC) measurements. An evaluation method for assessing water immersion levels was proposed based on conductivity, charge density, and charge mobility. Experiments were conducted on commercial 10 kV XLPE cable samples subjected to accelerated water immersion for durations ranging from 0 to 30 days. PDC data were collected via a custom-built three-electrode measurement platform. The results indicated that with increasing immersion time, the decay rate of polarization/depolarization currents slowed, the steady-state current amplitude rose significantly, and the DC conductivity increased from 1.86 × 10⁻¹⁷ S/m to 2.70 × 10⁻¹⁵ S/m—a nearly two-order-of-magnitude increase. The Pearson correlation coefficient between charge mobility and immersion time reached 0.96, indicating a strong positive correlation. Additional tests on XLPE insulation slices showed a rapid rise in conductivity during early immersion, a decrease in breakdown voltage from 93.64 kV to 66.70 kV, and enhanced space charge accumulation under prolonged immersion and higher electric fields. The proposed dual-parameter criterion (conductivity and charge mobility) effectively distinguishes between early and advanced stages of cable water immersion, offering a practical approach for non-destructive assessment of insulation conditions and early detection of moisture intrusion, with significant potential for application in predictive maintenance and insulation diagnostics. Full article

Zinc oxide (ZnO), a wide-bandgap semiconductor, has garnered significant interest for photocatalytic applications due to its excellent chemical stability, non-toxicity, and strong oxidative capability. In this study, density functional theory (DFT) calculations were employed to explore the impact of ruthenium (Ru) doping on the structural, electronic, and magnetic properties of wurtzite ZnO. The introduction of Ru leads to bandgap narrowing and the emergence of impurity states, thereby enhancing visible light absorption. Charge density analysis reveals enhanced electron delocalization, while the projected density of states (PDOS) indicates strong hybridization between the Ru 4d orbitals and the ZnO electronic states. The density of states at the Fermi level, N(EF), exhibits a notable dependence on doping concentration and magnetic configuration. For non-magnetic states, N(EF) reaches 11 states/eV and 9.5 states/eV at 12.5% and 25% Ru concentrations, respectively. In ferromagnetic configurations, these values decrease to 0.65 states/eV and 1.955 states/eV, while antiferromagnetic states yield 4.945 states/eV and 0.65 states/eV. These variations highlight Ru’s crucial role in regulating electronic density, thereby affecting electrical conductivity, magnetic properties, and photocatalytic efficiency. The results offer theoretical guidance for designing high-performance Ru-doped ZnO photocatalysts. Full article