Search Results (623)

Nanocrystalline (NC) materials have widespread industrial usage. X-ray and neutron diffraction techniques are primary tools for studying the structural and microstructural features of NC materials. Selected area electron diffraction (SAED) patterns collected using a transmission electron microscope (TEM) on polycrystalline nanostructured materials, featuring nested rings, that are analogous to Debye–Scherrer patterns, possess similar potentials to aid materials characterisation. The utility of SAED patterns is further enhanced by the possibility of applying crystallographic approaches, like full pattern fitting procedures, based on Rietveld refinement algorithms, enabling the evaluation of material features, such as crystallite size, lattice distortions, defect structures, and the presence of secondary phases even from very small volume scale. In this paper, we have discussed the possibilities afforded by a Rietveld code applied to SAED patterns of NC materials, including the mathematical implementation of the two-beam dynamical correction model in MAUD software (version 2.9996), and a critical discussion of the results obtained on different NC materials. Full article

The TiB₂ film exhibits exceptional hardness and chemical stability due to its unique crystal structure and robust covalent bonds, but it also demonstrates high brittleness and poor toughness, which restricts its practical applications in engineering. By appropriately incorporating metal dopants, the toughness of the ceramic matrix can be enhanced without compromising its inherent hardness. In this study, TiB₂ films with different nickel contents (0–32.22 at.%) were fabricated through radio frequency magnetron sputtering. The microstructure, chemical composition, phase structure, and mechanical properties were analyzed using scanning electron microscopy, transmission electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy and nanoindentation tester. The pure TiB₂ film exhibited (0001) and (0002) peaks; however, the addition of nickel resulted in broadening of the (0001) peak and disappearance of the (0002) peak, and no crystalline nickel or other nickel-containing phases could be identified. It was found that the incorporation of nickel refines the grain structure of titanium diboride, with nickel present in an amorphous form at the boundaries of titanium diboride, thereby forming a wrapped structure. The enrichment of nickel at the grain boundary becomes more pronounced as the nickel content is further increased, which hinders the growth of TiB₂ grains, resulting in the thinning of columnar crystals and formation of nanocrystalline in the film, and the coating hardness remains above 20 GPa, when the nickel content is less than 10.83 at.%. With the increase in nickel content, titanium diboride exhibited a tendency to form an amorphous structure, while nickel became increasingly enriched at the boundaries, and the coating hardness and elastic modulus decreased. The wrapped microstructure could absorb the energy generated by compressive shear stress through plastic deformation, which should be beneficial to improve the toughness of the coatings. The addition of nickel enhanced the adhesion between the film and substrate while reducing the friction coefficient of the film. Specifically, when the nickel content reached 4.26 at.%, a notable enhancement in both nanohardness and toughness was observed for nanocomposite films. Full article

Nickel–titanium (NiTi) shape memory alloys are promising materials for orthopedic implants due to their unique mechanical properties, including superelasticity and shape memory effect. However, the high nickel content in NiTi alloys raises concerns about biocompatibility and potential cytotoxic effects. This review focuses on the recent advancements in surface modification techniques aimed at enhancing the properties of NiTi alloys for biomedical applications, with particular emphasis on low-temperature glow discharge plasma oxidation methods. The review explores various surface engineering strategies, including oxidation, nitriding, ion implantation, laser treatments, and the deposition of protective coatings. Among these, low-temperature plasma oxidation stands out for its ability to produce uniform, nanocrystalline layers of titanium dioxide (TiO₂), titanium nitride (TiN), and nitrogen-doped TiO₂ layers, significantly enhancing corrosion resistance, reducing nickel ion release, and promoting osseointegration. Plasma-assisted oxynitriding processes enable the creation of multifunctional coatings with improved mechanical and biological properties. The applications of modified NiTi alloys in orthopedic implants, including spinal fixation devices, joint prostheses, and fracture fixation systems, are also discussed. Despite these promising advancements, challenges remain in achieving large-scale reproducibility, controlling process parameters, and reducing production costs. Future research directions include integrating bioactive and antibacterial coatings, enhancing surface structuring for controlled biological responses, and expanding clinical validation. Addressing these challenges can unlock the full potential of surface-modified NiTi alloys in advanced orthopedic applications for safer, longer-lasting, and more effective medical implants. Full article

Amorphous and nanocrystalline alloys, as novel soft magnetic materials, can enable high efficiency in a wide range of power conversion techniques. Their wide application requires a thorough understanding of the fundamental material mechanisms, typical characteristics, device design, and applications. The first part of this review briefly overviews the development of amorphous and nanocrystalline alloys, including the structures of soft magnetic composites (SMCs), the key performance, and the underlying property-structure correction mechanisms. The second part discusses three kinds of high-power conversion applications of amorphous and nanocrystalline alloys, such as power electronics transformers (PETs), high-power inductors, and high-power electric motors. Further detailed analysis of these materials and applications are reviewed. Finally, some critical issues and future challenges for material tailoring, device design, and power conversion application are also highlighted. Full article

Silver gallium sulfide (AgGaS₂) is a ternary A^(I)B^(III)X^(VI)₂-type semiconductor featuring a direct bandgap and high chemical stability. Structurally resembling diamond, AgGaS₂ has gained considerable attention as a highly promising material for nonlinear optical applications such as second harmonic generation and optical parametric oscillation. In attempts to expand the research scope, on the one hand, AgGaS₂-derived bulk materials with similar diamond-like configurations have been investigated for the enhancement of nonlinear optics performance, especially the improvement of laser-induced damage thresholds and/or nonlinear coefficients; on the other hand, nanoscale AgGaS₂ and its derivatives have been synthesized with sizes as low as the exciton Bohr radius for the realization of potential applications in the fields of optoelectronics and lighting. This review article focuses on recent advancements and future opportunities in the design of both bulk and nanocrystalline AgGaS₂ and its derivatives, covering structural, electronic, and chemical aspects. By delving into the properties of AgGaS₂ in bulk and nanocrystalline states, this review aims to deepen the understanding of chalcopyrite materials and maximize their utilization in photon conversion and beyond. Full article

We used density functional theory with a hybrid functional to investigate the structure and properties of [4H]_Si (hydrogarnet) defects in α-quartz as well as the reactions of these defects with electron holes and extra hydrogen atoms and ions. The results demonstrate the depassivation mechanisms of hydrogen-passivated silicon vacancies in α-quartz, providing a detailed understanding of their stability, electronic properties, and behaviour in different charge states. While fully hydrogen passivated silicon vacancies are electrically inert, the partial removal of hydrogen atoms activates these defects as hole traps, altering the defect states and influencing the electronic properties of the material. Our calculations of the hydrogen migration mechanisms predict the low energy barriers for H⁺, H⁰, and H⁻, with the lowest barrier of 0.28 eV for neutral hydrogen migration between parallel c-channels and a similar barrier for H⁺ migration along the c-channels. The reactions of electron holes and hydrogen species with [4H]_Si defects lead to the breaking of O–H bonds and the formation of non-bridging oxygen hole centres (NBOHCs) within the Si vacancies. The calculated optical absorption energies of these centres are close to those attributed to individual NBOHCs in glass samples. These findings can be useful for understanding the role of [4H]_Si defects in bulk and nanocrystalline quartz as well as in SiO₂-based electronic devices. Full article

Fracture toughness is a critical indicator for the application of NiTi alloys in medical fields. We propose to enhance the fracture toughness of NiTi alloys by controlling the spatial grain size (GS) gradient. Utilizing rolling processes and heat treatment technology, three categories of NiTi alloys with distinct spatial GS distributions were fabricated and subsequently examined through multi-field synchronous fracture tests. It is found that the one with a locally ultra-high GS gradient (20 nm−3.4 μm) has significantly enhanced fracture toughness, which is as high as 412% of that of the normally distributed nano-grains with an average GS of 8 nm and 178% of that of the coarse-grains with an average GS of 100 nm. Theoretical analysis reveals that in such a gradient structure, phase transition in the coarse-grained matrix greatly absorbs the surface energy of subcritical and stable propagation. Meanwhile, the locally non-uniform GS distribution leads to deviation and tortuosity of the crack path, increasing the critical fracture stress. Furthermore, the nanocrystalline clusters distributed in the form of network nodes reduce the stress intensity factor due to their higher elastic modulus compared to the coarse-grained matrix. This work provides guidance for developing new gradient nanostructured NiTi alloys with high fracture toughness. Full article

Depending on high permeability, high Curie temperature, and low eddy current loss noise, nanocrystalline alloys, as the innermost layer, exhibit great potential in the construction of cylindrical magnetic shielding systems with a high shielding coefficient and low magnetic noise. This study compares a magnetic noise of 1 Hz, simulated by the finite element method (FEM), of a cylindrical nanocrystalline magnetic shield with different structural parameters based on the measured initial permeability of commercial Fe-based nanocrystalline (1K107). The simulated results demonstrate that the magnetic noise is irrelevant to the pump and probe hole diameter. The magnetic noise of a nanocrystalline cylinder with a fixed length gradually increases with the rise in aspect ratio. The radial and axial magnetic noise of a nanocrystalline cylinder with a fixed diameter can reach optimal values when the aspect ratio is 1.3 and 1.4, respectively. The layer thickness of a nanocrystalline cylinder is negatively correlated to magnetic noise. Additionally, by comparing the 1 Hz magnetic noise of a cylindrical nanocrystalline magnetic shield with varying initial permeability, it can be concluded that an increase in loss factor results in an increase in magnetic noise. These results are useful for the design of a high-performance passive magnetic shield with low magnetic noise. Full article

The sol-gel process was used to create titanium dioxide (TiO₂) nanoparticles, a nanocrystalline semiconductor. How several synthesis factors, such as titanium precursor concentration, annealing temperature, and peptization temperature, affected the structural and morphological properties of TiO₂ nanoparticles were thoroughly explored. X-ray diffraction (XRD), infrared spectroscopy (IR), scanning electron microscopy (SEM), measurements of the specific surface area and pore size using the BET method, and UV-visible diffuse reflectance spectroscopy were all used in this investigation. The specific surface area determined by BET analysis decreased with increasing calcination temperature. The XRD analysis showed that a composite sample consisting mainly of anatase with minor brookite phases was obtained when the titanium precursor concentration ranged between 0.2 and 0.4 M, whereas a concentration of 0.5 M resulted in the formation of pure anatase. The photocatalytic activity of the synthesized TiO₂ powders under different operational parameters was evaluated for the common commercial textile dye, i.e., methylene blue (MB). It was experimented that the model pollutant decoloration follows the Langmuir–Hinshelwood (L-H) model. In view of this detailed research work, it was observed that the TiO₂ produced with a titanium precursor concentration of 0.3 M, a pH value of 5 during the peptization step, and an annealing temperature of 600 °C were found to be the best conditions for this catalytic degradation process. When used in conjunction with a TiO₂ concentration of 0.04 g/L and a reactor suspension pH value of 6.0, the TiO₂ catalyst produced a stunning 98% degradation of methylene blue under these circumstances. Full article

Nanocrystalline TiO₂ is a perspective semiconductor gas-sensing material due to its long-term stability of performance, but it is limited in application because of high electrical resistance. In this paper, a gas-sensing nanocomposite material with p-p heterojunction is introduced based on p-conducting Cr-doped TiO₂ in combination with p-conducting Cr₂O₃. Materials were synthesized via a single-step flame spray pyrolysis (FSP) technique and comprehensively studied by X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) specific surface area analysis, transition electron microscopy (TEM), energy dispersive X-ray (EDX) spectroscopy, X-ray photoelectron spectroscopy (XPS), electron paramagnetic resonance (EPR), and Raman spectroscopy. Gas sensor performance in direct current (DC) mode was studied toward a number of gasses (H₂, CO, CH₄, NO₂, H₂S, NH₃) as well as volatile organic compounds (VOCs) (acetone, methanol, and formaldehyde) in dry and humid conditions. The long-term stability of the obtained materials’ gas sensor performance was evaluated alongside with an ex situ study of structural evolution. High sensitivity toward oxygenated VOCs and a lower detection limit below ppm level with a limited influence of humidity were shown. The long-term gas sensor performance stability of the obtained materials and its connection to the defect structure of doped TiO₂ is demonstrated. Full article

Co_1−xMn_xFe₂O₄ nanoparticles (0 ≤ x ≤ 1) have been prepared via the hydrothermal method. The prepared samples were studied using X-ray diffraction measurements (XRD), transmission electron microscopy (TEM), Raman spectroscopy, and magnetic measurements. All studied samples were found to be single phases and to have a cubic Fd-3m structure. The average crystalline sizes are between 7.8 and 15 nm. EDS analysis confirmed the presence of cobalt, manganese, iron, and oxygen in all prepared samples. It was found by Raman spectroscopy that Fe³⁺ would be placed on octahedral sites while Fe²⁺ would, in turn, be displaced to tetrahedral sites while Mn ions will be placed on both sites. Both Mn²⁺ and Mn⁴⁺ are present in studied ferrites. The experimental saturation magnetizations for doped samples are much higher when compared with previous reports, reaching values between 3.71 and 6.7 μ_B/f.u. The doping with Mn in nanocrystalline cobalt ferrite enhanced the magnetic properties due to changes in the cation distribution between the two sublattices. The higher magnetic moments are explained by the presence of Mn⁴⁺ ions located preferentially on tetrahedral sites while Mn²⁺ prefer octahedral sites, and by the high quality and crystallinity of our samples the nanoparticles being almost monodomain. Large values of the coercive field were found at 4.2 K while the hysteresis is almost absent in all investigated samples at room temperature. Full article

Biomass, though a major energy source, remains underutilized. Biochar from biomass pyrolysis, with its high porosity and surface area, is especially useful as catalyst support, enhancing catalytic activity and reducing electron recombination in photocatalysis. Indonesia, the world’s top palm oil producer, generated around 12 million tons of empty fruit bunches (EFBs) in 2023, making EFBs a promising biochar source. This study synthesizes biochar from leftover EFB fibers at 500, 800, and 1000 °C, analyzing structural changes via infrared and Raman spectroscopy, along with particle size and surface area analysis, laying the groundwork for future biochar research. The smallest particle size and highest surface area gained was 71.1 nm and 10.6 × 10² m²/g. Spectroscopic analysis indicates that biochar produced at 1000 °C has produced nano-crystalline graphite with a crystallite size of approximately 5.47 nm. This provides higher defect density, although with lower conductivity. Other studies indicate that our biochar can be used as catalyst support for various green energy-related applications, i.e., counter electrodes, electrocatalysts, and photocatalysts. Full article

Nowadays, the application of protective multicomponent coatings based on hard metal nitrides is increasingly used to increase the resistance of structures and tools to wear, corrosion, and oxidation. In the present work, the multicomponent system Ti-Al-Ta-Si-N is studied, which has high hardness and crack resistance combined with thermal stability and oxidation resistance. The process of formation of the nanocrystalline structure of the coating during its deposition on materials plays a key role in the optimization of these properties. The nanocrystalline structure of the coating is formed due to Si impurity, which is poorly soluble in the Ti_1−x−yAl_xTa_yN system based on B1-TiN and segregates mainly along grain boundaries, forming grain boundary amorphous phases of Si_zN type. In order to find the optimal composition of multicomponent coatings with improved physical and mechanical properties, it is necessary to understand the peculiarities of interaction of Si impurity with the surface of B1-TiN phase in the presence of Al and Ta substitutional impurities. In the present work, with the help of first-principles calculations of electronic and atomic structure of (001) and (111) surfaces of the Ti_1−x−yAl_xTa_yN system with adsorbed Si atom and the interatomic bond study apparatus based on the calculation of a crystal orbital Hamilton population and a crystal orbital bond index, the nature of the bonds between adsorbed Si and the N, Ti, Al, and Ta atoms of the Ti_1−x−yAl_xTa_yN surface system has been studied. It was found that the binding energy of Si with the Ti_1−x−yAl_xTa_yN surface system can be both higher and lower than the binding energy of its bonding with the surface of the binary TiN compound depending on the position of the Al and Ta substitution atoms in the surface layers. The Si bonding with the atoms of the Ti_1−x−yAl_xTa_yN surface is ionic–covalent in nature. It is shown that the Si-Ta interaction has the highest degree of covalency and strength, and the Si-Al interaction is predominantly ionic in most cases considered and is weaker than the Si-Ti and Si-N bonds. Impurity atoms of Al or Ta have very little effect on the Si-Ti and Si-N bonds due to the local nature of the bonds in the Ti_1−x−yAl_xTa_yN surface system with adsorbed silicon atoms. Full article

We present a novel method for preparing bioactive and biomineralized calcium phosphate (mCP)-loaded biopolymer composite scaffolds with a porous structure. Two types of polymers were investigated as matrices: one natural, cellulose acetate (CA), and one synthetic, polycaprolactone (PCL). Biomineralized calcium phosphate particles were synthesized via wet chemical precipitation, followed by the addition of organic biominerals, such as magnesium gluconate and zinc gluconate, to enhance the bioactivity of the pure CP phase. We compared the morphological and chemical characteristics of the two types of composites and assessed the effect of biomineralization on the particle structure of pure CP. The precipitated CP primarily consisted of nanocrystalline apatite, and the addition of organic trace elements significantly influenced the morphology by reducing particle size. FE-SEM elemental mapping confirmed the successful incorporation of mCP particles into both CA and PCL polymer matrices. Short-term immersion tests revealed that the decomposition rate of both composites is slow, with moderate and gradual ionic dissolution observed via ICP-OES measurements. The weight loss of the PCL-based composite during immersion was minimal, decreasing by only 0.5%, while the CA-based composite initially exhibited a slight weight increase before gradually decreasing over time. Full article

Double perovskite materials have emerged as key players in the realm of advanced materials due to their unique structural and functional properties. This research mainly focuses on the synthesis and comprehensive characterization of Ba₂CoWO₆ double perovskite nanopowders utilizing a high-temperature conventional solid-state reaction technique. The successful formation of Ba₂CoWO₆ powders was confirmed through detailed analysis employing advanced characterization techniques. Rietveld refinement of X-ray diffraction (XRD) and Raman data established that Ba₂CoWO₆ crystallizes in a cubic crystal structure with the space group Fm-3m, indicative of a highly ordered perovskite lattice. The typical crystallite size, approximately 65 nm, highlights the nanocrystalline nature of the material. Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) discovered a distinctive morphology characterized by spherical shaped particles, suggesting a complex particle formation process influenced by synthesis conditions. To probe the electronic structure, X-ray Photoelectron Spectroscopy (XPS) identified cobalt and tungsten valence states, critical for understanding dielectric properties associated with localized charge carriers. The semiconducting character of the synthesized Ba₂CoWO₆ nanocrystalline material was confirmed through UV-Visible analysis, which revealed an energy bandgap value of 3.3 eV, which aligns well with the theoretical predictions, indicating the accuracy and reliability of the experimental results. The photoluminescence spectrum exhibited two distinct emissions in the blue-green region. These emissions were attributed to the transitions ³P₀→³H₄, ³P₀→³H₅, and ³P₀→³H₆, primarily resulting from the contributions of Ba²⁺ ions. The dielectric characteristics of the compound were analyzed across a different range of frequencies, spanning from 1 kHz to 1 MHz. Magnetic characterization using Vibrating Sample Magnetometry (VSM) revealed antiferromagnetic behavior of Ba₂CoWO₆ ceramics at room temperature, attributed to super-exchange interactions between Co³⁺ and W⁵⁺ ions mediated by oxygen ions in the perovskite lattice. Additionally, first-principles calculations based on the Generalized Gradient Approximation (GGA+U) with a modified Becke–Johnson (mBJ) potential were employed to gain a deeper understanding of the structural and electronic properties of the materials. This approach involved systematically varying the Hubbard U parameter to optimize the description of electron correlation effects. These results deliver an extensive understanding of the structural, optical, morphological, electronic, and magnetic properties of Ba₂CoWO₆ ceramics, underscoring their potential for electronic and magnetic device applications. Full article