Crystals, Volume 14, Issue 5 (May 2024) – 47 articles

In this paper, the electronic structures of rare earth (Nd, Er)-doped MgO were investigated using density functional theory (DFT), with Hubbard on-site corrections (U_eff) applied to rare earth elements. Li was considered a co-dopant. Defect complexes were involved, instead of a single dopant atom, in the supercell. The splitting and distribution of the 4f ground states of Nd and Er dopants in the band gap changed by co-doping Li. The calculation results provide insights into the influences of Li on the optical properties of rare-earth-doped MgO. Full article

This study explores the potential of aluminum wine bottles as a sustainable alternative to traditional glass bottles, emphasizing their recyclability and environmental advantages. It reviews the potential use of Al-Mn-Mg 3xxx alloys in beverage can bodies and examines various applications of aluminum containers in packaging, including recyclable beverage containers. The manufacturing processes for aluminum bottles, including casting, rolling, punching, and deformation techniques, are discussed in detail, with a particular focus on their impact on mechanical properties and microstructure. The preference for 1xxx aluminum alloys in impact extrusion is explained, highlighting their lower flow stress and higher formability compared to 3xxx alloys, and the microstructural changes induced by various processing steps are analyzed. Challenges related to using recycled aluminum and their effects on mechanical properties and microstructure during aluminum bottle production are also addressed. One objective is to increase the proportion of recycled alloyed material used in aluminum bottle manufacturing. Depending on the technique employed, the fraction of alloyed recycled material can vary. The percentage of recycled alloyed material (3xxx series Al alloys) in cold backward impact extrusion could be raised by 60%. High-speed blow forming could facilitate the production of aluminum bottles with a recycled alloyed material ranging from 50 to 100% of the 3xxx series aluminum can body alloys. The high-speed drawing and ironing (DWI) process can produce large-format aluminum bottles (up to 750 mL), utilizing at least 90% of the recycled 3xxx series can body stock. Furthermore, the paper discusses the importance of optimized heat treatment designs in enhancing mechanical properties and controlling microstructural evolution in alloyed aluminum materials, such as 3xxx series alloys. The study concludes with a need for further research to deepen our understanding of the metallurgical aspects of aluminum bottle manufacturing and to optimize the use of recycled aluminum in packaging solutions, with a specific focus on improving mechanical properties and microstructural integrity. This comprehensive review aims to contribute to the development of more sustainable packaging practices in the beverage industry by providing insights into the interplay between manufacturing processes, mechanical properties, and microstructure of aluminum bottles. Full article

Knowledge of hydrogen locations and protonation states is critical for a fundamental understanding of biological macromolecular function/interactions, and neutron macromolecular crystallography (NMX) is uniquely suited among the experimental structural-determination methods to provide this information. However, despite its potential, NMX remains a relatively niche technique, due to substantial limitations. This review explores NMX’s role amongst the evolving landscape of structural biology, comparing and contrasting it to the historical gold standard of X-ray macromolecular crystallography (X-ray MX) and the increasingly prevalent electron-based methods—i.e., electron microscopy (EM) and electron diffraction (ED). Forthcoming developments (e.g., the European Spallation Source in Lund, Sweden, coming online) are expected to substantially address current limitations and ensure NMX will remain relevant in the coming decades. Full article

Thermoelectric (TE) materials play a crucial role in converting energy between heat and electricity, essentially for environmentally friendly renewable energy conversion technologies aimed at addressing the global energy crisis. Significant advances in TE performance have been achieved over the past decades in various TE materials through key approaches, such as nanostructuring, band engineering, and high-entropy engineering. Among them, the design of high-entropy materials has recently emerged as a forefront strategy to achieve significantly low thermal conductivity, attributed to severe lattice distortion and microstructure effects, thereby enhancing the materials’ figure of merit (zT). This review reveals the progress of high-entropy TE materials developed in the past decade. It discusses high-entropy-driven structural stabilization to maintain favorable electrical transport properties, achieving low lattice thermal conductivity, and the impact of high entropy on mechanical properties. Furthermore, the review explores the theoretical development of high-entropy TE material and discusses potential strategies for future advancements in this field through interactions among experimental and theoretical studies. Full article

Inorganic scintillation crystals have been widely used in applications of high-energy physics, nuclear medical imaging, industrial nondestructive inspection, etc. In this work, a single crystal Ba₃Y(PO₄)₃ (BYP) with 1.0 at% Ce³⁺-doping concentration was first grown by the Czochralski method, and the electronic structure was calculated using first principles based on density functional theory. In addition, a series of Ce³⁺-doped BYP phosphors were synthesized, and the fluorescence emission under UV excitation was measured through low-temperature spectroscopy, containing double-peaked emission from 5d–4f transition and self-trapped exciton recombination. A comparison of the UV and X-ray-excited fluorescence spectra reveals the existence of oxygen vacancies as well as F+ centers in the crystal. The air annealing of the crystal effectively reduces the thermoluminescence defects but reduces the emission intensity under UV or X-ray excitation. The BYP:Ce crystal shows a fast decay lifetime of 15.5 ns, and the fast component is as short as 8 ns. The results show that the Ce³⁺-doped BYP crystal has potential as a kind of scintillator with fast decay properties. Full article

Four types of perfluoroarene-substituted and the corresponding non-fluorinated Pt(II) complexes, [PtCl₂L] (L = 1 and 2), were prepared with 4,4′-bis(pentafluorophenyl)-2,2′-bipyridine (1a), 4,4′-diphenyl-2,2′-bipyridine (1b), 4,4′-bis(2-pentafluorophenylethynyl)-2,2′-bipyridine (2a), and 4,4′-bis(2-phenylethynyl)-2,2′-bipyridine (2b), respectively, to understand the role of perfluoroaromatic substitution and acetylene linkers on molecular structures and their induced supramolecular associations. The pentafluorophenyl groups lead to significant changes in electron distribution within the Pt(II) complexes, notably causing absorption bands to red-shift due to a metal-to-ligand charge transfer from nucleophilic platinum ions and demonstrating stabilization effects on the bands by fluorination in experimental and theoretical studies. The results of altering electron density and reducing the metal’s nucleophilic tendencies through fluorination and the use of an acetylene linker are discussed, accompanied by crystal structures, the corresponding Hirshfeld surface analysis, and DFT calculations. Full article

The field of materials science has experienced a transformative shift with the emergence of high-entropy materials (HEMs), which possess a unique combination of properties that traditional single-phase materials lack. Among these, high-entropy nitrides (HENs) stand out for their exceptional mechanical strength, thermal stability, and resistance to extreme environments, making them highly sought after for applications in aerospace, defense, and energy sectors. Central to the design of these materials is their entropy forming ability (EFA), a measure of a material’s propensity to form a single-phase, disordered structure. This study introduces the application of the sure independence screening and sparsifying operator (SISSO), a machine learning technique, to predict the EFA of HEN ceramics. By utilizing a rich dataset curated from theoretical computational data, SISSO has been trained to identify the most critical features contributing to EFA. The model’s strong interpretability allows for the extraction of complex mathematical expressions, providing deep insights into the material’s composition and its impact on EFA. The predictive performance of the SISSO model is meticulously validated against theoretical benchmarks and compared with other machine learning methodologies, demonstrating its superior accuracy and reliability. This research not only contributes to the growing body of knowledge on HEMs but also paves the way for the efficient discovery and development of new HEN materials with tailored properties for advanced technological applications. Full article

Coatings with tunable multifunctional features are important for several technological applications. Ti-based materials have been used in diverse applications ranging from metallic diodes in electronic devices up to medical implants. This work uses ab initio calculations to achieve a more fundamental understanding of the structural and electronic properties of β-TiNb and its passive TiO₂ film surfaces upon Ag addition, investigating the alterations in the electronic band gap and the stability of the antibacterial coating. We find that Ag’s 4d electrons introduce localized electron states, characterized by bonding features with the favoured Ti first neighbour atoms, approximately −5 eV below the fermi level in both β-TiNb bulk and surface. Ag’s binding energy on β-TiNb(110) depends on the local environment (the lattice site and the type of bonded surface atoms) ranging from −2.70 eV up to −4.21 eV for the adatom on a four-fold Ti site, offering a variety of options for the design of a stable coating or for Ag ion release. In Ti–O terminated anatase and rutile (001) surfaces, surface states are introduced altering the TiO₂ band gap. Silver is bonded more strongly, and therefore creates a more stable antibacterial coat on rutile than on anatase. In addition, the Ag coating exhibits enhanced 4d electron states at the highest occupied state on anatase (001),which are extended from −5 eV up to the Fermi level on rutile (001), which might be altered depending on the coat structural features, thus creating systems with tunable electronic band gap that can be used for the design of thin film semiconductors. Full article

The influence of chloride ion (Cl⁻) concentration on the corrosion mechanism of WC–MgO composites has been studied in this work. The results suggest that the corrosion resistance of WC–MgO composite decreases first and then increases with the increase in Cl⁻ concentration. Solution conductivity and dissolved oxygen content are the main influence factors. The solution conductivity determines the charge transfer process, and the dissolved oxygen determines the cathodic oxygen absorption reaction. The corrosion characteristic is typical pitting corrosion. Meanwhile, the corrosion mechanism contains an oxidation process of the WC matrix and the dissolution destruction of the MgO toughening phase. The formation of the WO₃ corrosion layer hinders the general corrosion to protect the inner material. However, the dissolution of MgO induces the initiation of pitting. The local alkaline caused by MgO dissolution promotes the dissolution of the WC matrix, which leads to the expansion of pitting. Full article

The collapsible loess will rapidly soften and lose its bearing capacity when soaked in water. Under a mild condition (20 °C), the biomimetic inorganic agent, diammonium phosphate (DAP), reacts with calcite in the collapsible loess, producing a stronger bonding material, hydroxyapatite (HAP), to modify and stabilize the soil. Uniaxial compression, permeability tests, and morphological analysis using X-ray diffraction and scanning electron microscopy equipped with an energy X-ray dispersive system were used to assess the effectiveness of DAP stabilization on the collapsible loess. The results indicated that HAP improved the inter-particle bonding within the loess, filled the pores within particles, reduced the permeability, and consequently mitigated the collapsibility of the loess. The compressive strength of the DAP-treated loess increased as DAP concentration increased. Following 28 days of curing, the compressive strength of the loess treated with a 3.0 mol/L DAP solution was six times greater than that of the untreated group. DAP’s reinforcement effect on the loess was superior to that of cement. The compressive strength of the DAP-treated loess was about double that of the cement-treated loess and the permeability coefficient was reduced by more than 50% at equivalent solid content. Furthermore, DAP generated 82% fewer carbon emissions compared to Portland cement. Considering eco-friendly and sustainable development, DAP offers a more competitive alternative for modification and stabilization of loess. Full article

Recent experiments devoted to characterizing the behavior of sessile ferroelectric liquid droplets on ferroelectric solid substrates have shown the existence of a droplet electromechanical Rayleigh-like instability. The instability is induced by the bulk polarization of the ferroelectric fluid, which couples to the polarization of the underlying substrate through its fringing field and solid–fluid interface coupling. With the aim of characterizing this phenomenon, namely the coupling between the polarizations of a fluid and a solid material, we studied the behavior of ferroelectric liquid droplets confined between two solid substrates, arranged in different configurations, realized to generate fringing fields with different profiles. The results show that the features of the droplets instability are indeed affected by the specific fringing field shape in a way dominated by the minimization of the electrostatic energy associated with the bulk polarization of the ferroelectric fluid. Full article

In this study, hot compression experiments were conducted on cast TC21 titanium alloy using a Gleeble-1500D thermal simulation compression tester, and the hot-compressed specimens were heat-treated. The data obtained after analyzing the thermal compression of cast TC21 titanium alloy were analyzed to construct a thermal machining diagram with a strain of 0.8 and to optimize the machining window. This study investigated the microstructure of the alloy after hot pressing experiments and heat treatment, applying the study of the microstructure evolution law of cast TC21 titanium alloy. The analysis of the tissue evolution law established the dynamic and static recrystallization volume fraction as a function of heat deformation parameters. The results show that the optimal processing window for cast TC21 titanium alloy is a deformation temperature in the range of 1373 K–1423 K and a strain rate of 0.1 s⁻¹. The increase in deformation volume and deformation temperature both favor recrystallization and make the recrystallization volume fraction increase, but the increase in strain rate will inhibit the increase in the recrystallization degree to some extent. The dynamic and static recrystallization equations for the cast TC21 titanium alloy at different temperatures were constructed. The experimental measurements of recrystallization volume fraction are in good agreement with the predicted values. Full article

This article is devoted to the study of the effect of ZnO nanoparticles on the development of tolerance to salt stress in rye samples. As a quantitative criterion for assessing the degree of oxidative stress, the amount of H₂O₂ released in the samples during growth was determined. For these purposes, an electrochemical sensor based on hydrothermally synthesized wall-shaped NiO nanostructures was developed. This sensor has been proven to demonstrate high sensitivity (2474 µA·mM⁻¹), a low limit of detection (1.59 µM), good selectivity against common interferents, and excellent long-term stability. The investigation reveals that the incorporation of ZnO nanoparticles in irrigation water notably enhances rye’s ability to combat salt stress, resulting in a decrease in detected H₂O₂ levels (up to 70%), coupled with beneficial effects on morphological traits and photosynthetic rates. Full article

The homoleptic cationic complex formed by reacting suitable manganese(II) salts with 2,2′-bipyridine-1,1′-dioxide (bipyO₂) has been subjected to several studies in the past because of its peculiar absorption and electrochemical features. Here, the first single-crystal X-ray structure determination of a [Mn(bipyO₂)₃]²⁺ salt is reported, where the charge of the cation is balanced by perchlorate anions. The hydrated salt [Mn(bipyO₂)₃](ClO₄)₂ crystallizes in the monoclinic system (P2₁/n space group) and the asymmetric unit contains three cationic complexes and six perchlorate anions. The environment of the manganese(II) ions is best described as octahedral, with scarce variations among the three cations in the asymmetric unit. The bipyO₂ ligands exhibit κ² coordination mode, forming seven-membered metallacycles. The X-ray outcomes have been used as the starting point for DFT and TDDFT calculations, aimed to elucidate the charge transfer origin of the noticeable absorption in the visible range. The MLCT nature is confirmed by the hole and electron distributions associated with the spin-allowed transitions. DFT calculations on the related manganese(III) complex indicate that the geometry of [Mn(bipyO₂)₃]²⁺ changes only slightly upon oxidation, in agreement with the reversible electrochemical behaviour experimentally observed. Full article

This investigation explores the structural and electronic properties of low-temperature-grown (InAs)₄(GaAs)₃/Be-doped InAlAs and InGaAs/Be-doped InAlAs multiple quantum wells (MQWs), utilizing migration-enhanced epitaxy (MEE) and conventional molecular beam epitaxy (MBE) growth mode. Through comprehensive characterization methods including transmission electron microscopy (TEM), Raman spectroscopy, atomic force microscopy (AFM), pump–probe transient reflectivity, and Hall effect measurements, the study reveals significant distinctions between the two types of MQWs. The (InAs)₄(GaAs)₃/Be-doped InAlAs MQWs grown via the MEE mode exhibit enhanced periodicity and interface quality over the InGaAs/Be-InAlAs MQWs grown through the conventional molecule beam epitaxy (MBE) mode, as evidenced by TEM. The AFM results indicate lower surface roughness for the (InAs)₄(GaAs)₃/Be-doped InAlAs MQWs by using the MEE mode. Raman spectroscopy reveals weaker disorder-activated modes in the (InAs)₄(GaAs)₃/Be-doped InAlAs MQWs by using the MEE mode. This originates from utilizing the (InAs)₄(GaAs)₃ short period superlattices rather than InGaAs, which suppresses the arbitrary distribution of Ga and In atoms during the InGaAs growth. Furthermore, pump–probe transient reflectivity measurements show shorter carrier lifetimes in the (InAs)₄(GaAs)₃/Be-doped InAlAs MQWs, attributed to a higher density of antisite defects. It is noteworthy that room temperature Hall measurements imply that the mobility of (InAs)₄(GaAs)₃/Be-doped InAlAs MQWs grown at a low temperature of 250 °C via the MEE mode is superior to that of InGaAs/Be-doped InAlAs MQWs grown in the conventional MBE growth mode, reaching 2230 cm²/V.s. The reason for the higher mobility of (InAs)₄(GaAs)₃/Be-doped InAlAs MQWs is that this short-period superlattice structure can effectively suppress alloy scattering caused by the arbitrary distribution of In and Ga atoms during the growth process of the InGaAs ternary alloy. These results exhibit the promise of the MEE growth approach for growing high-performance MQWs for advanced optoelectronic applications, notably for high-speed optoelectronic devices like THz photoconductive antennas. Full article

The treatment of large amounts of copper slag is an unavoidable issue resulting from the high demand for copper during the global transition to a sustainable development path. Metal-rich copper slag might serve as a potential source of metals through secondary recovery. In this study, two copper slags (CS1 and CS2) with different metallurgical properties were characterized, focusing on secondary metal recovery. The X-ray diffraction (XRD) results show that fayalite (Fe₂SiO₄) and magnetite (Fe₃O₄) were the main crystalline phases in both CS1 and CS2. In addition, CS2 exhibited a more stable amorphous silicate network than CS1, which was attributed to the differences in the content of Si-O-3NBO linkages. The sequential extraction of Zn, Cu, Fe, and Pb from the slags was also explored, with the Cu content in CS1 being substantially lower than that in CS2. All metals were distributed in the F5 residue fraction. Cu was the most mobile metal as a result of the large proportion of soluble fractions (F1–F3), followed by Zn and Fe. This study explored the chemical speciation of Zn, Cu, Fe, and Pb from copper slags, which has practical implications for secondary metal recovery from such materials. Full article

The demands of low-Curie-temperature (~−10 °C) positive temperature coefficient (PTC) thermistors are increasing in advanced precision integrated circuits and other industries. In this paper, the Nb-doped Ba_0.55Sr_0.45TiO₃(BST)-based PTC resistivity materials are reported. The effects of the sintering process, especially the cooling rate on the PTC properties of the material, are investigated. The results indicate that the Ba_0.55Sr_0.45Ti_0.9985Nb_0.0015O₃ composition of the prepared PTC ceramics demonstrates promising PTC characteristics. These include a Curie temperature as low as −13 °C, a high temperature coefficient of 0.296 at −3.4 °C, a large enough resistivity change of 3.1 over a narrow phase transition temperature range of approximately 38 °C, and moderate resistivity below the Curie temperature. Such properties suggest that the Ba_0.55Sr_0.45Ti_0.9985Nb_0.0015O₃ ceramics are likely suitable for use in thermal management systems designed for low-temperature control. Full article

Cu-based ternary oxides with delafossite structure have received considerable attention in recent years for their versatility in a wide range of applications, among which is the possibility to use them in heterostructure solar cells as hole transport layers, due to their promising behavior as p-type conducting oxides. Ab initio calculations have been performed with density functional theory to investigate the role of the trivalent metal within the CuMO₂ structure and the dependence of structural and electronic properties with the species (M = Al, Ga, In, Fe, Cr, Co, Sc, Y) occupying the site of the metal. Generalized Gradient Approximation also including a Hubbard term and nonlocal Heyd–Scuseria–Enzerhof screened hybrid functional schemes were tested and their results were compared. Excellent agreement with experimental lattice parameters and measured gaps have been found. The use of hybrid functionals in HSE approximation considerably improves the bandgaps when compared with the experimental results but takes considerable time to converge, hence the need to explore less demanding methodologies. Trends in the geometry as well as in the electronic properties are discussed, and the effect of mixing different metals (CuM_xN_1−xO₂, M, N being the aforementioned elements) in the geometry and electronic properties of these delafossite materials is investigated. Due to the high cost of HSE calculations, especially when supercells are needed to model several x concentrations, statistical models and techniques based on machine learning have also been explored to predict HSE bandgap values from GGA and structural information. Full article

The tensile properties of reduced activation ferritic/martensitic (RAFM) steels are significantly influenced by neutron irradiation. Here, a mechanism-based model taking account of the typical ductile damage process of void nucleation, growth, and coalescence was used to study the temperature and irradiation effects. The elastic–plastic response of RAFM steels irradiated up to 20 dpa was investigated by applying the GTN model coupled with different work hardening models. Through a numerical study of tensile curves, the GTN parameters were identified reasonably and satisfying simulation results were obtained. A combination of Swift law and Voce law was used to define the flow behavior of irradiated RAFM steels. The deformation localization could be adjusted effectively via setting the nucleation parameter ε_n close to the strain where necking occurs. Because ε_n changed with uniform elongation, ε_n decreased with the testing temperature and rose with an irradiation temperature above 300 °C. The nucleation parameter f_n increased with the testing temperature for RAFM steels before irradiation. For irradiated RAFM steels, f_n barely changed when the irradiation temperature was below 300 °C and then it rose at a higher irradiation temperature. Meanwhile, the ultimate strength of the simulated and experimental curves showed good agreement, indicating that this method can be applied to engineering design. Full article

Cone-beam computed tomography (CBCT) has emerged in recent years as an adequate alternative to mammography and tomosynthesis due to the several advantages over traditional mammography, including its ability to provide 3D images, its reduced radiation dose, and its ability to image dense breasts more effectively and conduct more effective breast compressions, etc. Furthermore, CBCT is capable of providing images with high sensitivity and specificity, allowing a more accurate evaluation, even of dense breasts, where mammography and tomosynthesis may lead to a false diagnosis. Clinical and experimental CBCT systems rely on cesium iodine (CsI:Tl) scintillators for X-ray energy conversion. This study comprises an investigation among different novel CBCT detector technologies, consisting either of scintillators (BGO, LSO:Ce, LYSO:Ce, LuAG:Ce, CaF₂:Eu, LaBr₃:Ce) or semiconductors (Silicon, CZT) in order to define the optimum detector design for a future experimental setup, dedicated to breast imaging. For this purpose, a micro-CBCT system was adapted, using GATE v9.2.1, consisting of the aforementioned various detection schemes. Two phantom configurations were selected: (a) an aluminum capillary positioned at the center of the field of view in order to calculate the system’s spatial resolution and (b) a breast phantom consisting of spheres of different materials, such that their characteristics are close to the breast composition. Breast phantom contrast-to-noise ratios (CNRs) were extracted from the phantom’s tomographic images. The images were reconstructed with filtered back projection (FBP) and ordered subsets expectation-maximization (OSEM) algorithms. The semiconductors acted satisfactorily in low-density matter, while LYSO:Ce, LaBr₃:Ce, and LuAG:Ce presented adequate CNRs for all the different spheres’ densities. The energy converters that are presented in this study were evaluated for their performance against the standard CsI:Tl crystal. Full article

Aluminum (Al) components of high quality often require an optimal ratio of lightness and favorable mechanical properties. In order to improve the physical-mechanical properties of Al, an aluminum oxide (Al₂O₃) film is usually formed on the surface of Al, which itself is characterized by high strength, hardness, corrosion resistance, and other technical properties. Unfortunately, depending on the conditions, the oxide film may be formed from different crystal phases on the Al surface, which are not always of desirable quality, i.e., the α-Al₂O₃ phase. The present review demonstrates that the properties of the Al₂O₃ film may be improved by Al processing with a laser beam according to the scheme: Al (Al alloy) → electrochemical anodizing → treatment with laser irradiation → α-Al₂O₃. Both Al substrate and the anodizing electrolyte affect the phase transformation of anodic Al₂O₃. Laser irradiation of the Al₂O₃ surface leads to high heating and cooling rates, which may promote the formation of a highly crystalline α-Al₂O₃ phase on anodic Al₂O₃. Full article

Ge_1−xSn_x growth on a new sapphire platform has been demonstrated. This involved the growth of GeSn on Ge/GaAs layers using the algorithm developed. The resultant growths of Ge on GaAs/AlAs/sapphire and Ge_1−xSn_x on Ge/GaAs/AlAs/sapphire were investigated by in situ and ex situ characterization techniques to ascertain the surface morphology, crystal structure, and quality. The growth mode of Ge on GaAs was predominantly two-dimensional (2D), which signifies a layer-by-layer deposition, contributing to enhanced crystal quality in the Ge/GaAs system. The growth of Ge_1−xSn_x with 10% Sn on a graded profile for 30 min shows uniform composition and a strong peak on the reciprocal space map (RSM). On the other hand, the partially relaxed growth of the alloy on RSM was established. Full article

Defect complexes consisting of point defects induced by the doping of rare earth elements (Nd, Er) into lutetium oxide (Lu₂O₃) host were investigated with respect to defect formation energies and defect configurations using atomistic simulations with General Utility Lattice Program (GULP). The site preferences of the substitutional point defects of the dopants and the occupation between the two available cationic sites, the 8b and 24d sites, were analyzed. Additionally, the impacts of Li on the doping of rare earth elements into Lu₂O₃ were revealed from the viewpoints of energy and structure. Dopant pairs in the nearest neighbor configurations (8b + 8b), (8b + 24d), and (24d + 24d) were considered. The results contribute to the understanding of structures of defects in rare earth-doped Lu₂O₃. Full article

Aluminum matrix composites (AMCs) have garnered significant attention across various industrial sectors owing to their remarkable properties compared to conventional engineering materials. These include low density, high strength-to-weight ratio, excellent corrosion resistance, enhanced wear resistance, and favorable high-temperature properties. These materials find extensive applications in the military, automotive, and aerospace industries. AMCs are manufactured using diverse processing techniques, tailored to their specific classifications. Over three decades of intensive research have yielded numerous scientific revelations regarding the internal and extrinsic influences of ceramic reinforcement on the mechanical, thermomechanical, tribological, and physical characteristics of AMCs. In recent times, AMCs have witnessed a surge in usage across high-tech structural and functional domains, encompassing sports and recreation, automotive, aerospace, defense, and thermal management applications. Notably, studies on particle-reinforced cast AMCs originated in India during the 1970s, attained industrial maturity in developed nations, and are now progressively penetrating the mainstream materials arena. This study provides a comprehensive understanding of AMC material systems, encompassing processing, microstructure, characteristics, and applications, with the latest advancements in the field. Full article

The conventional synthesis of the Metal–Organic Framework (MOF) MIL-101(Cr)-SO₃H employs hydrofluoric acid as the modulator, posing handling challenges due to its irritating, corrosive, and toxic nature, as well as its reactivity with glass and metals. This study aims to find a new hydrofluoric acid-free synthesis route for MIL-101(Cr)-SO₃H, proposing acetic acid and nitric acid as modulator alternatives. Four MIL-101(Cr)-SO₃H samples were prepared: one without any modulator and the other three using a similar volume of either hydrofluoric acid, acetic acid, or nitric acid as the modulator. The so-obtained mass yield ranked as follows: without any modulator (32.6%) > acetic acid (29.6%) > nitric acid (25.2%) >> hydrofluoric acid (2.2%), whereas the total pore volume and BET surface area followed the order: hydrofluoric acid (0.87 cm³ g⁻¹, 1862 m² g⁻¹) > nitric acid (0.81 cm³ g⁻¹, 1554 m² g⁻¹) > acetic acid (0.72 cm³ g⁻¹, 1374 m² g⁻¹) > without any modulator (0.69 cm³ g⁻¹, 1342 m² g⁻¹). Despite the superior texture parameters obtained using hydrofluoric acid, the low synthesis yield and associated risks make this route non-viable. Acetic or nitric acid-based synthesis offers a promising alternative with a drastically higher yield, safer handling, and reduced environmental impact. In an attempt to improve the textural properties of the hydrofluoric acid-free MOFs, a series of samples were produced with increasing amounts of acetic acid, achieving BET surface areas of up to 1504 m² g⁻¹ and pore volumes of up to 0.81 cm³ g⁻¹. Full article

Intentionally adding select ions such as Al³⁺ could be helpful in controlling the crystal habit of KDP crystal for high yield of optics. The study of how Al³⁺ ions affect crystal quality can provide a basis for selecting an appropriate doping level without negatively affecting the optical properties of crystals. Here, the influence of Al³⁺ ions on the crystal structure and properties of KDP crystals have been investigated by using first-principles calculations. Theoretical calculations show that Al³⁺ ions mainly replace K sites in KDP crystals and could complex with intrinsic V_H⁻ point defects to form Al_K²⁺ + 2V_H⁻ cluster defects. The linear absorption spectra indicate that the presence of Al³⁺ ions has minimal impact on the linear absorption of KDP crystals, aligning well with the experimental findings. And Al³⁺ ions could cause a slight shortening of the band gap of KDP crystals. However, these ions could bring significant deformations of O-H bonds. As the concentration of Al³⁺ ions increase, more O-H bonds linking to PO₄ groups are distorted in KDP crystals. As a result, the structural instability could be fast enhanced with increasing the defect concentration. Therefore, high concentrations of Al³⁺ ions could cause the instability of the crystal structure, which finally affects the laser-induced damage resistance of the KDP crystals. This manuscript contributes to a more comprehensive understanding of the physical mechanisms by which different impurity ions affect the optical properties of KDP crystals. Full article

Sunstone is a member of the feldspar group. Natural sunstones from Oregon exhibit unique optical effects and hold significant market value. However, since 2008, there has been a persistent issue of diffused red feldspars masquerading as natural sunstones in the market, severely undermining consumer confidence in purchasing natural sunstones. Fluorescence characteristics under 305–335 nm ultraviolet excitation are considered an effective method for distinguishing copper-diffused red feldspars from natural sunstones. In this paper, through detailed analysis and testing of ten market-acquired red and green feldspar samples, including UV-vis spectra, microscopic characteristics, fluorescence spectra, and chemical compositions, we validate the efficacy of fluorescence characteristics in identifying copper-diffused feldspars. The results verify the widespread prevalence of copper diffusion treatment in market-acquired red and green feldspars, shedding light on their treatment history and providing valuable insights for jewelry consumers. This research not only enhances our understanding of sunstone treatments but also strengthens the reliability and applicability of fluorescence spectroscopy in gemstone identification, offering promising prospects for its broader adoption in the jewelry market. Full article

Tetra-n-butylammonium Bromide (TBAB) finds extensive use in diverse applications. An in-depth investigation into the effects of the formation conditions on TBAB hydrate is necessary to optimize the application process. This work focuses on examining the influence of the mass concentration of TBAB solution and the cooling rate on TBAB hydrate formation through optical microscopy and Raman spectroscopy. The TBAB hydrate formation process occurs in a confined space created by an optical sheet with a 0.03 mm deep groove. Four TBAB solutions of 13. 8 wt%, 18 wt%, 32 wt%, and 40 wt% are investigated, and the supercooling required for hydrate nucleation increases with concentration at a cooling rate of 0.5 K/min. Notably, Type A TBAB hydrate preferentially forms in all of the solutions, although type B hydrate is thermodynamically stable in the two dilute solutions. At a larger cooling rate of 2 K/min, two distinct crystal growth patterns are observed: one controlled by mass transfer and the other regulated by heat transfer. Increasing the cooling rate not only alters the optical morphology, but also reduces the supercooling due to a decrease in the Gibbs free energy barrier caused by a larger temperature gradient. This is beneficial for practical applications as it helps to alleviate the supercooling degree. Full article

In recent years, the widespread application of Mg alloy casting and Mg alloy products has generated a large amount of Mg alloy waste. This experiment used a single factor experimental analysis method to study the optimal process for removing Fe from Mg alloy AM50A waste, and developed an efficient Fe removal and regeneration process for Mg alloy AM50A. It was found that the optimal refining temperature for removing Fe ions was 670 °C, the optimal refining (RJ-2) agent mass ratio was 1.5%, and the optimal refining time was 40 min. Regenerated J40-1.5-AM50A Mg alloy was prepared using the best refining process, and its composition and mechanical properties were tested and analyzed. The experimental results show that the composition of the regenerated J40-1.5-AM50A Mg alloy prepared by this method is consistent with AM50A, with an Fe removal rate of 96.2%. The mechanical properties were improved compared to the original AM50A sample, with a maximum tensile strength increase of 1.611 KN and a tensile strength increase of 26.333 MPa. The elongation after fracture is 2.25 times that of the original sample. Research has shown that the RJ-2 refining agent can provide mechanical properties of magnesium alloys during the refining process. By analyzing the composition, XRD, SEM, and EDS of AM50A (Fe) and J40-1.5-AM50A, it was found that the refining process accelerates the removal of Fe in the form of Fe deposition. Full article

The mechanisms of formation of induced intrinsic and impurity radiative states, which consist of intrinsic and impurity electron–hole-trapping center states in irradiated ${Ca}_2{P}_2{O}_7-Mn$ and ${Ca}_2{P}_2{O}_7$ phosphates, were investigated using thermoactivation and vacuum-ultraviolet spectroscopy methods. These centers are excited at photon energies of 4.0 eV and 4.5 eV, which are within the matrix’s transparency region. New radiative-induced states at 3.06 eV and 2.92 eV are demonstrated to be generated upon the excitation of anions by photons with energies of 5.0 and 5.64 eV. This process is due to charge transfer from the ion to the impurities, specifically ${Mn}^{2+}(O^{2-}-{Mn}^{2+})$ and the neighboring ion $O_{ }^{2-}-(P_2{O}_7{)}^{4-}$. Furthermore, upon the excitation of matrix anions with photon energies exceeding the band gap (8.0–8.25 eV), electron-trapping by impurities such as ${Mn}^{2+}$ and $(P_2{O}_7{)}^{4-}$ ions results. Full article