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Superparamagnetic Properties and Significant Applications of Iron Oxide Nanoparticles for Astonishing Efficacy—a Review
This paper reviewed the comprehensive literature survey on the physical, chemical, and the catalytic properties and applications of iron oxide nanoparticles. In recent years, iron oxide has made a versatile progress due to its outstanding magnetic property. The average crystallite size was reported in previous literatures in the range of 10–45 nm using Scherrer’s formula. The powder morphology was found to deliberate quasi-spherical and predominantly spherical shape. The specific surface area as measured by N{sub 2} adsorption BET isotherm was reported in the range of 17.6–26.21 m{sup 2}/g. Depending on the synthesis pathway there was, an inverse or normal spinel structure could be achieved. X-ray diffraction analysis revealed the crystallite size in the range between 8 and 42 nm. Fourier transform infrared spectroscopy reported the changes in functional group, stretching vibrations in the iron oxide nanoparticles. Scanning electron microscopy analysis showed most of Fe{sub 3}O{sub 4} nanoparticles were in spherical morphology with the particle size range between 10 and 26 nm. Vibrating sample magnetometer reported the magnetization value for Fe{sub 3}O{sub 4} nanoparticles.
Surface defects on the Gd{sub 2}Zr{sub 2}O{sub 7} oxide films grown on textured NiW technical substrates by chemical solution method
Epitaxial growth of oxide thin films has attracted much interest because of their broad applications in various fields. In this study, we investigated the microstructure of textured Gd{sub 2}Zr{sub 2}O{sub 7} films grown on (001)〈100〉 orientated NiW alloy substrates by a chemical solution deposition (CSD) method. The aging effect of precursor solution on defect formation was thoroughly investigated. A slight difference was observed between the as-obtained and aged precursor solutions with respect to the phase purity and global texture of films prepared using these solutions. However, the surface morphologies are different, i.e., some regular-shaped regions (mainly hexagonal or dodecagonal) were observed on the film prepared using the as-obtained precursor, whereas the film prepared using the aged precursor exhibits a homogeneous structure. Electron backscatter diffraction and scanning electron microscopy analyses showed that the Gd{sub 2}Zr{sub 2}O{sub 7} grains present within the regular-shaped regions are polycrystalline, whereas those present in the surrounding are epitaxial. Some polycrystalline regions ranging from several micrometers to several tens of micrometers grew across the NiW grain boundaries underneath. To understand this phenomenon, the properties of the precursors and corresponding xerogel were studied by Fourier transform infrared spectroscopy and coupled thermogravimetry/differential thermal analysis. The results showed that both the solutions mainly contain small Gd−Zr−O clusters obtained by the reaction of zirconium acetylacetonate with propionic acid during the precursor synthesis. The regular-shaped regions were probably formed by large Gd−Zr−O frameworks with a metastable structure in the solution with limited aging time. This study demonstrates the importance of the precise control of chemical reaction path to enhance the stability and homogeneity of the precursors of the CSD route. - Highlights: •We investigate microstructure of Gd{sub 2}Zr{sub 2}O{sub 7} films grown by a chemical solution route. •The aging effect of precursor solution on formation of surface defect was thoroughly studied. •Gd−Zr−O clusters are present in the precursor solutions.
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states
Abstract An open‐source software library for wavefunction analysis, libwfa, provides a comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring a hierarchy of interconnected visual and quantitative analysis methods. These tools afford compact graphical representations of various excited‐state processes, provide detailed insight into electronic structure, and are suitable for automated processing of large data sets. The analysis is based on reduced quantities, such as state and transition density matrices (DMs), and allows one to distill simple molecular orbital pictures of physical phenomena from intricate correlated wavefunctions. The implemented descriptors provide a rigorous link between many‐body wavefunctions and intuitive physical and chemical models, for example, exciton binding, double excitations, orbital relaxation, and polyradical character. A broad range of quantum‐chemical methods is interfaced with libwfa via a uniform interface layer in the form of DMs. This contribution reviews the structure of libwfa and highlights its capabilities by several representative use cases. This article is categorized under: Software > Quantum Chemistry Theoretical and Physical Chemistry > Spectroscopy
Microstructure and Phase Composition of Ni-Based Alloy Obtained by High-Speed Direct Laser Deposition
Phase composition and structural features of nickel-based alloy EP741 obtained by high-speed direct laser deposition were discussed in the paper. The technology of high-speed direct laser deposition has been successfully applied during the formation of samples with the various operating parameters of the experimental device. The laser power was between 450 and 1200 W, the scanning speed was 1.2 mm/s, the powder feed rate was 45 g/min, and the laser beam diameter was 1.2 mm. The structure and phase composition of the initial material and as-deposited samples were studied using optical and scanning electron microscopy, x-ray analysis and transmission electron microscopy. The investigation has shown that spherical particles of powder (EP741) can be used to form products by additive manufacturing with the presence of additional heat treatment, since almost all the as-deposited samples obtained do not contain cracks, and large volume of pores was observed only in the sample obtained with the power of 450 W. In addition, the phase composition of the as-deposited samples showed a high content of precipitating phase Ni{sub 3}(Al, Ti) in matrix, which is coherent to the solid solution based on nickel. In theory, the presence of Ni{sub 3}(Al, Ti) phase corresponds to the heat-treated nickel-base alloy obtained by standard methods of processing.
Effect of Preheating and Water Cooling on the Performance of Friction-Stir-Welded Aviation-Grade Aluminum Alloy Joints
This paper examined the effect of preheating and water cooling on the thermal, mechanical, metallurgical, and texture properties of friction-stir-welded AA6082. Joints are fabricated under different preheating (FSW-P) and water cooling (FSW-C) conditions. The experimental outcomes indicate that the preheating and water cooling enhance the mechanical properties of the joint. The maximum tensile strength of 295 MPa is obtained for FSW-P1. It is also observed that preheating has more impact on microhardness. Microstructural analysis using optical microscope and electron backscatter diffraction analysis indicated that FSW produced fine equiaxed grains in the nugget zone due to dynamic recrystallization. Texture analysis shows that finer grain grains are obtained under preheating and water cooling conditions. The minimum grain size of 5.3 µm is obtained under FSW-P1. X-ray diffraction analysis shows that Mg{sub 2}Si phase in nugget zone that is an indication of dissolution and formation of strengthening precipitates. Fracture analysis indicates that preheating also improves the ductility of the joint.
Study on dielectric behavior and harvesting properties of new Ba0.5Sr0.4Ca0.1TiO3/poly(ether imide) composite films
Highlights: • 1% Nb{sub 2}O{sub 5} doped Ba{sub 0.5}Sr{sub 0.4}Ca{sub 0.1}TiO{sub 3} particles (BST) were prepared and characterized. • BST/poly(ether imide) composite films were prepared. • The composite films were flexible and exhibited high thermal stability. • The dielectric constant values of the films increased by introducing BST particles. • The films exhibit the ability to generate electrical energy from mechanical one. - Abstract: Barium strontium titanate particles with composition of Ba{sub 0.5}Sr{sub 0.4}Ca{sub 0.1}TiO{sub 3} were prepared by sol-gel method and doped with 1% Nb{sub 2}O{sub 5}. Poly(ether imide) composite films were obtained by mixing particles into a poly(amic acid) solution and casting onto glass plates followed by thermal treatment. The films were investigated by Fourier transform of infrared spectroscopy, thermogravimetric analysis, scanning electron microscopy and broadband dielectric spectroscopy. They exhibited good thermal stability having the initial decomposition temperature above 773 K. The dielectric constant was in the range of 3.08–4.17 (room temperature and 1 kHz), and the dielectric loss maintained low values over a large interval of frequency and temperature. The subglass transitions γ and β, the α-relaxation corresponding to the glass transition and the conductivity process of the composite films were evidenced and correlated with the particle content. The ability to generate electrical energy on mechanical impulse was also evaluated.
The impact of inverse photoemission spectroscopy measurements on regioregular poly(3-hexylthiophene) films
Inverse photoemission spectroscopy (IPES) enables the characterization of the density of states of unoccupied energy states above the Fermi level. However, due to the relatively high electron currents required to achieve useful signal to noise ratios, sample damage is a concern. Regioregular poly(3-hexylthiophene) (rr-P3HT) was used to systematically study the influence of electron radiation during IPES measurements on a prototypical conductive polymer. A series of IPES measurements exposing the samples to a range of electron fluxes was performed. An analysis of the electronic structure and the morphology showed that significant changes occurred in the investigated samples depending on the electron flux. X-ray diffraction results revealed that the root cause of the spectral changes is most likely related to crystallization of the film in an edge-on orientation. This was confirmed by Raman spectroscopy where both the C-C and C=C stretch modes shifted to lower frequencies after 5 IPES scans indicating a more ordered molecular structure. The observation of these stretch modes even after exposure to higher electron flux indicates that the main chemical structure of the P3HT molecules remains mostly intact during the IPES measurements. The absence of significant changes in C 1s and S 2p photoemission core level lines also confirmed this conclusion.
The effects of carbonaceous inclusions and their distributions on dynamic failure processes in boron carbide ceramics
Commercially available boron carbide ceramics typically have heterogeneous microstructures that contain distributions of processing-induced inclusions. The inclusions that are rich in carbon (i.e., carbonaceous) govern the underlying mechanisms of brittle fracture through wing crack formation, and thus dictate the mechanical response of the ceramic. In this study, we investigate the dynamic failure of five boron carbide ceramic materials with different inclusion populations. All of the materials were prepared by hot-pressing; four of these boron carbides contained different sizes and concentrations of carbonaceous inclusions, while one contained no carbonaceous inclusions. The heterogeneity distributions were characterized in some detail for statistical analysis using scanning electron microscopy and quantitative image analysis. A modified compression Kolsky bar setup with in situ ultra-high-speed microscopic imaging (10 million frames per second) was then used to study the influence of the inclusion distributions on the dynamic failure processes in these materials, at nominal high strain rates of 10 2 -10 3 s -1 . The in situ ultra-high-speed microscopy highlighted the link between micro and macroscale failure processes and demonstrated that the carbonaceous inclusions are indeed the preferential sites for nucleation of wing cracks, as previously hypothesized based on post-mortem observations. The relative orientation of an inclusion with respect to the compression axis was shown to affect the likelihood that it would participate in crack nucleation. In conclusion, all of the ceramics were also found to have orientation-dependent peak compressive stress, regardless of the presence of carbonaceous inclusions, suggesting that grain orientation distributions are also important.
Covalent integration of polymers and porous organic frameworks
Covalent integration of polymers and porous organic frameworks (POFs), including metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and hydrogen-bonded organic frameworks (HOFs), represent a promising strategy for overcoming the existing limitations of traditional porous materials. This integration allows for the combination of the advantages of polymers, i.e., flexibility, processability and chemical versatility etc., and the superiority of POFs, like the structural integrity, tunable porosity and the high surface area, creating a type of hybrid materials. These resulting polymer-POF hybrid materials exhibit enhanced mechanical strength, chemical stability and functional diversity, thus opening up new opportunities for applications across a large variety of fields, such as gas separation, catalysis, biomedical applications, environmental remediation and energy storage. In this review, an overview of synthetic routes and strategies on how to covalently integrate different polymers with various POFs is discussed, especially with a particular focus on methods like polymerization within, on and among POF structures. To investigate the unique properties and functions of these resultant hybrid materials, the characterization techniques, including nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), gas adsorption analysis (BET) and computational modeling and machine learning, are also presented. The ability of polymer-POFs to manipulate the pore environments at the molecular level affords these materials a wide range of applications, providing a versatile platform for future advancements in material science. Looking forward, to fully realize the potential of these hybrid materials, the authors highlight the scalability, green synthesis methods, and potential for stimuli-responsive polymer-POF materials as critical areas for future research.
Development of liquid cells for high resolution imaging and chemical analysis in situ with Transmission Electron Microscopy
The development of liquid cells for transmission electron microscopy (TEM) have enabled breakthroughs in the study of nanoscale structural, morphological, or chemical changes during materials growth and applications [1]. The challenges of achieving high resolution imaging and chemical analysis through liquids often arise from the liquid cells being too thick. Making ultra-thin freestanding membranes and controlling the liquid thickness are some of the key attributes to the recent liquid cell developments.
Electron holography of devices with epitaxial layers
Applicability of electron holography to deep submicron Si devices with epitaxial layers is limited due to lack of the mean inner potential data and effects of the sample tilt. The mean inner potential V{sub 0} = 12.75 V of the intrinsic epitaxial SiGe was measured by electron holography in devices with Ge content C{sub Ge} = 18%. Nanobeam electron diffraction analysis performed on the same device structure showed that SiGe is strain-free in [220] direction. Our results showed good correlation with simulations of the mean inner potential of the strain-free SiGe using density function theory. A new method is proposed in this paper to correct electron holography data for the overlap of potentials of Si and the epitaxial layer, which is caused by the sample tilt. The method was applied to the analysis of the dopant diffusion in p-Field-effect Transistor devices with the identical gate length L = 30 nm, which had alternative SiGe geometry in the source and drain regions and was subjected to different thermal processing. Results have helped to understand electrical data acquired from the same devices in terms of dopant diffusion.
Electronic parameters in cobalt-based perovskite-type oxides as descriptors for chemocatalytic reactions
Perovskite-type transition metal (TM) oxides are effective catalysts in oxidation and decomposition reactions. Yet, the effect of compositional variation on catalytic efficacy is not well understood. The present analysis of electronic characteristics of B-site substituted LaCoO3 derivatives via in situ X-ray absorption spectroscopy (XAS) establishes correlations of electronic parameters with reaction rates: TM t2g and eg orbital occupancy yield volcano-type or non-linear correlations with NO oxidation, CO oxidation and N2O decomposition rates. Covalent O 2p-TM 3d interaction, in ultra-high vacuum, is a linear descriptor for reaction rates in NO oxidation and CO oxidation, and for N2O decomposition rates in O2 presence. Covalency crucially determines the ability of the catalytically active sites to interact with surface species during the kinetically relevant step of the reaction. The nature of the kinetically relevant step and of surface species involved lead to the vast effect of XAS measurement conditions on the validity of correlations.
Analysis of Plane-Parallel Electron Beam Propagation in Different Media by Numerical Simulation Methods
Simulation by the Monte Carlo method is widely used to calculate the character of ionizing radiation interaction with substance. A wide variety of programs based on the given method allows users to choose the most suitable package for solving computational problems. In turn, it is important to know exactly restrictions of numerical systems to avoid gross errors. Results of estimation of the feasibility of application of the program PCLab (Computer Laboratory, version 9.9) for numerical simulation of the electron energy distribution absorbed in beryllium, aluminum, gold, and water for industrial, research, and clinical beams are presented. The data obtained using programs ITS and Geant4 being the most popular software packages for solving the given problems and the program PCLab are presented in the graphic form. A comparison and an analysis of the results obtained demonstrate the feasibility of application of the program PCLab for simulation of the absorbed energy distribution and dose of electrons in various materials for energies in the range 1–20 MeV.
Effect of heat treatment variables on the formation of precipitate free zones (PFZs) in Mg-8Al-0.5Zn alloy
Highlights: • The effect of heat treatment variables on the development of PFZs in the AZ80 Mg alloy has been systematically examined. • PFZ width is found to be strongly dependant on aging temperature as compared to aging time. • The PFZ width in the AZ80 alloy is found to be weakly dependant on the solution temperature and quenching rate. • The solute depletion is found to be the dominant factor in explaining the evolution of PFZ width. - Abstract: The present study is focussed on investigating the effect of heat treatment variables on the formation of precipitate free zones (PFZs) in the AZ80 Mg alloy. The effect of solutionizing temperature, quenching media, aging temperature and time on the PFZ development has been systematically examined. Scanning electron microscopy and nanoindentation were employed to characterize the PFZ regions. Electron probe micro analysis (EPMA) was used to examine the role of solute depletion in the formation of these zones. Moreover, the estimation of vacancy concentration profiles near the grain boundary was used to investigate the role of vacancy depletion. The solute depletion is found to be the dominant mechanism in the development of PFZ regions as compared to vacancy.
Epoxy elastomers reinforced with functionalized multi-walled carbon nanotubes as stimuli-responsive shape memory materials
In this work, the incorporation of multiwalled carbon nanotubes (MWCNT) into epoxy-based elastomers was carried out in order to obtain nanocomposite systems with shape memory effect. For the preparation of elastomeric matrices, p-bis(2,3-epoxypropoxy)-α-methylstilbene (DOMS) was cured with sebacic acid. DOMS was synthesized in our laboratory and it is characterized by a rigid-rod, potentially liquid crystalline structure. A lightly cross-linked liquid crystalline elastomer was obtained. As for nanocomposites, variable amounts (0.75, 1.50, 3.0, 6.0, 12.0 wt.%) of COOH-MWCNTs were employed. In order to improve the nanotubes dispersibility and the interfacial adhesion with the epoxy matrix, an optimized two-step procedure was developed, which consisted in grafting the epoxy monomer onto the nanotube surface and then curing it in presence of crosslinking agent. DOMS-functionalized MWCNT were characterized through solvent dispersion experiments, FTIR spectroscopy and TGA analysis, which demonstrated the occurred covalent functionalization of the nanotubes with the epoxy monomers. The morphological analysis through electron microscopy demonstrated that this was an efficient strategy to improve the dispersion of nanotubes within the matrix. The second part of the work was devoted to the structural, thermal, mechanical and electric characterization of elastomeric nanocomposites. The results indicated a general improvement of properties of nanocomposites. Also, independently of the nanotube content, a smectic phase formed. Shape memory features of LC systems were also evaluated. It was demonstrated the shape could be recovered through heating, solvent immersion, as well as upon the application of an electrical field.
Formation, structure, and thermal stability evolution of ternesite based on a single-stage sintering process
Highlights: • The synthesis of high-purity ternesite based on a single-stage sintering process was firstly studied. • The formation mechanism and crystallization behaviour of ternesite during sintering were investigated. • The structure perfection and symmetry of ternesite crystals were increased with its growth. • The growth and structural development of ternesite crystals during sintering resulted in a higher thermal stability of itself. Ternesite was prepared via a single-stage solid-state reaction from stoichiometric quantities of the CaCO{sub 3}, SiO{sub 2} and CaSO{sub 4}·2H{sub 2}O precursors. In this paper, the formation, structure, and thermal stability evolution of ternesite during sintering were investigated ex situ after quenching. The optimal sintering temperature for the formation of high-purity ternesite was approximately 1200 °C for 12 h, of which the purity level can reach as high as 96.3%. The results from scanning electron microscopy analysis suggest that the formation of ternesite benefited from the preformation of the intermediate silicate phase. Increasing the sintering temperature from 1100 °C to approximately 1250 °C was favourable for the growth of ternesite crystals, and a prolonged duration can also promote this behaviour. The structural perfection and symmetry of ternesite crystals increased with its growth, which was demonstrated by a multimethod approach. By means of thermal analysis, the growth and structural development of ternesite crystals during sintering eventually resulted in a higher thermal stability.
Single-particle imaging without symmetry constraints at an X-ray free-electron laser
The analysis of a single-particle imaging (SPI) experiment performed at the AMO beamline at LCLS as part of the SPI initiative is presented here. A workflow for the three-dimensional virus reconstruction of the PR772 bacteriophage from measured single-particle data is developed. It consists of several well defined steps including single-hit diffraction data classification, refined filtering of the classified data, reconstruction of three-dimensional scattered intensity from the experimental diffraction patterns by orientation determination and a final three-dimensional reconstruction of the virus electron density without symmetry constraints. The analysis developed here revealed and quantified nanoscale features of the PR772 virus measured in this experiment, with the obtained resolution better than 10 nm, with a clear indication that the structure was compressed in one direction and, as such, deviates from ideal icosahedral symmetry.