Search Results (334)

The anisotropic nature of cup ears formed during the deep drawing of sheet metals is governed by the distribution of crystallographic orientation in interaction between earing. In this study, we examined the orientation development of a cube-oriented aluminum single crystal to couple the deep drawing kinematics with the formation of anisotropic orientations. A quarter model of a circular deep-drawn blank was simulated in the finite element software using a user-defined material subroutine. A cube-oriented aluminum single crystal was designed to serve as a reference and trace the orientation evolution in the deep drawing process. After the deep drawing, the bottom, wall, and flange of the drawn cup were investigated at azimuthal angles ($\alpha$ ) of 0° and 45° with respect to the radial direction (RD) in terms of the orientation. Our findings show that the change in the lattice orientation could be attributed to the rotation induced by drawing and bending processes under kinematic constraints. Thus, the initial cube orientation developed into different orientations during the deep drawing. The type-A slip system mainly contributed to the radial strain at α = 0°, and type-B and C slip systems accounted for the longitudinal and circumferential strains at α = 45°. Full article

Arginine kinase is a key phosphagen kinase in invertebrates that facilitates rapid ATP regeneration by reversibly transferring phosphate groups between phosphoarginine and ADP. Structural studies have shown that the enzyme adopts distinct conformations in its ligand-free and ligand-bound states, known as the “open” and “closed” forms, respectively. These conformational changes are crucial for catalytic activity, enabling precise positioning of active-site residues and loop closure during phosphoryl transfer. Transition-state analog complexes have provided additional insights by mimicking intermediate states of catalysis, supporting the functional relevance of the open/closed structural model. Furthermore, studies across multiple species reveal how monomeric and dimeric forms of arginine kinase contribute to its allosteric regulation and substrate specificity. Beyond its metabolic role, arginine kinase is also recognized as a major allergen in crustaceans. Its structural uniqueness and absence in vertebrates make it a promising candidate for selective drug targeting. By integrating crystallographic data with functional context, this review highlights conserved features and species-specific variations of arginine kinase that may inform the design of inhibitors. Such molecules have the potential to serve both as antiparasitic agents and as novel therapeutics to manage crustacean-related allergic responses in humans. Full article

Bi₆Fe₂Ti₃O₁₈ (BFTO) ceramics were synthesized via a solid-state reaction route using stoichiometric amounts of Bi₂O₃, TiO₂, and Fe₂O₃ powders. A thermal analysis of the powder mixture was conducted to optimize the heat treatment parameters. Energy-dispersive X-ray spectroscopy (EDS) confirmed the conservation of the chemical composition following calcination. Final densification was achieved through hot pressing. The crystal structure of the sintered samples, examined via X-ray diffraction at room temperature, revealed a tetragonal symmetry for BFTO ceramics sintered at 850 °C. Electron backscatter diffraction (EBSD) provided detailed insight into the crystallographic orientation and microstructure. Broadband dielectric spectroscopy (BBDS) was employed to investigate the dielectric response of BFTO ceramics over a frequency range of 10 mHz to 10 MHz and a temperature range of −30 °C to +200 °C. The temperature dependence of the relative permittivity (ε_r) and dielectric loss tangent (tan δ) were measured within a frequency range of 100 kHz to 900 kHz and a temperature range of 25 °C to 570 °C. The impedance data obtained from the BBDS measurements were validated using the Kramers–Kronig test and modeled using the Kohlrausch–Williams–Watts (KWW) function. The stretching parameter (β) ranged from ~0.72 to 0.82 in the impedance formalism within the temperature range from 200 °C to 20 °C. Full article

This study proposes a coupled constitutive model that captures the anisotropic failure characteristics and damage evolution of nickel-based single-crystal (SX) superalloys under various temperature conditions. The model accounts for both creep rate and material damage evolution, enabling accurate prediction of the typical three-stage creep curves, macroscopic fracture morphologies, and microstructural features under uniaxial tensile creep for specimens with different crystallographic orientations. Creep behavior of SX superalloys was simulated under multiple orientations and various temperature-stress conditions using the proposed model. The resulting creep curves aligned well with experimental observations, thereby validating the model’s feasibility and accuracy. Furthermore, a finite element model of cylindrical specimens was established, and simulations of the macroscopic fracture morphology were performed using a user-defined material subroutine. By integrating the rafting theory governed by interfacial energy density, the model successfully predicts the rafting morphology of the microstructure at the fracture surface for different crystallographic orientations. The proposed model maintains low programming complexity and computational cost while effectively predicting the creep life and deformation behavior of anisotropic materials. The model accurately captures the three-stage creep deformation behavior of SX specimens and provides reliable predictions of stress fields and microstructural changes at critical cross-sections. The model demonstrates high accuracy in life prediction, with all predicted results falling within a ±1.5× error band and an average error of 14.6%. Full article

As renewable energy technologies advance, identifying efficient photocatalytic materials for water splitting to produce hydrogen has become an important research focus in materials science. This study presents a multi-task regression model (MTRM) designed to predict the conduction band minimum (CBM), valence band maximum (VBM), and solar-to-hydrogen efficiency (STH) of inorganic materials. Utilizing crystallographic and band gap data from over 15,000 materials in the SNUMAT database, machine-learning methods are applied to predict CBM and VBM, which are subsequently used as additional features to estimate STH. A deep neural network framework with a multi-branch, multi-task regression structure is employed to address the issue of error propagation in traditional cascading models by enabling feature sharing and joint optimization of the tasks. The calculated results show that, while traditional tree-based models perform well in single-task predictions, MTRM achieves superior performance in the multi-task setting, particularly for STH prediction, with an MSE of 0.0001 and an R² of 0.8265, significantly outperforming cascading approaches. This research provides a new approach to predicting photocatalytic material performance and demonstrates the potential of multi-task learning in materials science. Full article

This study provides a comprehensive analysis of the fatigue cracking behavior of super martensitic stainless steel in air and water environments, highlighting the critical influence of environmental factors on its mechanical properties. By examining the distribution of fatigue test data, the Weibull three-parameter model was identified as the most accurate descriptor of fatigue life data in both environments. Key findings reveal that, in air, cracks predominantly propagate along the densest crystallographic planes, whereas, in water, corrosive media significantly accelerate crack initiation and propagation, reducing fatigue resistance, creating more tortuous crack paths, and inducing microvoids and secondary cracks at the crack tip. These corrosive effects adversely alter the material’s microstructure, profoundly impacting fatigue life and crack propagation rates. The insights gained from this research are crucial for understanding the performance of super martensitic stainless steel in aqueous environments, offering a reliable basis for its engineering applications and contributing to the development of more effective design and maintenance strategies. Full article

Magnesium (Mg) alloys are gaining widespread use in the automotive and construction industries for their potential to enhance performance and lower manufacturing costs, making them ideal for lightweight structural applications. However, despite these advantages, extruding Mg alloys remains technically challenging due to their inherently limited formability and the strong crystallographic textures that form during deformation. This study aimed to comprehensively characterize the ductile fracture behavior of ZM51M Mg alloy round bars under various stress states and to improve the reliability of ductile failure predictions through the application and calibration of multiple uncoupled damage criteria. Tensile and compressive tests were conducted on specimens of varying geometries (dogbone, notched R5, shear, uniaxial compression, and plane strain compression specimens) and dimensions, meticulously cut along the extrusion direction of the round bar. These tests encompassed a wide spectrum of stress–strain responses and fracture characteristics, including uniaxial tension, uniaxial compression, and shear-dominated states. An inverse analysis approach, involving iterative numerical simulation coupled with experimental data, was employed to precisely determine fracture strains from the test results. The plastic deformation behavior was accurately modeled using the combined Swift–Voce hardening law. Subsequently, three prominent uncoupled ductile fracture criteria—Rice–Tracey, DF2014, and DF2016—were calibrated against the experimental data. The DF2016 criterion demonstrated superior predictive accuracy, consistently yielding the most accurate fracture strain predictions and significantly outperforming the Rice–Tracey and DF2014 criteria across the tested stress states. The findings of this work provide significant insights for improving the assessment of formability and fracture prediction in Mg alloys. This research directly contributes to overcoming the challenges associated with their inherent formability limitations and complex deformation textures, thereby facilitating more reliable design and broader adoption of Mg alloys in advanced lightweight structural solutions. Full article

A novel S = 1/2 paramagnetic chelating ligand tert-butyl 5-(p-biphenylyl)-2-pyridyl nitroxide (bppyNO) and its S = 1 nickel(II) ion complex [Ni(bppyNO)₂Br₂] were synthesized. X-ray crystallography revealed a 2p–3d–2p heterospin triad, with half of the molecule being crystallographically independent. A relatively planar chelate geometry with the torsion angle ϕ(Ni-O-N-C_2py) = −10.6(5)° at 300 K becomes significantly out-of-plane distorted with ϕ = −46.9(8) and 26.1(11)° at 90 K accompanied by disorder at the oxygen site. The torsion angle changes, Δϕ = 36° and 37°, are among the largest reported for related compounds. Magnetic measurements indicate gradual and incomplete spin transition-like behavior around 143(2) K. A three-state model involving an intermediate-spin (S_total = 1) state is proposed to explain non-zero χ_mT plateau in a low-temperature region. Density functional theory calculations using the determined structures support the proposed mechanism. Furthermore, geometry optimizations assuming S_total = 0, 1, and 2 are in good agreement with the present model. Full article

The main constituent of the planetary lithosphere is the dominant silicate mineral, olivine α-(Mg,Fe)₂SiO₄, which, along with associated minerals and the olivine-hosted inclusions, records the physical–chemical conditions during the crystal growth and transport to the planetary surface. However, there is a lack of physical–chemical information regarding the kinetic factors that regulate crystal growth during melt–rock, fluid–rock, and magma–rock interactions. Here, we conducted an experimental reaction between hydrated peridotite rock and basaltic melt and coupled this with a structural and elemental analysis of the quenched products by high-resolution transmission electron microscopy. The quenched products revealed crystallographically oriented oxide nanocrystals of ilmenite (Fe,Mg)(Ti,Si)O₃ that grew over the newly formed olivine in the boundary layer melt of the reaction zone. We established that the growth mechanism is epitaxial and is common to both experimental and natural systems. The kinetic model developed for shallow (<1 GPa) crystal growth requires open system conditions and the presence of melt or fluid. It implies that the current geodynamic models that consider natural ilmenite–olivine assemblage as a proxy for deep to ultra-deep (>>1 GPa) conditions should be revised. The resulting kinetic model has a wide range of geological implications—from disequilibrium mineral growth and olivine-hosted inclusion production to mantle metasomatism—and helps to clarify how geological reactions proceed at depth. Full article

This article presents the single-crystal structure of the complex salt sodium dithiocuprate(I) dodecahydrate Na₃CuS₂·12(H₂O), i.e., [Na₃(H₂O)₁₂][CuS₂], which forms in the high-sulfide concentrations of the alkaline solutions used for arsenic separation from copper concentrates. It features a linear hydrogen-bonded dithiocuprate(I) anion, a novelty in crystallographically characterized thiocuprates. During the study of the alkaline sulfide leaching of Chilean copper concentrates, an analytical investigation of the solution led to the detection of this complex. This study aimed to understand the chemical behavior of the leaching solution by identifying existing ions, which facilitated the discovery of the complex using single-crystal analysis. The newly discovered complex was also synthesized from a modeling solution based on the leaching solution recipe for arsenic removal, allowing for further crystal characterization through Raman and XRD analysis. By estimating the sodium sulfide threshold concentration that enhanced the formation of the copper disulfide complex, this study defined the upper technical threshold limit of sulfide concentration for the economic development of alkaline sulfide leaching to remove arsenic. Full article

Three diaryliodonium dicyanoargentates(I), [MesIAr][Ag(CN)₂] (Ar = Ph 1, Mes 2, 4-MeC₆H₄ 3; Mes = 2,4,6-Me₃C₆H₂), were prepared by anion metathesis. The X-ray structural analyses for these crystals revealed C–I^III∙∙∙N≡C halogen bonds (abbreviated as XB) between I atoms of diaryliodonium cations and N atoms of cyano groups, which provide different supramolecular organization. The noncovalent nature of these interactions was studied by density functional theory (DFT) calculations and topological analysis of the electron density distribution in the framework of the quantum theory of atoms in molecules (QTAIM) at the PBE-D3/jorge-DZP-DKH level of theory both in gas phase and crystal models. The philicities of partners in these contacts were confirmed by electron localization function (ELF) projections, electron density/electrostatic potential (ED/ESP) profiles, and Hirshfeld surfaces analysis. An analysis of the available crystallographic data from the literature allows us to find other examples of σ-hole interactions including the dicyanoargentate(I) anion, and the C–X∙∙∙N≡C (X = Br, I, Te) bonding were also confirmed theoretically. Full article

Imidazoline I₂ receptors (I₂-IR) are untapped therapeutic targets lacking a structural description. Although the levels of I₂-IR are dysregulated in a plethora of illnesses, the arsenal of ligands that can modulate I₂-IR is limited. In this framework, we have reported several new structural families embodying the iminophosphonate functional group that have an excellent affinity and selectivity for I₂-IR, and selected members have demonstrated relevant pharmacological properties in murine models of neurodegeneration and Alzheimer’s disease. Starting with these iminophosphonates, we continued to exploit their high degree of functionalization through a short and efficient synthesis to access unprecedented 2,3-di, 2,2,3-tri, 2,3,4-tri, and 2,2,3,4-tetrasubstituted diethyl (pyrrolidine-2-yl) phosphonates. The stereochemistry of the new compounds was unequivocally characterized by X-ray crystallographic analyses. Two selected compounds with structural features shared with the starting products were pharmacologically evaluated, allowing us to deduce the required key structural motifs for biologically active aminophosphonate derivatives. Full article

The potential of machine learning (ML) models for predicting crystallographic symmetry information from single-phase powder X-ray diffraction (XRD) patterns is investigated. Given the scarcity of large, labeled experimental datasets, we train our models using simulated XRD patterns generated from crystallographic databases. A key challenge in developing reliable diffraction-based structure-solution tools lies in the limited availability of training data and the presence of natural adversarial examples, which hinder model generalization. To address these issues, we explore multiple training pipelines and testing strategies, including evaluations on experimental XRD data. We introduce a contrastive representation learning approach that significantly outperforms previous supervised learning models in terms of robustness and generalizability, demonstrating improved invariance to experimental effects. These results highlight the potential of self-supervised learning in advancing ML-driven crystallographic analysis. Full article

Amorphous lead oxide (a-PbO) X-ray photoconductors show potential for applications in direct conversion medical imaging detectors within the diagnostic energy range. a-PbO enables large-area deposition at low temperatures and exhibits no signal lag. Low dark current can be maintained through specialized blocking layers, similar to those used in multilayer amorphous selenium (a-Se) structures in commercial detectors. However, the current state of a-PbO technology faces challenges in thick layer deposition, leading to crystalline inclusions and cracks. Our proposed stress-induced crystallization model reveals that intrinsic stress in a-PbO layers amplifies with thickness, leading to crystallographic defects. These defects, which are associated with the stable phase of β-PbO, contribute to increased dark current and initiate layer cracking. We calculate the thermal expansion coefficient of a-PbO, indicating a thermomechanical mismatch between the photoconductor and the substrate as the primary source of stress. Furthermore, we demonstrate that layer deposition parameters significantly impact heat accumulation within the growing layer, thereby facilitating temperature-induced crystallization. Our study suggests that relieving stress in grown a-PbO layers by eliminating thermal expansion coefficient mismatches between different layers in a-PbO blocking structures, coupled with optimizing deposition parameters to prevent heat accumulation during layer growth, may inhibit or even prevent stress-induced crystallization and the emergence of structural defects in thick a-PbO layers. Full article

To increase the wear and corrosion resistance of (α + β) titanium-aluminium-vanadium (Ti6Al4V) alloy, ceramic tantalum oxide coatings were deposited by direct current (DC) magnetron sputtering at three different substrate temperatures—400, 450, and 500 °C. The crystallographic structure, surface morphology, chemical compositions, film adhesion, and hardness of the coatings were described using XRD, SEM, EDS, scratch tests, and microhardness measurements. The samples’ ability to withstand corrosion was assessed using electrochemical studies. Results revealed that thin films have an amorphous or crystalline structure dependent on temperature. The film’s thicknesses varied between 560 and 600 nm. With the increase in deposition temperature, the hardness of the film rose. All oxide coatings were tightly adherent to the titanium alloy substrate, and critical force increased from about 8.6 up to 20 N when the temperature rose from 400 to 500 °C. During the polarisation investigations, after 1 h of immersion, a drop in current density (j_corr) verified an improvement in the corrosion resistance of the amorphous and well-crystalline coatings. A two-layer model of the surface film accurately describes the coated systems’ electrochemical behaviour. However, according to the EIS analysis, the well-crystalline film deteriorates greatly, whereas the amorphous film prevents penetration during the 7-day immersion test in SBF. The wettability tests demonstrated the hydrophilic nature of the coatings, and after seven days, the mineralisation of calcium phosphate proves the coatings become bioactive in simulated bodily fluid (SBF). Thus, we produced films of tantalum oxide, which, with the proper deposition parameters, may prove to be appropriate surfaces for titanium-based implant bio-applications. Full article