Atomic Concentration Research Articles

Mechanism of Cu Ion Targeting Combined with an Organic Depressant To Enhance the Flotation Depression of Pyrite.

In this study, pyrite was used as the research object, and the behavior and mechanism of a copper-ion-enhanced organic depressant in depressing pyrite flotation were studied. Microflotation experiments showed that, after the addition of CuSO4 and N,N-dimethyldithiocarbamate (N,N-DDS), the floating collection efficiency of pyrite declined from 82.37 to 21.03% at pH 8.5. Infrared spectroscopy studies indicated that the addition of CuSO4 caused a significant enhancement in the characteristic N,N-DDS peaks on the pyrite surface. X-ray photoelectron spectroscopy (XPS) revealed that, following the addition of CuSO4 and N,N-DDS, the relative atomic concentration of N 1s considerably enhanced on the surface of pyrite, with N 1s derived from N,N-DDS. Time-of-flight secondary ion mass spectrometry showed that, before and after the addition of CuSO4, the normalized peak values of CSN- on the pyrite superficial layer were 0.0116 and 0.0032, respectively. All of the above-mentioned results indicate that the Cu ion promotes the adsorption of N,N-DDS on pyrite and facilitates the formation of complex ((CH3)2NCSS)2Cu. The N and S atoms in -NCS and metal ions formed chemical bonds, which were the primary mechanism of the interaction between N,N-DDS and pyrite. This process reduces the floatability of pyrite and achieves the selective depression of pyrite.

Mechanism of metastable krypton atom preparation via laser-induced ionization

Preparation of metastable Kr atoms in the 5s[3/2]2 level via laser-induced ionization has been achieved. The temporal evolution of the intensity of Kr atomic spectral lines at 760.15 nm, 811.29 nm, and 431.96 nm was used to elucidate the production mechanisms of metastable Kr atoms. These mechanisms primarily involve two processes: the “excitation + radiation” process, dominated by multiphoton excitation and initial plasma-induced electron impact excitation, and the “ion-electron recombination” process, governed by avalanche ionization. The decay time constants of Kr atomic spectral lines, corresponding to the “excitation + radiation” and “ion-electron recombination” processes respectively, were obtained experimentally under both strong and weak ionization conditions. The experiments revealed delay in preparations of metastable Kr atoms between these two processes. To reduce the loss of metastable Kr atoms and effectively utilize their peak concentration, we drew inspiration from metastable rare gas lasers and proposed the “cycling” idea to keep metastable Kr atoms produced by these two processes as synchronized as possible. We used 811.29 nm laser to excite metastable Kr atoms generated rapidly during the “excitation + radiation” stage to the 5p[5/2]3 level. The Kr atoms returned to the 5s[3/2]2 level through spontaneous radiation, merging with metastable Kr atoms that were slowly produced during the “ion-electron recombination” stage. We hope that the “cycling” idea can shorten the delay in preparations of metastable Kr atoms from both processes and enhance the peak concentration of metastable Kr atoms. However, the experimental results didn't meet expectations, as we observed a decrease in the 811.29 nm fluorescence after laser excitation, attributed to the accumulation of 5p[5/2]3 level Kr atoms. These atoms undergo energy pooling to populate the 4d’[3/2]1 and 5d[7/2]3 levels, followed by absorption of 811.29 nm laser energy leading to photoionization. Reducing the concentration of 5p[5/2]3 level Kr atoms helps mitigate the reionization issue.

200 cm2/Vs electron mobility and controlled low 1015 cm−3 Si doping in (010) β -Ga2O3 epitaxial drift layers

We report on metalorganic chemical vapor deposition (MOCVD) growth of controllably Si-doped 4.5 μm thick β-Ga2O3 films with electron concentrations in the 1015 cm−3 range and record-high room temperature Hall electron mobilities of up to 200 cm2/Vs, reaching the predicted theoretical maximum room temperature phonon scattering-limited mobility value for β-Ga2O3. Growth of the homoepitaxial films was performed on Fe-doped (010) β-Ga2O3 substrates at a growth rate of 1.9 μm/h using TEGa as the Gallium precursor. To probe the background electron concentration, an unintentionally doped film was grown with a Hall concentration of 3.43 × 1015 cm−3 and Hall mobility of 196 cm2/Vs. Growth of intentionally Si-doped films was accomplished by fixing all growth conditions and varying only the silane flow, with controllable Hall electron concentrations ranging from 4.38 × 1015 to 8.30 × 1015 cm−3 and exceptional Hall mobilities ranging from 194 to 200 cm2/Vs demonstrated. C-V measurements showed a flat charge profile with the ND+–NA− values correlating well with the Hall-measured electron concentration in the films. SIMS measurements showed the silicon atomic concentration matched the Hall electron concentration with carbon and hydrogen below detection limit in the films. The Hall, C-V, and SIMS data indicate the growth of high-quality 4.5 μm thick β-Ga2O3 films and controllable doping into the mid 1015 cm−3 range. These results demonstrate MOCVD growth of electronics grade record-high mobility, low carrier density, and thick β-Ga2O3 drift layers for next-generation vertical β-Ga2O3 power devices.

Solid-to-gas phase transition kinetics of diverse potassium occurrence forms during biomass pellet combustion: Time-resolved detection and multi-step modeling

The solid-to-gas phase transition of potassium during biomass combustion significantly impacts ash-related issues in bioenergy systems, affecting operational efficiency and equipment longevity. However, the specific mechanisms and kinetics of this transition process remain inadequately understood. This work investigates the time-resolved transition of solid-phase potassium to the gas phase during the combustion of rice husk and wheat straw pellets, combining experimental measurements with theoretical modeling. Tunable diode laser absorption spectroscopy (TDLAS) was employed to measure atomic potassium concentrations 15 mm above burning pellets tray, where gas-phase equilibrium is approached. Key combustion characteristics including thermogravimetric profiles, spectral radiation, and temperature were simultaneously monitored. A novel multi-step model was developed to describe the transition of different forms of solid-phase potassium (organic, exchangeable, and inorganic) to the gas phase. This model integrates TDLAS measurements, observed combustion characteristics, and biomass physicochemical properties. Thermodynamic equilibrium calculations were used to estimate the atomic potassium fraction from total gaseous potassium. The results showed that the solid-to-gas phase transition of organic potassium synchronizes with volatiles release. In contrast, the maximum emission rates of inorganic and exchangeable potassium occurred at the onset of char combustion. The developed model agrees well with the online detection experiments and were further validated by offline ICP analysis of residual ash. While not directly simulating gas-solid interface reactions near the particle surface, this work lays groundwork for future multi-scale modeling of particle-laden flows and reactor-scale phenomena in biomass combustion systems.

Microstructure and strength-conductivity synergy of Al-Mg-Si-Cu alloy sheets prepared via vacuum melting and thermo-mechanical treatment

This work has investigated the response of microstructural evolution on the strength and electrical conductivity (EC) of vacuum melted Al-Mg-Si-Cu alloys during T6 heat treatment, cold rolling (CR) and re-aging (RA). The precipitation behavior of nano-scaled precipitates during thermo-mechanical treatment was revealed. The strength- conductivity improvement mechanisms of the alloy were discussed. The results showed that compared with the non-vacuum melting alloy, there were superior enhancements in the strength and EC of the alloy prepared by vacuum melting due to the high compactness. After T6 heat treatment, nanoscale β", Q′ and L phases were precipitated in the alloy sheet. Owing to the increased dislocation density and precipitate dissolution during CR, the strength of the alloy sheet was improved, followed by a decrease in EC. After RA, a good combination of strength and EC of the alloy sheet was obtained, i.e., ultimate tensile strength and EC were 350 MPa and 57.48 % IACS, respectively, which was associated with the formation of nano-sized precipitates and the decrease in solute atom concentration. The precipitates volume, dislocation density, grain refinement and solid solubility during thermo-mechanical treatment were the main factors determining the strength and EC of the alloy. This work provides a strategy for the preparation of high strength-conductivity Al alloys.

Absorption line broadening in atomic beams produced in a molecular beam epitaxy environment.

Tunable diode laser absorption spectroscopy (TDLAS) is used to measure the 6s2 1S-5d6p 3D0 absorption line profile of a Ba atomic beam produced in a molecular beam epitaxy (MBE) reactor. Despite the noisy MBE environment, a signal-to-noise ratio up to 100 is obtained thanks to a thorough optimization of the measurement setup. A model that realistically describes this absorption profile is presented, taking into account the angular distribution of atomic concentration in the atomic beam as well as the reactor and setup geometry. Our results highlight the influence of the latter on the Doppler line broadening, and allows to estimate the angular distribution of concentration in the beam emitted by the effusion cell. The model can be adapted to estimate the absorption profile for any element in any reactor geometry, making it a useful tool to design MBE dedicated atomic absorption sensors such as optical flux monitoring sensors, or to characterize the beam emitted by any effusion cell.

Influence of bias voltage and oxygen addition on the discharge aspects of a diffuse argon plume in an atmospheric pressure plasma jet

A remote plasma, also referred to as a plasma plume (diffuse or filamentary), is normally formed downstream of an atmospheric pressure plasma jet. In this study, a diffuse plume is formed by increasing the bias voltage (U b) applied to the downstream electrode of an argon plasma jet excited by a negatively pulsed voltage. The results indicate that the plume is filamentary when U b is low, which transits to the diffuse plume with increasing U b. The discharge initiated at the rising edge of the pulsed voltage is attributed to the diffuse plume, while that at the falling edge contributes to the filament in the plume. For the diffuse plume, the discharge intensity decreases with the increasing oxygen content (C o). Fast photography reveals that the diffuse plume results from a negative streamer, which has a dark region near the nozzle with C o = 0%. However, the dark region is absent with C o = 0.5%. From the optical emission spectrum, the electron density, electron excitation temperature, gas temperature, and oxygen atom concentration are investigated.

A Radial Distribution Function Based Recognition Algorithm of Point Defects in Large-Scale β-Ga2O3 Systems.

The atomic configurations and concentrations of intrinsic defects profoundly influence the electrical and optical properties of the semiconductor materials. This influence is particularly significant in the case of β-Ga2O3, which is a highly promising ultrawide bandgap semiconductor characterized by highly complex intrinsic defect configurations. Despite its importance, there is a notable absence of an accurate method to recognize these defects in large-scale atomistic computational modeling. We design an effective algorithm for the explicit identification of various intrinsic point defects in the β-Ga2O3 lattice, which constitutes the integration of the particle swarm optimization (PSO) and K-means clustering (K-MC) methods. Our algorithm attains the recognition accuracy exceeding 95%. Finally, the algorithm is applied to dynamic simulations, where the feasibility of dynamic real-time detection is explored.

Li decorated graphdiyne nanosheets: A theoretical study for an electrode material for nonaqueous lithium batteries

In this work, Density Functional Theory (DFT) is used to study pristine and defective GDY. We investigate the effect of Li atom adsorption on the electronic and structural properties of this 2D material. In both cases, the Li atom is located at the corner of the triangular‐like pore (H1), but with a slight shift for the defective system. In the perfect system, the Li‐C bond distances range from 2.289 Å to 2.461 Å, while in the defective case, they range from 2.237 Å to 3.184 Å. In the perfect case, the GDY‐Li system becomes metallic and the Li 2s states are stabilized. Charge transfer to the surfaces occurs near the vicinity of the Li atom. The C vacancy generates new C=C bonds similar to double bonds, enhancing the interaction with Li through strong conjugation. After Li adsorption, the sum of bond order for all the C atoms increases in both structures, from 0.4% to 6%. The Li storage capacity without significant restructuring is six Li atoms. When the atom concentration increases, the OCV values for Li decrease from 0.93 V to 0.23 V. For defective GDY, the specific capacity is 788 mAhg‐1, which is slightly higher than for pristine case.

Desulfurization of simulated and commercial liquid fuel on nano-ZnO fabricated walnut shells.

The current investigation involved the development of activated carbon, juglans regia activated carbon (JRACs), from walnut shells, scientifically known as Juglans regia. The ZnO nanorods were loaded on the activated carbon and referred to as ZnO@JRACs. Desulfurization efficiency was assessed through batch adsorption and compared to commercial activated carbon known as DARCO. The materials were characterized using PXRD (powder X-ray diffraction), FTIR (Fourier-transform infrared spectroscopy), ICP-AES (inductively coupled plasma atomic emission spectroscopy), BET (Brunauer-Emmett-Teller) surface area analysis, TEM (transmission electron microscopy) imaging, and TGA (thermal gravimetric analysis). The findings indicated that the materials have oxygen functionalities, a porous morphology, and a substantial specific surface area (BET) of 1269.92 m2/g for ZnO@JRACs. Zn atom concentration in the ZnO@JRACs surface was determined to be 1.16 atomic percent using ICP-AES. Desulfurization experiments were conducted on three liquid fuels, namely a single component model fuel, MSF (multicomponent simulated fuel), and commercial fuel (kerosene), under optimized conditions (8g/L adsorbent dosage in 10mL of fuel, 15min of contact time at room temperature). The conditions effectively removed ~ 98.9% of dibenzothiophene (DBT) from the single component model fuel. The observed order for adsorption capacity is as follows: ZnO@JRACs (63.6mgg-1) > JRACs (46.3mgg-1) > DARCO (26.1mgg-1). The analysis of multicomponent simulated fuel (MSF) using gas chromatography-flame photometric detector (GC-FPD) revealed significant removal percentages for different types of thiophenic sulfur. Specifically, the removal percentages were ~ 46.2%, 97.6%, and 99.4% for benzothiophene, dibenzothiophene, and 4, 6-dimethyldibenzothiophene, respectively. Kinetic studies have shown that the adsorption process is governed by a pseudo second-order reaction. Additional thermodynamic studies were conducted to further investigate the mechanism of adsorption. The spent synthesized composite ZnO@JRACs were thermally regenerated and can be reused for up to four cycles.

In-situ carbon integration on atomically dispersed platinum metal oxide nanocomposites for hydrogen evolution reaction

In this study, a novel in-situ carbon growth technique by a modified sol gel synthesis method is presented. The carbon support developed on a transition metal oxide composite transforms the electronic conductivity and is engineered for hydrogen evolution reaction by a dispersion of unit atomic concentration of platinum. Through two different synthesis techniques, platinum dispersion is implemented on the metal oxide-carbon system, one by direct sol-gel technique and another by chemical reduction technique, whereby a homogeneous dispersion of the noble metal on the composite is achieved. Carbon-based cerium oxide and titanium oxide composites are used as the base material, and one atomic percentage of platinum metal is ensured while synthesizing each of the carbon composites. The functionality of these catalysts towards hydrogen evolution reaction in a 0.5 M H2SO4 acidic media revealed the synthesis technique's uniqueness and the effect of metal support interaction that plays a vital role in the electrocatalytic activity. The intrinsic activity of the titania system, along with enhanced metal support interaction due to highly enriched platinum availability on the surface of the substrate, provides for strong electrochemical activity. The titanium oxide carbon composite with platinum dispersed by hydrazine reduction exhibited the finest activity with an overpotential of just 44 mV at j = 10 mA/cm2 and a tafel slope of 118 mV/dec. The gas chromatographic analysis on platinum supported titania catalyst showcased better performance by a margin of four times than the commercial three weight percentage platinum supported carbon.

The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride

The influence of carbon content on the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride (h-BNC) are calculated by first-principles calculations. The formation energy results indicate that the configurations with cluster of boron(B) and nitrogen(N) atoms are more stable than that with separate. By calculating the band structures of seven doping models, we found that the band gap reduces with the ascendance of carbon atom concentration. With the increase of the carbon atom content, the optical absorption peak shifts to longer wavelength range. Combined with the band structure results, the red-shift is due to the reduction of the bandgap with the increase of the carbon atom content. The density of states, charge densities and Mulliken populations suggest that the collapse of the band gap is attributed to the charge transfer between atoms in the seven doping models of the h-BNC system. This work is valuable for the band structure engineering of h-BNC.

Investigation of the microstructural, surface, and optical properties of WO3-doped ZnO thin films

The paper investigates the microstructural characteristics, surface features, and optical properties of WO3-doped ZnO thin film. The deposited samples exhibit polycrystalline characteristics, with reflections corresponding to bimetal oxides and metals. Specifically, ZnO shows (101) and (200) reflections, while (400) reflections are observed in the WO3 phase of the deposited sample. The crystallite sizes of the ZnO metal oxide phase in the film are 85 nm and 55 nm, while the crystallite size of the Zn nanoparticles is found to be 47 nm. The atomic concentrations of W and Zn are 53.4 % and 46.6 % for films deposited on uncoated glass, and 41.2 % and 58.8 %, for films deposited onto ITO-coated glass, respectively. An optical band gap value of 3.40 eV was obtained for both films. It was found that certain properties remain relatively unchanged despite variations in the substrate.

Mechanisms of nodule formation on Ni-Pt targets during sputtering

Ni-Pt alloys are employed in the formation of Ni-Pt silicide to facilitate contact and interconnection functions in semiconductor devices. However, the formation of nodules on the Ni-Pt target during sputtering results in a reduced deposition rate and abnormal discharge, significantly impacting the film quality. This study investigates the nodule formation mechanism on the surface of Ni-Pt targets during sputtering, utilizing field-emission scanning electron microscopy (FE-SEM), energy-dispersive spectroscopy (EDS), and electron backscatter diffraction (EBSD). The findings reveal that defects and inclusion areas in the target exhibit a slower sputtering rate compared to normal areas, ultimately leading to nodule formation. Notably, platinum-rich layers were observed on the surfaces of nodules, particularly those exceeding a height of 100 μm. The variations in target surface concentration, angular distribution, and sputter yield of Ni and Pt atoms, coupled with the blocking effect of the lateral areas of nodules, contribute to the formation and compositional variation of the Pt-rich layers on the nodule surfaces.

Minor tungsten addition enhances corrosive resistance in CoCrFeNi high-entropy alloy at elevated seawater temperature

Most research on the corrosive CoCrFeNi high-entropy alloy (HEA) has mainly modulated element species and atomic concentration recently. However, the corrosive resistance of the passive film in the elevated temperatures environment inevitably need to be extensively explored for application. In this work, the microstructure and corrosion behavior in the elevated temperatures of face-centered cubic (FCC) CoCrFeNiWx (x = 0 and 0.2) HEAs are investigated. The mechanism of passivation layers on the corrosion behavior of HEAs is further discussed for comparison to the alloy of addition tungsten. Through potentiodynamic polarization curves in 3.5 wt% NaCl solution from 25 °C to 70 °C, the addition of tungsten can raise the critical pitting temperature, while maintaining a lower passivation current density and a larger passivation range at the same time. The high resolution X-ray photoelectron spectrometer (HRXPS), electrochemical impedance spectroscopy (EIS) and scanning electrochemical microscopy (SECM) are all conducted to analyze the passivation composition and chemical reaction of the present alloys detailly. The CoCrFeNiW0.2 HEA exhibits the uniform Cr2O3 layer on the FCC matrix; the proportion of dispersive WO3 layer on the μ phase precipitates form a double-layer passive film under elevated temperature in 3.5 wt% NaCl. It shows that the synergistic effect of the double-layer passive film significantly enhances the pitting and corrosive resistance in this HEA.

Hydrogen and vacancy concentrations in [formula omitted]-iron under high hydrogen gas pressure and external stress: A first-principles neural network simulation study

The metal-hydrogen-vacancy interaction in α-iron is crucial for understanding hydrogen embrittlement behavior and developing reliable materials for green gaseous hydrogen applications; however, it remains underexplored, particularly in contexts involving external stress and high hydrogen gas pressure. In this study, we performed quantitative analyses of metal-vacancy–hydrogen interactions in α-iron, measured by hydrogen solubility and the thermodynamics of vacancy–hydrogen complexes, under such challenging conditions using a reliable first-principles neural network potential. High hydrogen gas pressures reaching up to 2 GPa were investigated. As the atomic concentration surpasses approximately 0.01, hydrogen solubility is dominated by hydrogen-induced lattice distortion (primarily volumetric expansion) and the interactions between hydrogen atoms within the metal matrix, resulting in significant deviations from Sieverts’ law. Our results reveal a significant effect of shear stress on hydrogen solubility, deviating from previously used equations. Moreover, the influence of external stress on the thermodynamics of the vacancy–hydrogen complex, particularly vacancy formation free energy, is uniquely characterized by hydrogen solubility, regardless of the external stress magnitude. It thereby offers a rapid method to estimate the vacancy properties under external stress based on readily accessible external-stress-free data.

Adaptive scaled boundary finite element method for hydrogen assisted cracking with phase field model

This study introduces a numerical framework for analysing hydrogen assisted cracking, employing the scaled boundary finite element method. This is the first instance where the scaled boundary finite element method is employed to model hydrogen embrittlement. The phase field model is utilized to simulate defects, complemented by adaptive meshing using polytree mesh. The ability of the scaled boundary finite element method to treat polygonal elements assists in mitigating the problem of hanging nodes that arises from polytree decomposition. The adaptive framework is developed to predict crack propagation using an initial unstructured quadrilateral mesh generated from any commercial software. The hydrogen atom concentration depends on the hydrostatic stress gradient, which is calculated by interpolating nodal hydrostatic stress with scaled boundary shape functions and taking the gradient. A staggered solution approach is adopted to concurrently tackle hydrogen transport, elasticity, and phase field equations. The methodology is validated using Mode-I edge notch specimens and analysing crack propagation from corrosion pits, with results demonstrating close agreement with existing data. Subsequently, the framework is extended to address more intricate scenarios, such as crack propagation in X-shaped plates and hydrogen transmission in tanks. As the last example, more advanced image based fracture analysis of weld structure is investigated. This example studies the possibility of analysing the hydrogen diffusion directly from TEM imagery. Moreover, we investigate how hydrogen concentration influences structural failure.

Dynamics of charged and neutral silicon-vacancy color centers in electron-irradiated 28Si-doped single crystal chemical vapor deposition diamond upon annealing: Optical spectroscopy study

Diamond synthesis with silicon-vacancy (SiV) color centers is of high interest to nanophotonics and optical quantum technologies. The methods to control and/or maximize concentration of Si atoms incorporated in diamond lattice, and coupled to vacancies, together with improving crystallinity of diamond structure, are in demand. Here, we studied the effect of heat treatment of electron-irradiated single crystal CVD diamond doped with 28S isotope, on evolution of the neutral SiV0 and negatively charged SiV− centers. The crystal subjected to stepwise annealing at temperatures Tann from 200 °C to 1640 °C has been analyzed with photoluminescence (PL) and optical absorption spectroscopies at room and low-temperature (T = 5 K). We found a complex non-monotonous behavior of SiV0 and SiV− intensity both in absorption and PL, with sharp rise at Tann > 600 °C, reaching a maximum concentration peak, decline at 850 °C, and a repeated elevation to higher Tann, reflecting creation and annihilation processes of these defects. Moreover, we detected a group of seven lines of a Si-related defect in the range 828–871 nm, which strongly correlate with annealing dynamics of the SiV− and, especially, of SiV0 centers, and estimated the isotope spectral shift. In parallel, dynamics of other optical centers such as NV, R11 and GR1, in course of the annealing is traced. The controlled annealing opens the way to preparation of the SiV color centers with optimized optical properties, promising for quantum technologies.

Electrical resistivity and magnetic susceptibility of Al-Ni-Co-Cu-Zr high-entropy alloys in solid and liquid states

Electrical resistivity and magnetic susceptibility of Al-Ni-Co-Cu-Zr alloys with different component ratios are studied in a wide temperature range including both solid and liquid states. The abnormal behavior of properties is discovered in the temperature range 700–1200 K. The increase of magnetic atoms concentration (mainly cobalt) in the alloys composition leads to increase of properties anomalies. Some parameters of the electronic structure - paramagnetic Curie temperature, effective magnetic moment and density of electron states at Fermi level - are calculated from the experimental data.

Copper-rich complexes in irradiated silicon

Only copper-related deep-level centers are produced by room-temperature MeV-electron irradiation in silicon doped with a high concentration of mobile interstitial copper atoms. In oxygen-lean FZ-Si, the well-known CuPL centers of four copper atoms show up in the DLTS, Laplace-DLTS, and photoluminescence measurements. In oxygen-rich Cz-Si, two new centers appear due to the irradiation at the expense of the CuPL defect. Reaction kinetics analysis correlates the new defects with oxygen, copper, and the irradiation-induced vacancy. The new defects are annealed at temperatures of 150–250 °C and, after passing through two more new configurations, are transformed into CuPL. The strong similarities to CuPL suggest that all four new defects are CuPL-like complexes of four copper atoms perturbed by a nearby oxygen.