Atomic Method Research Articles

Ultra strong FCC structured Ni8Cr4Co4Fe6W2 high entropy alloys with high strength and ductility by laser powder bed fusion

The high entropy alloys (HEAs) are widely used in high temperature service environment (such as aviation engine blades) with bright application potential in additive manufacturing. Laser powder bed fusion (LPBF) is technology currently offers the best reproducibility and dimensional accuracy for part production. The unique atomic lattice structure of HEA makes its plastic deformation mechanism different from that of traditional dilution alloy, resulting in the strengthening effect of face-centered cubic high-entropy alloy different from that of traditional metal alloy materials. In this paper, Ni8Cr4Co4Fe6W2 was designed by means of composition control. Its spherical powders with uniform composition were successfully prepared by high temperature remelting spheroidization (PHTR) method, compared with gas atomization (GA) method. The strain rate sensitivity m values of GA-Selective Laser Melting and PHTR-Selective Laser Melting samples were 0.030 and 0.027, respectively. The hardness of Ni8Cr4Co4Fe6W2 high-entropy alloy showed a trend of continuous increase with the decrease of grain size, while the elastic modulus didn’t change much (PHTR-SLM is 193 Gpa and GA-SLM is 189 Gpa). The simulated value of the contact stress decreased by 23 % compared with the theoretical value. The contact radius increased with the increase of plastic deformation in addition to the reduction of contact pressure. The printing sample value of the elongation, yield strength (YS) and Ultimate Tensile Strength (UTS) on PHTR-SLM has increased by 39.6 %, 33.7 % and 25.9 %, respectively in additive manufacturing, compared to GA-SLM. The ability to produce refractory HEAs through PHTR method will make it possible to manufacture complex geometry shapes at a reasonable cost.

Atomistic investigation of effect of alloying on mechanical properties and microstructural evolution of ternary FeCo-X (X = V, Nb, Mo, W)

This atomistic simulation study delves into the impact of V, Nb, Mo, and W on the mechanical properties of equiatomic FeCo, employing the modified embedded atom method (MEAM). An analysis of individual effects on antiphase boundary (APB) energies reveals a consistent reduction along preferred slip planes, except for Nb. Monte Carlo-molecular dynamics (MC-MD) simulations were used to explore the diffusion behavior of these solutes, highlighting their dynamic interactions and preference to migrate into the grain boundaries (GB).Tensile simulations conducted on nanocrystalline (NC) models oriented in different directions unveil comparable stress–strain curves, displaying continuous yielding with a humpy yield curve that varies with the straining orientation. Notably, W emerged as the most effective addition enhancing the ultimate tensile strength (UTS). Microcrack nucleation development differ depending on the straining direction. In binary FeCo and in the alloy with Mo additions, void development was observed at grain boundary (GB) triple junctions, while with V and W additions, it occurred at the intersection of a slip band and a GB, with limited propagation in both scenarios. In contrast, Nb additions show enhanced stress accommodation through slip band formation within grains, preventing microcrack development. These discoveries offer valuable insights on the impact of alloying elements on the mechanical behavior of ternary FeCo-X (X = V, Nb, Mo, W) alloys.

Emerging Non-Noble-Metal Atomic Layer Deposited Copper as Seeds for Electroless Copper Deposition.

Copper metal catalyst seeds have recently triggered much research interest for the development of low-cost and high-performance metallic catalysts with industrial applications. Herein, we present metallic Cu catalyst seeds deposited by an atomic layer deposition method on polymer substrates. The atomic layer deposited Cu (ALD-Cu) can ideally substitute noble metals Ag, Au, and Pd to catalyze Cu electroless deposition. The optimized deposition temperature and growth cycles of an ALD-Cu catalyzed seed layer have been obtained to achieve a flexible printed circuit (FPC) with a high performance electroless plating deposited Cu (ELD-Cu) film. The ELD-Cu films on the ALD-Cu catalyst seeds grown display a uniform and dense deposition with a low resistivity of 1.74 μΩ·cm, even in the through via and trench of substates. Furthermore, the ALD-Cu-catalyzed ELD-Cu circuits and LED devices fabricated on treated PI also demonstrate excellent conductive and mechanical features. The remarkable conductive and mechanical characteristics of the ALD-Cu seed catalyzed ELD-Cu process demonstrate its tremendous potential in high-density integrated FPC applications.

Surface atom knockout for the active site exposure of alloy catalyst

The fine regulation of catalysts by the atomic-level removal of inactive atoms can promote the active site exposure for performance enhancement, whereas suffering from the difficulty in controllably removing atoms using current micro/nano-scale material fabrication technologies. Here, we developed a surface atom knockout method to promote the active site exposure in an alloy catalyst. Taking Cu3Pd alloy as an example, it refers to assemble a battery using Cu3Pd and Zn as cathode and anode, the charge process of which proceeds at about 1.1 V, equal to the theoretical potential difference between Cu2+/Cu and Zn2+/Zn, suggesting the electricity-driven dissolution of Cu atoms. The precise knockout of Cu atoms is confirmed by the linear relationship between the amount of the removed Cu atoms and the battery cumulative specific capacity, which is attributed to the inherent atom-electron-capacity correspondence. We observed the surface atom knockout process at different stages and studied the evolution of the chemical environment. The alloy catalyst achieves a higher current density for oxygen reduction reaction compared to the original alloy and Pt/C. This work provides an atomic fabrication method for material synthesis and regulation toward the wide applications in catalysis, energy, and others.

ANALYSIS OF MERCURY (HG) CONTENT IN URINE AND ITS IMPACT ON HEALTH DISORDERS OF ILLEGAL GOLD MINING WORKERS IN MALOMBA VILLAGE, DONDO SUB-DISTRICT, TOLITOLI DISTRICT

Mercury is a heavy metal element that very easily enters the bodies of living creatures and joins the food chain. The living creatures most likely to be directly exposed to mercury are traditional miners who use the amalgam method to extract gold ore. The danger of poisoning posed by mercury for humans can be diagnosed through analysis of mercury levels in urine. Furthermore, this research aims to determine mercury levels in the urine of gold mine workers and to obtain information regarding the mercury content in the urine and the health problems of gold mine workers. The method used in this research was the calibration curve method with Cold Vapor Atomic Absorption Spectophotometry (CV-AAS) analysis and descriptive methods from the results of questionnaire interviews. The results show that the mercury levels in mine workers have exceeded the threshold value set by WHO of 4 ppb while the highest mercury level obtained is 44.1 ppb, the lowest mercury level is 8.38 ppb and the control sample is 6.32 ppb, and there are 2 respondents that have symptoms of mercury exposure, namely respondent OP showing symptoms of mercury exposure in the form of frequent tingling, itching, easy fatigue, headache and eye irritation, and respondent YP showing symptoms of mercury exposure in the form of tremors, frequent tingling, itching, weakness of taste buds, difficulty swallowing, diarrhea, and headache. Based on the research results, it is found that the bodies of mining workers in Malomba Village show symptoms of exposure to mercury.

Risk of Trace Element Imbalance in Cases of Occupational Allergic Diseases

Introduction: The relevance of the study is attributed to the lack of knowledge of the mechanisms of development and specifics of the clinical picture of occupational allergic diseases. Objective: To establish the levels of essential trace elements in biological substrates of patients with occupational allergies. Materials and methods: In 2014–2018, we analyzed zinc and copper levels in urine, blood serum, and lymphocytes of patients with occupational allergic skin and respiratory diseases by the atomic absorption method. Relative risk was calculated using a four-field contingency table. Results: In patients with work-related allergic contact dermatitis and bronchial asthma, zinc and copper concentrations in blood serum increased while urinary excretion of these elements decreased. Quantitative patterns of the concentrations of trace elements in body fluids of the patients with skin and respiratory allergies were unidirectional compared to the reference group. Relative risk values showed that lower levels of copper in urine and zinc in blood serum and lymphocytes, as well as higher serum copper indicated the risk of trace element imbalance in the body. Conclusion: The risk of trace element imbalance due to occupational allergic diseases is associated with impaired copper and zinc balance. Our findings prove that the levels of microelements are additional factors that aggravate the course of occupational allergic disorders.

Phase evolution mechanism exploration of vanadium slag during magnesiation roasting by atomic atmosphere method

Magnesiation roasting-acid leaching technique, whose industrial application is hindered by the unknown phase evolution mechanism during magnesiation roasting. Herein, the “atomic atmosphere” method was proposed to explore the phase evolution mechanism at the atomic scale. At the initial roasting stage, FeV2O4 transformed into Fe2O3•V2O3. Then Fe2SiO4 matrix participated in the reaction, resulting in the exposure of V-bearing crystals. The structure of Fe2SiO4 was completely destroyed at 15 min. At 30 min, all V-bearing crystals transformed into vanadate crystals. Then the vanadate crystals continued to grow and the overall vanadium extraction efficiency showed an upward trend. The vanadium atoms changed from the mixture of V4+/V5+ to V5+. At 90 min, V5+, Mg2+, Mn2+, and O2− ions combined to generate Mg2V2O7 and Mn2V2O7. The explored atomic-scale phase evolution mechanism of vanadium slag during magnesiation roasting impels the industrial application of this technique, which can boost green extraction techniques of other resources.

Kinetics of zinc leaching from intermediate feedstocks

The aim of the work was to study the leaching kinetics of zinc from the compound CaO. ZnO, formed during the sintering of dust from electric arc furnaces with limestone, as well as to identify the mechanisms by means which such chemical interactions occur. The object of the study was the dust sinter of electric arc furnaces with limestone obtained at the Chelyabinsk Zinc Plant. It was found that zinc is contained in sinter in the form of readily soluble CaO. ZnO. The elemental composition of the initial dusts and sinter was determined by the spectral atomic emission method using inductively coupled plasma on a Spectroblue optical emission device and spark spectrometry. The phase composition of the materials was studied on a Bruker D8 Advance X-ray diffractometer. The initial sinter was milled to apowder state having a particle size of ~0.04 mm and with a yield of ~97% of the composition, %: 11.9 Zn; 28.5 Ca; 16.6 Fe; 0.38 Mg; 0.14 Pb; 0.05 Cl. Experiments on the leaching of Zn with NaOH solution were carried out at the following parameters: the initial concentration of zinc in the pulp was 0.202 g-ion/dm3 ; alkali concentration – 5‒9 mol/dm3 NaOH; L:S = 9:1; pulp mixing rate – 10‒20 rad. c-1; temperature – 333‒363 K; duration – 0.5–2.5 hours. It has been shown that zinc from sinter passes into solution as sodium tetrahydroxozincate Na2[Zn(OH)4], while calcium remains in the cake, mainly as insoluble Ca(OH)2, which reacts with carbon dioxide to form insoluble calcium carbonate CaCO3. The process of dissolving zinc from the sinter corresponds to the external diffusion mode of mutual transfer of the initial reagents and reaction products through the surface layer of the liquid at the interface of the “liquid–solid” phases with an activation energy value equal to 12.44 kJ/mol. Thus, with the studied parameters of zinc leaching with NaOH solution, the process proceeds in an external diffusion mode. The results are of interest when identifying conditions corresponding to the intradiffusion and kinetic modes of zinc leaching.

Sources, accumulation levels and environmental hazard of heavy metals and metalloids in soils and PM10 fractions of Severobaykalsk

Relevance. The need to study the ecological state of the soil cover of industrial cities, which is the main depositing environment for technogenic emissions of heavy metals and metalloids, to identify the geochemical characteristics of the region and assess the impact on public health. Aim. To assess the sources and accumulation of heavy metals and metalloids in soils and their fraction PM10 in Severobaikalsk and to assess the risks associated with them for public health. Methods. Total content of Zn, As, Cd, Pb, Cr, Co, Ni, Cu, Sb, Mo, V, W, Sr, Bi in soil, coal and ash samples was determined by mass spectral and atomic emission methods with inductive-coupled plasma. Geochemical (KK, Kc, Zc), sanitary and hygienic (Ko) indicators were used. Health risks for adults and children were assessed. Principal component analysis was used. Results. In Severobaikalsk, the priority soil pollutants are Sb, Cu, Pb, Mo, Cr. The soils and their PM10 fraction in the transport zone, where Sb, Cu, Pb, Co, V, W, Ni are accumulated, are the most polluted. The greatest influence on the chemical composition of urban soils and PM10 particles is exerted by emissions from railway infrastructure and coal combustion at the Central Thermal Power Plant (22% for soils in general and 48% for the PM10 fraction). The average total level of contamination of urban soils and PM10 fraction corresponds to a low, non-hazardous level (Zc=6). The total non-carcinogenic risk of soil particles contaminated with heavy metals and metalloids. entering the body of children, exceeded the safe level 1 (from 1.60 in a residential one-story zone to 1.81 in a transport zone). For the adult population, HI values were below the acceptable threshold value. For adult health, there is no carcinogenic risk associated with ingestion or skin contact of As, Cr and Pb. For children, a dangerous risk (ILCRingest 5.56*10–4) of ingestion of carcinogenic heavy metals and metalloids was identified.

Conditions of formation of Vikhoreva river and Ust-Vikhorevsky bay hydrochemical regime (Ust-Ilimsk reservoir)

Relevance. The necessity to control the hydrochemical regime of water bodies significantly affected by anthropogenic impacts. Aim. To study the spatial distribution of major ions and trace element concentrations and identify natural and anthropogenic formation factors of the hydrochemical composition of the Vikhoreva river and Ust-Vikhorevsky bay of the Ust-Ilimsk reservoir. Objects. Waters of the Vikhoreva river before and after inflow of wastewater from the Bratsk industrial zone, waters of the Ust-Vikhorevsky bay (Vikhorevskaya and Burdoyskaya parts) of the Ust-Ilimsk reservoir. Methods. Determination of micronutrients concentrations in water was performed by inductive coupled plasma mass spectrometry, mercury – by atomic absorption method. Cations and anions were determined using standard methods accepted in hydrochemical studies, Sorg – by titrimetric method, oxygen – by iodometric method. Results. In the Vihoreva river water after wastewater inflow from the Bratsk industrial zone, significant transformations of its hydrochemical composition were detected. Along the water area of river decrease of O2 concentrations (up to 0.3 mg O2/l) and increase of Сorg (up to 131 mg/l), SO42– (up to 262 mg/l), K+ (up to 10.6 mg/l), Cl– (up to 220 mg/l), Na+ (up to 240 mg/l), Mn (up to 248.5 mg/l), Cr (up to 7.4 mg/l), to a lesser extent Al (up to 224.1 mg/l), Co (up to 0.26 mg/l), Cu (up to 5.4 mg/l), Zn (up to 43.2 mg/l), Cd (up to 0.126 mg/l), Pb (up to 0.40 mg/l), Hg (up to 0.0032 mg/l) are observed. In surface waters of the Ust-Vikhorevsky bay concentrations of most components of the main ionic composition and trace elements decrease, as compared to the Vikhoreva river water. Maximum concentrations of Mn (511.5 mg/l), Fe (1567.2 mg/l), Co (0.80 mg/l), Pb (0.77 mg/l) were detected in bottom waters. The main ionic composition and trace element concentrations in the Vihoreva river water are determined primarily by anthropogenic factor. At the same time, the hydrochemical regime of the river is effected by natural factors. Inflow of both waters of the highly polluted and forming waters of the channel part of the Ust-Ilimsk reservoir impacts the hydrochemistry of the Ust-Vikhorevsky bay.

Molecular Dynamics Simulation of Bauschinger Effect in Cu Nanowire with Different Crystallographic Orientation

In this study, the Bauschringer Effect (BE) resulting from tension-compression deformation applied to nanowires obtained by placing Cu atoms in , and highly symmetric crystallographic directions was investigated using the Molecular Dynamics (MD) simulation method. The forces between atoms were determined from the gradient of the Embedded Atom Method (EAM) potential function, which includes many-body interactions. It was determined that there is an asymmetry between the stress-strain curves obtained as a result of the tension and compression deformation process applied to the model system. From this asymmetry, it was determined that the yield stress obtained in the drawing process for nanowire with crystallographic orientation was greater than the yield strain obtained as a result of the compression process. In contrast, the opposite was found for nanowires with crystallographic orientation and . In addition, after the yield strain value is exceeded as a result of the drawing process applied to the model nanowire system, compression deformation process was applied at different pre-strain values. The existence of the Bauschinger Effect (BE), which is expressed as the yield strength value as a result of forward loading corresponding to the tension operation, is smaller than the yield value obtained as a result of the compression process in which the loading is removed, was determined. To clarify the effect of BE on Cu nanowires with different crystallographic orientations, Bauschinger Stress parameter (BSP) and Bauschinger Parameter (BP) values were calculated.

Microstructure and Properties of Thin-Film Submicrostructures Obtained by Rapid Thermal Treatment of Nickel Films on Silicon

Nickel films of 40 nm thickness were obtained by means of magnetron sputtering on a single-crystalline silicon substrate. The films were subjected to rapid thermal treatment (RTT) for 7 s until the temperature increased from 200 to 550 °C. By means of the X-ray diffraction method, the structural-phase composition of nickel films before and after RTT was explored. The atomic force microscopy method due to direct contact with the surface under study, made it possible to accurately define the microstructure, roughness, specific surface energy and grain size of the nickel films before and after RTT, as well as to establish the relationship of these parameters with the phase composition and electrical properties of the films. Surface specific resistance was measured using the four-probe method. Based on XRD results, formation of Ni2Si and NiSi phases in the film was ascertained after RTT at 300 °C. At RTT 350–550 °C, only the NiSi phase was formed in the film. The microstructure and grain size significantly depend on the phase composition of the films. A correlation has been established between specific surface energy and resistivity with the average grain size after RTT at 350–550 °C, which is associated with the formation and constant restructuring of the crystal structure of the NiSi phase.

Theoretical investigation on the solid-liquid phase transition of gallium through free energy analysis.

Gallium, renowned for its notably low melting point and unique property of becoming liquid at room temperature, is a valuable constituent in phase change materials. In this study, we investigate the solid-liquid phase transition of gallium using the modified embedded atom method (MEAM) potential. It addresses the technique to compute the free energy difference between the solid and liquid without using a reference state. We examine various thermodynamic and dynamic properties, including density, specific heat capacity, diffusivity, and radial distribution functions. We compute the coexistence temperature of the solid-liquid phase transitions of gallium from free energy analysis. This information is crucial for understanding the behavior of the material under different pressure conditions and can be valuable for various applications, such as materials processing and high-pressure studies. The analysis, findings, and insights of the present work will be of great significance to the broad scientific and engineering communities in the field of phase transformation of materials. A series of molecular dynamics(MD) simulations were conducted using the LAMMPS software packages. The gallium atoms are modeled using the modified embedded atom method (MEAM) potential. To accurately predict the solid-liquid phase transitions of gallium, we calculated free energy by employing the "constrained λ integration" method, coupled with multiple histogram reweighting (MHR). The solid-liquid coexistence line is determined through the Gibbs-Duhem integration technique.

Sustainable non-plasticized polymer inclusion membrane containing an immobilizing optode ligand for in situ ultra-sensitive colorimetric measurement and pre-concentration of beryllium ions in environmental and biological matrices

Beryllium (Be2+) is a type of alkaline earth-divalent metal that enters many strategic industries. The work environment limits concentrations of beryllium is in the range of 0.01 – 1.0 μg mL−1 (ppm), where concentrations exceeding 5.0 ppm of Be2+ lead to acute toxicity, causing pulmonary edema and chemical pneumonitis. Herein, Be2+ was measured selectively in situ down to ultralow concentration levels utilizing a fabricated sensitive polymer inclusion membrane (PIM) as an immobilizing non-plasticized colorimetric optical sensor (optode). The PIM-sensitive optode has been created using an encapsulation method with polyvinyl chloride (PVC) as a polymer base, an (E)-6-(4-((2,5-dihydroxyphenyl)diazenyl)phenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile (DDP-OPDC) as a selective ligand, and Aliquat 336 as an enhancer extractant. The linear dynamic range of the various standard measurements ranged between 5.0 and 145 ng mL−1 with excellent sensitivity down to 1.6 ng mL−1. Moreover, the manufactured optode was reusable and had sustainable mechanical strength. The method has also successfully quantified Be2+ in the livers and muscles of bovine, chicken, and pork (recovery %; 98.0–––102.3 %) in addition to Be2+ analysis in contaminated tap, mineral, and well water (recovery %; in the range of 93.6–––103.3 %). With an assessment duration of 10 min at a maximum absorbance of 622 nm, the colorimetric evaluations of Be2+ in various samples (water and biological) were rapid, reliable, and reproducible. Furthermore, the obtained results by the developed optode matched excellently those obtained by the comparison atomic absorption spectrometry method.

Acceptance and Content of Iron of Nahukol (Broccoli Tofu Nugget) as an Alternative Food to Prevent Anemia

Anemia is a condition of low red blood cell mass or hemoglobin. Another way of prevention and control is to consume food sources of iron such as tofu. The general objective of this study was to determine the characteristics of "NAHUKOL" on the results of the acceptability test and iron levels of alternative snacks to prevent anemia. The research design used was experimental research with a total sample of 3 samples, the iron test sample used the most preferred sample and the control group. Data collection techniques used acceptability test and iron content test. the study was conducted from October to March 2023. The analytical technique used in the acceptability test was the Kruskal Wallis test and in the iron, test using the atomic absorption spectrophotometer method. The results of the research on the acceptability test obtained the most preferred formula was formulation 2. The iron content test obtained results in formulation 2 of 4.43 mg/100 g and the control group of 4.2 mg/100 g. NAHUKOL products (Tofu and Broccoli Nuggets) can be used as an alternative food to prevent anemia.

Three-Dimensional-Printed GelMA-KerMA Composite Patches as an Innovative Platform for Potential Tissue Engineering of Tympanic Membrane Perforations.

Tympanic membrane (TM) perforations, primarily induced by middle ear infections, the introduction of foreign objects into the ear, and acoustic trauma, lead to hearing abnormalities and ear infections. We describe the design and fabrication of a novel composite patch containing photocrosslinkable gelatin methacryloyl (GelMA) and keratin methacryloyl (KerMA) hydrogels. GelMA-KerMA patches containing conical microneedles in their design were developed using the digital light processing (DLP) 3D printing approach. Following this, the patches were biofunctionalized by applying a coaxial coating with PVA nanoparticles loaded with gentamicin (GEN) and fibroblast growth factor (FGF-2) with the Electrohydrodynamic Atomization (EHDA) method. The developed nanoparticle-coated 3D-printed patches were evaluated in terms of their chemical, morphological, mechanical, swelling, and degradation behavior. In addition, the GEN and FGF-2 release profiles, antimicrobial properties, and biocompatibility of the patches were examined in vitro. The morphological assessment verified the successful fabrication and nanoparticle coating of the 3D-printed GelMA-KerMA patches. The outcomes of antibacterial tests demonstrated that GEN@PVA/GelMA-KerMA patches exhibited substantial antibacterial efficacy against Staphylococcus aureus, Pseudomonas aeruginosa, and Escherichia coli. Furthermore, cell culture studies revealed that GelMA-KerMA patches were biocompatible with human adipose-derived mesenchymal stem cells (hADMSC) and supported cell attachment and proliferation without any cytotoxicity. These findings indicated that biofunctional 3D-printed GelMA-KerMA patches have the potential to be a promising therapeutic approach for addressing TM perforations.

Spatial distribution of potentially toxic elements in soils and water bodies of the Kostanay region in Kazakhstan

ABSTRACT Knowledge of the distribution patterns of potentially toxic elements (PTE) is essential for assessing and predicting the dynamics of landscapes under anthropogenic influences. As a case study, soil-forming rocks, soils and water bodies of the Kostanay region in the Republic of Kazakhstan were studied for the presence of potentially toxic elements (PTE) through analysing concentrations of different chemical elements within them. Study areas were selected across the region - ones with differing natural settings and liable to differing anthropogenic influences from industrial and agricultural landuses - and specific key sites were selected in each area from which soil and water samples were taken. Soil profiles were extracted, with the deepest horizons being taken as indicative of underlying soil-forming rocks, and with the upper horizons being taken as indicative of the soil per se. Soil samples were taken from soil profiles along horizons to study the distribution of chemical elements. These samples were analysed using the atomic absorption method to determine their respective contents of differing chemical elements, and hence PTE. The obtained data suggests the spatial distribution of PTEs across the soils and water bodies of the Kostanay region.

Study on the Preparation of Silicon-Based Anode Materials with Porous Structure by Etching

Silicon has the advantages of high specific capacity (4200 mAh/g), low lithium potential and abundant reserves, and is considered to be one of the most suitable materials for replacing graphite negative electrode. However, the commercial silicon particle size is too large to be used directly as an electrode material, and the silicon material will undergo huge volume expansion during the lithium insertion process, resulting in the fragmentation of the active substance falling off from the fluid collector, resulting in a sharp decline in battery capacity. This defect seriously affects the commercial application of silicon-based anode materials. In this paper, a kind of silicon anode material with porous structure is designed for the defect of silicon anode material. The aluminum-silicon alloy prepared by atomization method presents a three-dimensional porous spherical structure after etching, and the abundant holes reserve space for the volume expansion during the process of lithium silicon embedding and improve the transmission rate of lithium ions. It was found that when the silicon content was 12%, the reversible specific capacity of the material was 1269 mAh/g at 4000 mA/g current density, and the capacity retention rate of 100 cycles relative to the fourth cycle was 59.5%. Compared with ball-ground silicon, the capacity retention rate is increased by 25.7%. Therefore, this paper provides a new idea for the design of porous silicon-based anode materials.

Structural analysis of Kynurenic acid and derivatives by NMR spectroscopy and DFT calculations

The 4-quinolinone derivatives present a keto-enol tautomerism, which can be studied using different analytical techniques, including NMR. In this work, the spectroscopic study in solution of numerous derivatives with different substitution patterns in positions 1–4 of the quinolone rings, and their correlation with simulated spectra by density functional theory-gauge independent atomic orbitals method (DFT-GIAO) approximation is presented. Polyfunctionalized derivatives where the tautomeric equilibrium is blocked by N- or O-substitution allow us to observe the different behavior in chemical shifts by NMR. The study of some derivatives in the solid state by ss-NMR and X-ray Crystallography is also included.

Molecular dynamics simulation of mechanical properties of decagonal quasicrystal approximate phase Al2Fe

By using the molecular dynamics method, the tensile and elastic mechanical properties of Al2Fe (tI6 and oF24) alloys for decagonal quasicrystals approximation are simulated. Structural models for tI6 and oF24 are first established and then the appropriate embedded atom method (EAM) potential function is selected to analyze the effects of temperature and strain rate on the stress-strain relation, atomic structure and deformation mechanism. Furthermore, all the elastic constants Cij of tI6 and oF24 are calculated by the molecular dynamics explicit deformation method, and the crystal structure and stability of tI6 and oF24 are also judged. Besides, the elastic mechanical properties of tI6 and oF24 including bulk modulus, shear modulus, elastic modulus, and Poisson's ratio, are derived by means of both the general formula and the independent crystal system formula. The results show that the elastic modulus and tensile strength of tI6 and oF24 almost decrease linearly with increasing temperature. An increase of strain rate has little effect on the elastic modulus of tI6 and oF24, but it can result in an obvious increase of the tensile strength and ultimate strain. By calculating, tI6 possesses a stable tetragonal crystal structure and oF24 has a stable orthorhombic crystal structure, which are consistent with the previous results derived by the first-principle. The Young's modulus, shear modulus and Poisson's ratio display high anisotropy except for the bulk modulus. The anisotropic of oF24 is higher than that of tI6, while the stiffness and hardness of tI6 are greater than those of oF24. The present work can provide a theoretical reference for analyzing the mechanical properties of the approximate phase of decagonal quasicrystal as well as a novel numerical calculation method for determining the mechanical properties of related materials.