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Ceramic ZnO-SnO2-Fe2O3 powders and transparent coatings on glasses prepared using the non-isothermal polymer-salt method demonstrate a strong ability to generate chemically active oxygen species under UV and visible irradiation. Crystal structures and morphologies of these materials were studied using the XRD and the SEM analysis. It was found that there are significant differences in the crystal structure of ceramic powders and thin coatings. The powders consist of randomly oriented oxide nanocrystals of size ~47 nm. The strong orientation of the ZnO nanocrystals due to their interaction with the glass substrate is observed in the coating structure. Experimental data show that thin ceramic coatings are transparent (~90%) in the visible spectral range and the band gap of the ceramic material is 3.44 eV. The band gap value of this multi-component ceramic material is described sufficiently using Verlag’s law. Ceramic powders and coatings demonstrate the intensive photogeneration of reactive oxygen species, both in liquid and air. High photocatalytic activity of ZnO-SnO2-Fe2O3 ceramic coatings and powders was observed upon the oxidation of the diazo dye, Chicago Sky Blue. In the presence of transparent photocatalytic coating, the value of the constant rate of the dye photodecomposition was high (k = 0.056 min−1). It was found that, in spite of their short life time, photogenerated reactive oxygen species demonstrate the ability to decompose dye molecules located up to a distance of 0.5 mm from the surface of ceramic coating. Obtained experimental results suggest that the prepared ceramic materials are promising for different practical applications of the photocatalytic materials.

The low dimensional inorganic–organic (IO) hybrid semiconductors become a fascinating subject of interest due to their unique crystal structural packing and tunable optical exciton emission features. These naturally self-assembled 2D IO hybrid semiconductors form multiple quantum wells (MQWs) like structure due to the quantum widths of both organic moiety and inorganic network , enabling them to show stable room temperature Mott-type excitons with large exciton binding energy. A systematic co-existence of two kinds of excitons observable from one-(ħω ≥ Eg) and two-photon (2ħω ≥ Eg) excitations is studied to probe into deeper details of sensitive structural changes in the IO-hybrids thin film and single crystals.

Soft gamma ray irradiation is done on Silver nano colloids prepared using Pepper Nigrum as reducing and stabilizing agent. Change in surface morphology and the structure of the colloid is obtained from Transmission Electron Microscope images and Selected area Electron Diffractogram. Morphology of the gamma irradiated sample is devoid of nano particle clusters and the Selected Area Electron Diffraction pattern confirms the crystal nature as face centered cubic structure of nano silver. UV–visible spectroscopic analysis gives the absorption peaks in the green region. Gamma irradiation results in the reduction in peak intensity without any change in wavelength. A statistical approach is done on treating the gamma irradiated colloidal sample with the as prepared silver nano colloid for measuring the area of affecting fungal infection on a potato-agar medium. It is found that the fungal growth is declined rapidly with the introduction of gamma irradiated silver nano colloid than the as prepared colloid.

A new NLO crystal of L-Arginine doped with potassium iodide were harvested from solution growth technique with slow evaporation method. Powder X-ray diffraction analysis exposes the structure. Presence of vibration functional groups in the grown crystal was confirmed by FTIR spectroscopy. Using the spectrum of UV–Vis-NIR the optical transmission and absorption spectra were studied. TGA-DSC studies reveal the decomposition and thermal stabilities of the grown crystals. Kurtz Perry Powder technique determines the second harmonic generation NLO behavior.

Sodium succinate a semi organic single crystal was grown by solution growth slow evaporation method taking water as solvent. Identification of functional groups was done through the spectral FTIT studies. The transparency of the sodium succinate was confirmed by UV–Vis-NIR spectral analysis. To check the thermal stability and to confirm the melting point of the grown crystal, TGA-DSC studies were taken. Using Nd-YAG Q-switched laser with wavelength (1064 nm) the laser damage threshold was measured.

Microstructural evolution and strengthening mechanisms of Mg-3Sn-1Ca based alloys with additions of different amounts of AlN nano-particles were investigated. It was found that with increasing the amount of AlN nano-particles the grain size decreases obviously. The existence of AlN nano-particles could refine the primary crystal phases CaMgSn, which provided more heterogeneous nucleation sites for the formation of magnesium. Moreover, such nano-particles could also restrict the grain growth during solidification. After adding AlN nano-particles, both the tensile properties at room temperature and high temperature 250 °C and the hardness are largely improved. The improvement of strength is attributed to grain refinement and second phase refinement.

Rare-earth calcium oxyborate crystals (RECa4O(BO3)3, RECOB, RE: rare-earth elements) is a kind of multifunctional crystal materials. In this work, the temperature dependent behaviors of the electro-elastic constants for NdCOB crystal were investigated over the temperature range of –80–200 oC, and their temperature coefficients were evaluated. It is found that NdCOB possesses minimal variation of relative dielectric permittivities (

Journal of magnesium and alloys 10(11), 3281-3287 (2022). doi:10.1016/j.jma.2021.08.008, Published by Elsevier, Amsterdam [u.a.]

Oxygen-assisted high temperature solid-state reaction approach was employed for the fabrication of Pr activated Ba(Mg0.28Zr0.16Ta0.56)O3 transparent ceramic phosphor. Retiveld refinement of X-ray diffraction pattern was carried out to reveal the lattice parameters and crystal structural information. Under the blue-light excitation of λex=473 nm, the phosphor exhibits a sharp intense red emission centered at 645 nm, accompanied by serval other weak peaks. PL evolution with temperature shows a significant luminescence quenching behavior, and the underlying multi-phonon interaction with optical center is revealed by proposing an unprecedent theoretical calculation work. Such a phonon effect is further confirmed from the red-shift of peak position with temperature, and the involved phonon energy of 50.7 meV is determined from Raman scattering measurement. More interestingly, the fitted results of transient-state PL spectra show a fluctuation of luminescence lifetime at various temperatures, further indicating a significant effect of phonon vibration in the system.

The article is devoted to the study of the main project management methodologies, their origins and authorships, advantages and disadvantages in terms of their implementation. The published scientific resources on the project management evolution are processed and analysed. The modern concepts in formulating project objectives towards “faster-efficient-effective” were traced. The three perspectives of evaluating project success which involve project stakeholders, project managers and project end users are introduced. The main categories of the project management methodologies are outlined and diagrammed; the characteristics of every category are specified; the examples of the most established methodologies recognised in the business community are given. Brief conceptual explanation of each methodology is outlined together with its pros and cons and the most suitable areas of implementation are explored. The comparison of CPM and CCM is presented in a graphical manner. The latest statistics on the current trends in the methods’ usage is presented and analysed. It was revealed that there is a strong tendency in preferring and applying hybrid methodologies and a strong decline in consistent usage of traditional methodologies. Scrum as the most popular agile methodology at team level has been identified followed by Kanban and others. The extension of using agile methodologies beyond IT-related and software development applications has been detected. Basic diagrams demonstrating logical structure and principles of some methods are shown. Recommendations for considering specific project features in the context of its scope, collaborating team characteristics, level of certainty and predictability of affecting factors coming from external and internal environments, customer and stakeholder involvement, objectives and project success evaluation criteria are developed.

Microstructure and magnetic properties were studied for the commercial Sm(CoFeCuZr)z magnets before and after post annealing treatment. The results show that the phases composition and orientation of the magnet do not change after post annealing treatment, but the substantial redistribution of Cu element within multiscale (the microscale crystal grain and the nanoscale cellular structure) had been observed simultaneously. In detail, as the Cu redistribution, the thickness of the Cu-rich Sm(Co,Cu)5 cell boundary becomes thinner, and the Cu concentration in the boundary increases sharply. The pinning field of domain walls and corresponding coercivity increases remarkably with slight remanence and maximum energy product loss, and the overall magnetic performance of (BH)max (MGOe)+Hcj (kOe) increases by 54.3% as a result. Moreover, the thermal stability of the magnet improves as well. On the other hand, Cu-lean phenomenon was observed along the grain boundary region, triggering to magnetic domain reversal process and slightly undermining the squareness of the demagnetization curve of the magnet.

International audience; Tricarbonylrhenium(I) complexes that incorporate a chloride ligand are promising photoluminescent materials, but those incorporating a bromide or iodide ligand have received very little attention regarding their solid-state properties. In this work, three rhenium(I) complexes differing only by the nature of their halide ligand (X = Cl, Br, and I) were compared. They are based on a fac-[ReX(CO)3(N^N)] framework where the N^N bidentate ligand is a 3-(2-pyridyl)-1,2,4-triazole unit functionalized by an appended phenyl group. DFT calculations showed that the character of the lowest energy transitions progressively changes from Re → N^N ligand (MLCT) to X → N^N ligand (XLCT) when increasing the size of the halogen atom. Regarding the electrochemical behavior, the chloride and bromide complexes 1-Cl and 1-Br were similar, while the iodide complex 1-I exhibited a strikingly different electrochemical signature in oxidation. From a spectroscopic viewpoint, all three complexes emitted weak red–orange phosphorescence in dichloromethane solution. However, in the solid state, marked differences appeared. Not only was 1-Cl a good emitter of yellow light, but it had strong solid-state luminescence enhancement (SLE) properties. In comparison, 1-Br and 1-I were less emissive and they showed better mechanoresponsive luminescence (MRL) properties, probably related to a loose molecular arrangement in the crystal packing and to the opening of vibrational non-radiative deactivation pathways. This study highlights for the first time how the nature of the halide ligand in this type of complex allows fine tuning of the solid-state optical properties, for potential applications either in bio-imaging or in the field of MRL-active materials.

Yttrium aluminum garnet (YAG) with cerium admixture (Ce:YAG) was plasma sprayed using two different devices – gas-stabilized plasma (GSP) torch and water-stabilized plasma (WSP) torch. Coatings on stainless steel as well as self-standing plates were produced. Besides microstructure and crystallographic characterizations, dielectric tests were performed on these coatings. They included capacitance (i.e. relative permittivity), loss tangent and volume resistivity measurements. After spraying, the YAG crystal phase was preserved without any decomposition, but an amorphous fraction was detected in the as-sprayed coatings deposited by both processes. The dielectric behavior of the coatings was influenced by imperfections like splat boundaries, pores and thin cracks. The Ce:YAG samples were successfully plasma sprayed by both spray techniques. Selected aspects of wear were measured and compared with a single-crystal. The dielectric properties are comparable with the single-crystal and highly promising, particularly the loss tangent with values so low that they were not found in any other as-sprayed ceramic coating.

Facet engineering is an important strategy for tuning the physical, chemical, and electronic properties of a crystal surface, and it also provides an effective route to improve the device performance in many fields. Complex crystal structures with rough morphologies have been observed for most of the hybrid perovskite thin films. Thus, it is speculated whether high-quality crystals with tunable facets can be formed on a perovskite thin film and how the facet properties can influence the device performance. More importantly, the high-quality crystals and tunable facets are also effective strategies to further improve the efficiency and stability of perovskite devices. This perspective provides the challenges to achieving high-quality crystals with tunable facets and discusses the crystal shape, facet properties, and several prospects of facet engineering on perovskite thin films.

An innovative application of the solvent evaporation technique was suggested. Solvent evaporation technique is a technique for drug encapsulation and nanosphere preparation. Th widely used technique is also facing the problem of low actual drug entrapment percent, which is not economic from the industrial view. The goal of this work is trying to use the advantage of this technique concerning the product sphericity and the ability to control particle size, to prepare a drug as pure crystals spheres. Ibuprofen is selected as a model drug. The spheres are formed by using Polyvinyl pyrrolidone (PVP) or Polyethylene glycol (PEG) as an antiaggregating agent but not formed on using tween or span. Particle size and actual drug content depend on the concentrations the antiaggregating agent used. Surfaces of the drug crystal spheres are porous with empty sphere internal structure on using PVP but spongy and rough on using PEG. The drug has its identity chemical form in the drug crystal spheres. IR scan of spheres prepared on using PEG showed a characteristic ether peak. DSC showed melting endothermic peak of PEG, but X-ray showed minor change in the drug crystal patterns. Drug release profiles from crystal spheres prepared with the same antiaggregating agent are close to each other. The drug release profiles from drug crystal spheres prepared by using PEG are more controlled than that prepared by using PVP. The drug release mechanism is diffusion. It was concluded that, the same technique could be suggested for preparation of other biomedical material in pure crystals spheres with controlled particle size. These properties may encourage to prepare very small particles with spherical shape for inhalation or injection as an innovative particle technology application for the widely used technique.

In this work, a study on large-diameter GaAs ingot growth is presented. Optimized temperature control technology is developed. Horizontal and vertical temperature application technologies with optimum conditions are investigated. The design result is verified through thermal analysis. In addition, polishing process technology for large-diameter GaAs substrates is developed. Simulation data were used to carry out experiments to determine the optimum temperature conditions. As a result of the defect analysis, the final manufacturing result is found to have excellent thickness variations. This presents the validity of the manufacturing process developed in this work.

International audience; CUPID-Mo, located in the Laboratoire Souterrain de Modane (France), was a demonstrator for the next generation $0\nu\beta\beta$ decay experiment, CUPID. It consisted of an array of 20 enriched Li$_{2}$$ ^{100}$MoO$_4$ bolometers and 20 Ge light detectors and has demonstrated that the technology of scintillating bolometers with particle identification capabilities is mature. Furthermore, CUPID-Mo can inform and validate the background prediction for CUPID. In this paper, we present a detailed model of the CUPID-Mo backgrounds. This model is able to describe well the features of the experimental data and enables studies of the $2\nu\beta\beta$ decay and other processes with high precision. We also measure the radio-purity of the Li$_{2}$$^{100}$MoO$_4$ crystals which are found to be sufficient for the CUPID goals. Finally, we also obtain a background index in the region of interest of 3.7$^{+0.9}_{-0.8}$(stat)$^{+1.5}_{-0.7}$(syst)$\times10^{-3}$counts/$\Delta$E$_{FWHM}$/mol$_{iso}$/yr, the lowest in a bolometric $0\nu\beta\beta$ decay experiment.

The continuous and isothermal crystallization diagrams of the Pt 42.5 Cu 27 Ni 9.5 P 21 and the Pt 60 Cu 16 Co 2 P 22 bulk glass forming compositions are determined using calorimetric experiments. In the case of the Pt 42.5 Cu 27 Ni 9.5 P 21 bulk metallic glass, the formation of the primary crystalline phase can be prevented by rapid cooling in a conventional DSC. In contrast, for similar cooling conditions, the formation of the primary precipitating compound in Pt 60 Cu 16 Co 2 P 22 cannot be prevented in a conventional DSC as also observed in in-situ synchrotron X-ray scattering experiments. This is attributed to a critical overheating, above which remaining structures dissolve, resulting in a drastic increase of the degree of undercooling, similar to what is observed in Zr-based BMGs. Using the classical nucleation theory, the combined thermodynamic and kinetic data are used to model the isothermal crystallization data for Pt 42.5 Cu 27 Ni 9.5 P 21 , yielding an interfacial energy value of 0.11 J/m 2 between the primary nucleating crystal and the liquid. This value is three times higher than the value for good Zr-based glass-formers, suggesting that the interfacial energy plays a pivotal role in the exceptionally high glass-forming ability of Pt-P-based systems and compensates for the fragile liquid behavior and the large driving force for crystallization.

CePO4: Tb3+ nanorods were successfully obtained via a simple hydrothermal method and combined with carbon dots (CDs) to obtain CDs@CePO4: Tb3+ nanorods. Due to the combination of CDs, the emission intensity of CDs@CePO4: Tb3+ nanorods has increased about 92 times, compared with that of CePO4: Tb3+ nanorods. The combination of CDs and CePO4: Tb3+ nanorods was confirmed by Fourier transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and so on. The mechanism of luminescence enhancement might be attributed to some aspects: the formation of hexagonal phase results in the increase of crystal field symmetry, and the energy transfer among CDs, Ce3+ and Tb3+ ions, which leads to the Tb3+ ions in CDs@CePO4: Tb3+ nanorods obtaining more excited energy and less non-radiative attenuation comparing to CePO4: Tb3+ nanorods. The luminescence enhancement strategy through combination of CDs would provide a simple and effective approach for other rare earth ions doped luminescent materials.

The kinetics of the thermally induced glass / crystal phase transformation of chalcogenide glasses plays an important role in determining their candidacy for optical phase change memory applications. The rate of crystallization and the corresponding activation energy are the two crucial kinetic parameters that reflect the durability and quality (i.e., storage properties) of phase change materials. This script deals with metal-induced effects on thermally regulated non-isothermal crystallization in a new glass alloy of Se-Te-Sn using calorimetric measurements. The elements Antimony (Sb), Cadmium (Cd) and Indium (In) have been used as structural modifiers for this purpose. The crystallization and glass transition kinetics of these glass alloys have been investigated by thermal analysis of several kinetic parameters such as the parameter of order n, the maximum crystallization temperature Tc, the crystallization rate K and the consequent activation energy Ec). A DSC is used in non-isothermal mode for the present studies. The values of the activation energy Ec are determined using the data obtained from the displacement of the exothermic peaks of crystallization in non-isothermal DSC plots at various heating rates. The role of the additives Sb, Cd and In in the variation in the rate of crystallization K of and the Avrami index (n) for each glass alloy is also examined. Detailed thermal analysis of the kinetic data confirms the superiority of Cd over the other two additives (In and Sb) for optimization of the kinetic properties of the main SeTeSn glass.

The work addresses to the study of the molecular and crystal structure and properties of a new energy-intensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine (NBTAT), first obtained by the authors in 2020. NBTAT compound crystallizes in the monoclinic system, space group P2(1)/n, density at room temperature 1.939 g/cm3. The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated, and their comparative analysis was carried out. The enthalpy of formation of NBTAT molecules was calculated by quantum-chemical methods using Gaussian 09, and the enthalpy of formation of NBTAT in the solid phase (618 kJ/mol) was estimated. The energy capabilities of NBTAT as an oxidizer of solid composite propellants are estimated. It is shown that in metal-free compositions NBTAT is significantly superior to ammonium perchlorate (AP), dinitramide ammonium salt (ADN), HMX, BTAT at all stages of rocket systems, and is comparable to the superdense CL-20 yielding to the latter at the lower stages and slightly winning at the upper stages.

LiMoO4: x Eu ceramic phosphors with x = 0.5, 1, 2, 3, 5, and 7 mol% were synthesized using a gel combustion method. X-ray diffraction (XRD) measurements confirmed a rhombohedral structure (space group R-3) of synthesized compounds. Following irradiation with 50 Gy beta dose, the sample doped with 5 mol% Eu exhibited the highest integrated thermoluminescence (TL) intensity. In order to evaluate dose-response, samples were irradiated with beta radiation for 10-1000 Gy. TL intensity with 1000 Gy dose without saturation yielded the highest integrated value. Different methods were employed to determine the number of peaks, the trap structure, and the kinetic parameters of the thermoluminescence glow curve of Eu doped Li2MoO4: the Hoogenstraaten method, the Booth-Bohun-Parfianovitch method, the initial rise method (IR), combined with the T-M-T-stop experiment, various heating rates (VHR), and glow curve fitting with two different software packages. Based on the glow curve deconvolution obtained using both software packages, the component TL glow peaks present in the complex glow curve are composed of well-isolated nine overlapping glow peaks. Two software packages have shown quite similar activation energies and frequency factors., I?zmir Bak?r?ay University Scientific Research Projects Coordination Unit [GDM.2021.003], Acknowledgement This work was supported by I?zmir Bak?r?ay University Scientific Research Projects Coordination Unit, under grant number GDM.2021.003.

Ferroelectric HfO2-based materials hold great potential for widespread integration of ferroelectricity into modern electronics due to their robust ferroelectric properties at the nanoscale and compatibility with the existing Si technology. Earlier work indicated that the nanometer crystal grain size was crucial for stabilization of the ferroelectric phase of hafnia. This constraint caused high density of unavoidable structural defects of the HfO2-based ferroelectrics, obscuring the intrinsic ferroelectricity inherited from the crystal space group of bulk HfO2. Here, we demonstrate the intrinsic ferroelectricity in Y-doped HfO2 films of high crystallinity. Contrary to the common expectation, we show that in the 5% Y-doped HfO2 epitaxial thin films, high crystallinity enhances the spontaneous polarization up to a record-high 50 µC/cm2 value at room temperature. The high spontaneous polarization persists at reduced temperature, with polarization values consistent with our theoretical predictions, indicating the dominant contribution from the intrinsic ferroelectricity. The crystal structure of these films reveals the Pca21 orthorhombic phase with a small rhombohedral distortion, underlining the role of the anisotropic stress and strain. These results open a pathway to controlling the intrinsic ferroelectricity in the HfO2-based materials and optimizing their performance in applications.

Sodium manganese hexacyanomanganate, NaxMn[Mn(CN)6], is an electrochemically active Prussian blue analog (PBA) that has been studied experimentally as an electrode material in rechargeable sodium-ion batteries. It has a reversible specific capacity of 209 mAh/g, which is substantially higher than the theoretical specific capacity of 172 mAh/g expected for two reduction events conventional in the PBAs. It has been suggested the high specific capacity originates from this compound's unique ability to insert a third sodium ion per formula unit. However, the plausibility of this mechanism has remained ambiguous. Here we use density-functional theory (DFT) with a hybrid functional to calculate the formation energies of various oxidation states and magnetic phases of the NaxMn[Mn(CN)6] system. We confirm that the compound Na3Mn(II)[Mn(I)(CN)6] is, indeed, thermodynamically stable. It contains manganese(I) and the sodium ions occupy the interfacial position of the lattice subcubes. We also provide strong evidence that the phase of the fully oxidized Mn[Mn(CN)6] compound is charge-disproportionated, containing manganese(II) and manganese(IV). We proceed to show that the presence of crystalline water increases the reduction potential of the system and that the hydrated compounds have theoretical crystal geometries and reduction potentials that closely match experiment. This work clarifies the charge-storage mechanism in a well-known but less-understood PBA.

In this work, a machine learning (ML) model was created to predict intrinsic hardness of various compounds using their crystal chemistry. For this purpose, an initial dataset, containing the hardness values of 270 compounds and counterpart applied loads, was employed in the learning process. Based on various features generated using crystal information, an ML model, with a high accuracy (R2=0.942), was built using extreme gradient boosting (XGB) algorithm. Experimental validations conducted by hardness measurements of various compounds, including MSi2 (M= Nb, Ce, V, and Ta), Al2O3, and FeB4, showed that the XGB model was able to reproduce load-dependent hardness behaviors of these compounds. In addition, this model was also used to predict the behavior based on prototype crystal structures that are randomly substituted with elements.

Inspired by the phenomenon of superhydrophobic plants and animals in nature, 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX)@copper stearate (CS) core-shell composites with similar properties was prepared. A rough shell layer on the surface of the HMX was observed by scanning electron microscopy (SEM), and a series of in-depth characterization confirmed the successful generation of CS and the core-shell structure of the samples. Differential scanning calorimeter (DSC) proves that the crystal transition temperature (204 °C) and high temperature decomposition exothermal temperature (284 °C) of HMX@CS is almost unchanged compared with pure HMX, which means HMX and CS have good compatibility. Then, the H50 of the samples also increased continuously (16.6 cm→33.7 cm) when the CS shell content increased from 1% to 5%, indicating that the CS shell has a certain buffering performance, and CS will absorb some heat and melt under the stimulation of impact due to its low melting point, which improved impact sensitivity of HMX effectively further. Moreover, HMX@CS has excellent hydrophobic and oleophilic performance, shows excellent wettability with lipid binder, and samples with appropriate CS shell content can continue to combustion stably after covering water. This waterproof and low sensitivity coating provides a new way for the development of multifunctional energetic materials.

Structure, magnetic properties and ductile of melt-spun Fe83-xSi4B13-yCyCux (x = 0–1.7; y = 0–8) alloys were investigated. The addition of 1.7 at.% Cu in a Fe83Si4B13 amorphous alloy generates abundant α-Fe crystals by providing nucleation sites, and further C doping promotes the growth of the crystals by suitable turning amorphous-forming ability, hence they increase saturation magnetic flux density (Bs) and slightly worse magnetic softness of the as-spun alloys. The as-spun Fe81.3Si4B7C6Cu1.7 alloy possesses a combined structure of a fully amorphous layer in wheel side surface and predominating nanocrystalline structure with gradually enlarged α-Fe crystal, whose average size and volume fraction are determined as about 12 nm and 32%, respectively, therefore superior soft magnetic properties and ductile with a high Bs of 1.74 T, coercivity (Hc) of 32.7 A/m, effective permeability (μe, at 1 kHz) of 3200 and high relatively strain at fracture (ef) of 3.61% can be achieved directly in this alloy by only using melt-spinning. The annealing at 578 K releases internal stress, promotes the growth of the α-Fe crystals and remains the amorphous layer of the Fe81.3Si4B7C6Cu1.7 alloy, then improves the soft magnetic properties and maintains the superior ductile with increasing the Bs and μe to 1.80 T and 14,100, respectively, lowering the Hc to 9.4 A/m and slightly reducing the ef to 2.39%. The combination of superior soft magnetic properties and ductile and simplified synthesis process entitles the Fe-Si-B-C Cu nanocrystalline alloys great potentials in high performance electromagnetic applications.

Robustly manipulating waves on subwavelength scales can be achieved by, first, designing a structure with a subwavelength band gap and, second, introducing a defect so that eigenfrequencies fall within the band gap. Such frequencies are well known to correspond to localized modes. We study a one-dimensional array of subwavelength resonators, prove that there is a subwavelength band gap, and show that by introducing a dislocation we can place localized modes at any point within the band gap. We complement this analysis by studying the stability properties of the corresponding finite array of resonators, demonstrating the value of being able to customize the position of eigenvalues within the band gap., Journal of the London Mathematical Society, 106 (3), ISSN:0024-6107, ISSN:1469-7750

Homogeneous crystal nucleation is prone to formation of defects and often experiences heterogeneities, the inferences of which are crucial in processing crystalline materials and controlling their physical properties. It has been debated in literature whether the associated heterogeneities are an integral part of the homogenous nucleation. In this study by integrating a probabilistic approach with large-scale molecular dynamics simulations based on the most advanced high-temperature interatomic potentials, we attempt to address the ambiguity over the sources and mechanisms of heterogeneities in homogenous nucleation during solidification of pure melts. Different classes of structured metals are investigated for this purpose, including face-centered cubic aluminum, body-centered cubic iron, and hexagonal close-packed magnesium. The results reveal, regardless of the element type or the solidified crystal structure, that the densification process of liquid metals is accompanied by short-range orderings of atoms prior to the formation of crystals, controlling the heterogeneities during homogenous nucleation.

The stray crystal in the platform region is one of the common main defects in single-crystal superalloy blades. The simple and effective method to eliminate this defect is urgent to be explored. This work found that the Cusp magnetic field can effectively inhibit the stray-crystal formation in the platform. The tendency of stray-crystal formation decreases as the magnetic-field strength increases at a certain withdrawal rate and temperature-gradient. The suppressing effect decreases as the withdrawal rate or the temperature-gradient increases. Finally, the inhibiting mechanism on the stray-crystal formation from the Cusp magnetic field is proposed based on the experiments and the numerical simulation. The magnetic-field application strengthens the flow velocity and changes the flow structure near the liquid-solid interface, and further reduces the radial temperature difference. Accordingly, the secondary dendrites in the heat-conduction undercooled zone expands towards the corner in a faster speed, which reduces the stray-crystal formation in the platform corner. This study provides an effective and simple method for decreasing the stray-crystal formation during the preparation of single-crystal with platform region.

The crystalline sponge method is a pragmatic and promising strategy for molecular structure determination. However, the dominant metal–organic framework crystal sponge platforms always face poor ch...

Revealing the magnetic coupling nature of boundary defects is crucial for in-depth understanding of the behavior and properties of magnetic materials and devices. Here, magnetite (i.e., Fe3O4) thin films were grown epitaxially on (100) SrTiO3 single-crystal substrates by pulsed laser deposition. Atomic-scale scanning transmission electron microscopy characterizations reveal that three types of antiphase boundaries (APBs) are formed in the Fe3O4 thin film. They are the (100) APB that is formed on the (100) plane with a crystal translation of (1/4)a[01 1 ¯ ], the type I and type II (110) APBs that are both formed on the (110) plane with the same crystal translation of (1/4)a[101] but different terminated atomic planes. The type I (110) APB is terminated at the atomic plane with mixed tetrahedral- and octahedral-sites Fe atoms, the type II (110) APB is terminated at the octahedral-site Fe plane. First-principles calculations reveal that the (100) APB and the type I (110) APB tend to form the ferromagnetic coupling that will not decrease the spin polarization of Fe3O4 films, while the type II (110) APB prefers to form the antiferromagnetic coupling that will degrade the magnetic properties. The magnetic coupling modes of the APBs are closely related to the Fe-O-Fe bond angles across the boundaries.

We establish a surface order large deviation estimate for the magnetisation of low temperature $\phi^4_3$. As a byproduct, we obtain a decay of spectral gap for its Glauber dynamics given by the $\phi^4_3$ singular stochastic PDE. Our main technical contributions are contour bounds for $\phi^4_3$, which extends 2D results by Glimm, Jaffe, and Spencer (1975). We adapt an argument by Bodineau, Velenik, and Ioffe (2000) to use these contour bounds to study phase segregation. The main challenge to obtain the contour bounds is to handle the ultraviolet divergences of $\phi^4_3$ whilst preserving the structure of the low temperature potential. To do this, we build on the variational approach to ultraviolet stability for $\phi^4_3$ developed recently by Barashkov and Gubinelli (2019)., Comment: 92 pages. Version 2 fixes minor typos (incl. replacing $\beta$ by $\sqrt\beta$ in Theorem 1.2) and includes a small technical result about block averaging Wick square field (Remark 3.3 and Proposition 5.23)

Raman spectroscopy, an ideal technique to quantify the Mg–Al cation distribution on the tetrahedral T-sites and octahedral M-sites of MgAl2O4-spinel, was not calibrated before. By performing 16 annealing experiments on some MgAl2O4-spinel crystal plates at P from 1 atm to 5.0 GPa and T from 823 to 1873 K, a series of samples with different magnitudes of cation disorder (characterized by the inversion parameter x, i.e., the molar fraction of Al cations on the T-sites) have been generated. Single-crystal X-ray diffraction analyses have been performed to all these samples, and found the x values varying from 0.146 (15) to 0.362 (17). Multiple Raman spectra have been collected and analyzed for every sample. The Raman results show that the Raman scattering capabilities of the Al cations and the Mg cations on the T-sites are different, and their ratios are dependent on the Mg–Al cation distributions (i.e., x). With our extensive single-crystal X-ray diffraction data and Raman data, correlations between the x values and the relative Raman intensities of the ∼766 and ∼722 cm−1 peaks (I∼766/I∼722 ratio), respectively caused by the internal vibrational modes of the MgO4 and AlO4 groups, have been established: the equations are x = 0.121 × log102(I∼766/I∼722) − 0.344 × log10(I∼766/I∼722) + 0.392 (R2 = 0.927; Raman peak height data used) and x = 0.069 × log102(I∼766/I∼722) − 0.253 × log10(I∼766/I∼722) + 0.379 (R2 = 0.928; Raman peak area data used). With this calibration, Raman spectroscopy can now be conveniently used to determine the x values of the MgAl2O4-spinel of different geological origins, significantly facilitating the inference of the thermal history of relevant geological bodies.

A series of high hardness anorthite-based transparent glass-ceramic glaze was successfully developed for ceramic tiles. These glazes were prepared by mixing a high-calcium frit (denoted as HCa) that can crystallize anorthite with other fluxes. The effect of HCa content on the crystalline phase, microstructure and properties of the glaze was studied. In addition, the phase transformation, microstructure evolution and crystallization kinetics of anorthite from frit glaze were investigated in detail. The results revealed that when the HCa content was 45 - 55 wt%, the glazes had excellent transparency with a hardness of 6.4 - 7.3 GPa, which was higher than conventional glazes. The XRD and SEM tests showed the crystallization of single-phase lamellar-shaped anorthite crystals up to 20 - 40 μm in length. Anorthite was found to crystallize directly from the frit glaze at 850 °C. The laminated anorthite was composed of thinner lamellae, and cracks were observed inside the large crystals. The activation energy of anorthite crystallization was about 420 kJ/mol, and the Avrami index (n) was 2.03 - 2.36. The n value indicates that the crystal is grown in two dimensions, which explains the formation of lamellar-shaped anorthite in SEM.

Ultra-coarse grained cemented carbides are often used under conditions of concurrently applied stress and high temperature. Improvement of high-temperature mechanical performance of ultra-coarse grained cemented carbides is highly desirable but still a big challenge. In this study, it is proposed that the high-temperature compression strength of ultra-coarse cemented carbides can be enhanced by modulating hard matrix grains by activated TaC nanoparticles, through solid solution strengthening of Ta atoms. Based on the designed experiments and microstructural characterizations combined with finite element simulations, the grain morphology, stress distribution and dislocation configuration were studied in detail for ultra-coarse grained cemented carbides. The mechanisms of Ta dissolving in WC crystal and strengthening ultra-coarse grains through interaction with dislocations were disclosed from the atomic scale. This study opens a new perspective to modulate hard phases of cemented carbides for improving their high-temperature performance, which will be applicable to a variety of cermet and ceramic-based composite materials.

Sn-based perovskite solar cells (PSCs) demonstrate a potential development in eco-friendly devices due to their hypotoxicity. However, poor stability and crystalline quality are still the challenges for achieving high-performance and long-term operating devices. In this work, inspired by biological protein, nickel-porphyrin (Ni-P) with electron cloud on conjugate ring is applied into Sn-based perovskite to prevent perovskite from being eroded. The synergistic effect of water and oxygen is broken in grain boundaries and surface so that the stability of PSCs can be improved obviously, despite there is hardly any barrier for water to erode. Simultaneously, the electron-rich molecules can passivate the defects of perovskite such as iodine vacancy. Moreover, the ester group in Ni-P molecule can bind with SnI2 to form complex and then restrain nucleation. Combining with the template effect of 2D molecular, the crystallization of perovskite films is optimized. Therefore, the Sn-based PSCs with Ni-P achieve a stabilized power conversion efficiency (PCE) of 7.79% with negligible hysteresis in flexible devices, respectively. Moreover, the PSCs can maintain 80% of the pristine PCE after 300 h under air environment.

SrFBiS2 is a quaternary n-type semiconductor with rock-salt-type BiS2 and fluorite-type SrF layers alternately stacked along the c axis. The tunability of the crystal and electronic structures as well as the intrinsically low thermal conductivity make this compound a promising parent material for thermoelectric applications. In the current work, we show that alloying of Se and S in SrFBiS2 reduces the optical band gap with the second conduction band serving as an electron-transport medium, simultaneously increasing the electron concentration and effective mass. In addition, the raw material Bi2Se3 is shown to act as liquid adjuvant during the annealing process, favoring preferred-orientation grain growth and forming strengthen microstructural texturing in bulk samples after hot-pressed sintering. Highly ordered lamellar grains are stacked perpendicular to the pressure direction, leading to enhanced mobility along this direction. The synthetic effect results in a maximum power factor of 5.58 μW cm-1 K-2 at 523 K for SrFBiSSe and a peak zT = 0.34 at 773 K, enhancements of 180% compared with those of pristine SrFBiS2.

In the last few decades, smart windows made from VO2-based thermochromic films have attracted extensive attention, but their actual commercial applications are limited by low luminous transmittance (Tlum), low solar modulation ability (ΔTsol), high phase transition temperature (Tc), and poor durability. In this study, glass/HfO2/VO2/HfO2 tri-layer films were designed and deposited on glass substrates by pulse laser deposition. Crystal structures, surface morphology, surface roughness, electrical properties, and optical properties of as-prepared sandwich structure films were analyzed. Results showed that both HfO2 buffer layer and antireflection layer (ARL) were monoclinic phase and grew along the (020) and (−111) crystal planes, respectively. HfO2 buffer layer not only reduced Tc of VO2 film by about 20 °C, but also played an important role in regulating crystal quality and surface morphology of VO2 films. More importantly, by covering films with HfO2 ARL, Tlum and ΔTsol of VO2 film were greatly improved. In particular, when the thicknesses of HfO2 buffer layer and ARL were 80 nm and 120 nm, the obtained HfO2/VO2/HfO2 tri-layer film reached a balance between high Tlum (∼47.2%), high ΔTsol (∼9.1%) and low Tc (∼49.1 °C). In addition, after 216 h of boiling water treatment, Tlum and ΔTsol of HfO2/VO2/HfO2 film covered with 120 nm thick ARL still remained at 49.3% and 7.0%, showing excellent durability. This research provides a new strategy for designing VO2-based smart windows with high performance and good durability.

The structure, microstructure, thermal and mechanical properties of glasses and glass-ceramics in the LMAS (Li2O, MgO, Al2O3, SiO2) system and the effect of P2O5 and Al2O3 additives have been studied. The transition temperatures of both glasses and glass-ceramics increase with the P2O5 and Al2O3 concentration, but at high temperatures the melt viscosity decreases. The main crystalline phases formed are lithium aluminium silicate, enstatite and β-spodumene, being the growth of β-spodumene favoured by fluorine ions, P2O5 and the heat treatment temperature as well. Raman and FT-IR spectroscopies have shown the formation a silica-rich glass phase which acts as a matrix of the crystallites containing Al2O3 and P2O5 in its composition. The shape and aspect ratio of the crystallites depend on the Al2O3 concentration. For low Al2O3 concentration a variety of tubular, granular and plate-like crystals appear, while for high Al2O3 concentration the main shape of the crystals is spherical or globular. Hv, E and CTE properties are related to the crystalline phases formed during the crystallization treatment, and their variations are in accordance with the increase of the crystal aspect ratio. The CTE values of the GCs decrease as the P2O5 content increases up to 3%, while for the Al2O3 concentration of 16% the minimum CTE value is obtained. Hv and E values of the GCs are higher than those corresponding to their respective parent glasses. According to these values, these glasses and glass-ceramics are not appropriate for machining.

In this article, Mn/I-TiO2 nanocatalyst was prepared by sol-gel method and used as the photocatalyst to discompose the gaseous benzene in the visible light. The crystal phase composition and grain ...

This work presents the effects of several factors on the mechanical strength of calcium phosphate cement (CPC) based on alpha tricalcium phosphate and correlates the results with the microstructure and percentage of conversion to hydroxyapatite. Conversion rate increased by raising the setting temperature in the studied range (4–90 °C), but the strength exhibited an increasing-decreasing trend due to changes in the morphology of hydrated crystals. Plate-like crystals were formed in the range of 22–60 °C, mechanically reinforcing the material, whereas the formation and refinement of needle-like crystals at higher setting temperature decreased the strength. Moreover, cements with dissimilar particle sizes had different optimal hydrolysis temperatures that resulted in the maximum strength. The finest powder led to higher strength at lower setting temperature due to the formation of a more compact crystal network and higher conversion. Therefore, optimization of powder particle size may allow to achieve the highest possible strength at room temperature, being beneficial for the production of the strong pre-set CPC-based implants without the use of energy. Furthermore, the particle size can be also engineered to produce formulations that develop the highest strength at physiological temperature, with application as injectable bone grafts. The incorporation and crosslinking of gelatine further increased the mechanical strength of pre-set cements by bridging the hydroxyapatite crystals, the setting temperature showing a similar effect to that of gelatine-free cements. In contrast, moisture decreased the strength and reduced the brittleness by the solvating intramolecular association between hydroxyapatite crystals and between gelatine molecules. Moreover, large cement bodies were slightly weaker than small ones, but the size effect was not statistically significant.

One often observes small but measurable differences in the diffraction data measured from different crystals of a single protein. These differences might reflect structural differences in the protein and may reveal the natural dynamism of the molecule in solution. Partitioning these mixed-state data into single-state clusters is a critical step that could extract information about the dynamic behavior of proteins from hundreds or thousands of single-crystal data sets. Mixed-state data can be obtained deliberately (through intentional perturbation) or inadvertently (while attempting to measure highly redundant single-crystal data). To the extent that different states adopt different molecular structures, one expects to observe differences in the crystals; each of the polystates will create a polymorph of the crystals. After mixed-state diffraction data have been measured, deliberately or inadvertently, the challenge is to sort the data into clusters that may represent relevant biological polystates. Here, this problem is addressed using a simple multi-factor clustering approach that classifies each data set using independent observables, thereby assigning each data set to the correct location in conformational space. This procedure is illustrated using two independent observables, unit-cell parameters and intensities, to cluster mixed-state data from chymotrypsinogen (ChTg) crystals. It is observed that the data populate an arc of the reaction trajectory as ChTg is converted into chymotrypsin.

The production of porous ceramics for biomedical applications is widely available in the Ceramics industry. In bioceramic applications, interconnected pores are pertinent to increase osteoconductivity and cell proliferation. However, an increase in pore size and the pore amount decrease the mechanical properties. For this reason, pore properties must be precisely controlled. In this study, the effect of a natural pore-forming agent, corn starch addition, and sintering conditions on mechanical properties and biocompatibility was investigated. During mixing, four different starch amounts (1, 3, 5, and 10 wt%) were added to pure beta-tricalcium phosphate (β-TCP) ceramic powders and pressed. Pressed pellets were sintered at 1000, 1100, 1200, and 1300 °C. A scanning electron microscope (SEM) is used to investigate microstructure, texture, pore size, and cell adhesion. The mechanical properties of the β-TCP ceramic parts were further characterized by measuring the density and compressive strength. Cytotoxicity tests were carried out with MTT assays. The optimum mechanical properties were obtained at 1100 °C sintered biocomposites. Although starch starts to burn around 410 °C and analytical results show no presence of starch after the sintering process, biocomposites initially containing 10% starch showed improved cell proliferation. However, a reduction of 59% in compressive strength and a 16% reduction in the density were also recorded. It was observed that 10 wt% starch addition increases cell proliferation by 10% in sintered β-TCP samples. Starch powder additions can be used to increase the cell viability of the material by facilitating the creation of pores, as a low-cost pore-forming agent for porous bone graft and non-load-bearing material in both orthopaedics and maxillofacial applications. Graphical abstract: [Figure not available: see fulltext.]

Selective ultraviolet-harvesting transparent perovskite solar cells (T-PSCs) have attracted great interest because of their high transmittance and unique photovoltaic properties, especially in the fields of smart windows for power generation and building glass. However, owing to the unsatisfactory solubility of PbCl2 in most conventional solvents, preparing transparent methylammonium lead chloride (MAPbCl3) films with high quality and sufficient thickness by conventional methods poses a substantial challenge for their application deployment in T-PSCs. In this work, two novel strategies based on an ion-exchange procedure for controlling phase transition engineering (CPTE) are proposed. For CPTE-2, an optimized cubic phase MAPbCl3 film with a large grain size and high full coverage is prepared by transforming the tetragonal phase MAPbI3 precursor into the cubic phase MAPbCl3. Establishing relevant models based on crystal parameters investigates the formation mechanism of this high-quality MAPbCl3 film. Accordingly, the resultant T-PSCs exhibit remarkable film quality and micron-sized grains and reach an optimum efficiency of 0.33% (JSC = 0.66 mA cm−2, VOC = 1.14 V, and FF = 43.72%).

The influence of high-energy ball milling on structural, microstructural, and optical properties of TiO2 by modifying the nanoparticle size was studied. Five samples were extracted at different milling times (0, 2, 4, 8, and 13 h). The average particle sizes estimated by dynamic light scattering (DLS) were 205, 155.8, 116.8, 82.9, and 82.7 nm at 0, 2, 4, 8, and 13 h, respectively. X-ray diffraction analysis confirmed progressive broadening of the peaks as the milling time elapsed. Besides, a correlation was found between d spacing and the average crystal size. The UV–Vis diffuse reflectance spectra of TiO2 revealed a decrease in reflectance due to particle size reduction. Similarly, an alteration of the bandgap transition energy was presented, whose values gradually decreased from 2.966 eV to 2.861 eV for the sample without and with the maximum duration milling performed (13 h), respectively. Likewise, the SEM analysis showed a distribution in nanoparticle size that became more homogeneous and smaller average grain size as the milling duration was longer.

Gas sensors have become increasingly significant because of the rapid development in electronic devices that are applied in detecting noxious gases. Adjusting the crystal phase structure of sensing materials can optimize the band gap and oxygen-adsorptive capacity, which influences the gas sensing characteristics. Therefore, titanium dioxide (TiO2) materials with different crystal phase structures including rutile TiO2 nanorods (R-TiO2 NRs), anatase TiO2 nanoparticles (A-TiO2 NRs) and brookite TiO2 nanorods (B-TiO2 NRs) were synthesized successfully via one-step hydrothermal process, respectively. The gas sensing characteristics were also investigated systematically. The sensors based on R-TiO2 NRs displayed the higher response value (12.3) to 100 ppm acetone vapor at 320 °C compared to A-TiO2 NRs (4.1) and B-TiO2 NRs (2.3). Furthermore, gas sensors based on R-TiO2 NRs exhibited excellent repeatability under six cycles and good selectivity to acetone. The outstanding sensing properties of gas sensors based on R-TiO2 NRs can be ascribed to relatively narrow band gap and more oxygen vacancies of rutile phase, which showed a probable way for design gas sensors based on metal oxide semiconductors with remarkable gas sensing performances by the crystal phase adjustment engineering in the future.

The quality of MAPbI3 film prepared by solvent engineering process highly depends on environment and antisolvent control. Here, we provided a simple methylamine chloride (MACl) solution treatment using a two-step process to enlarge the perovskite crystal grain sizes to more than 1 μm. Other than treatment on the film surface, the MACl solution diffuses into the MAPbI3 films to assist the recrystallization of small crystal at the bottom of perovskite film. The imitative contact between perovskite and substrate is formed. Meanwhile, the enlargement of grain size and ten times enhancement of crystalline reduce trap-assisted recombination of perovskite films. Thus, the significant improvement of cell efficiency of 20.89% as well as device stability is obtained with the MACl treatment.

This study investigates the relationship between the composition segregation in lead magnesium niobate-lead titanate (PMN-PT; PMN-29%PT, PMN-29.5%PT, PMN-30%PT, PMN-30.5%PT, and PMN-31%PT) single crystals within morphotropic phase boundary (MPB) and the corresponding ultrasonic transducer performance through PiezoCAD modeling and real transducer testing. For five crystals with compositions distributed across the main body of a crystal ingot, the piezoelectric coefficient and free relative permittivity values were measured to vary by over 30%, whereas the transducer bandwidth and center frequency values were modeled to change by less than 10%. For the single-element ultrasonic transducers fabricated using those crystals without matching layers, the variations of -6-dB bandwidth, insertion loss, receiver-free field voltage response, and center frequency were measured to be 9.61%, -15.23%, 9.76%, and 1.41%, respectively, confirming the modeling results. Using the Mason and Krimholtz, Leedom, and Matthaei (KLM) models, it is found that the relatively stable transducer performance can be attributed to the relatively consistent electromechanical coupling coefficient, acoustic impedance, and clamped relative permittivity originated from the stable elastic compliance properties among the crystals of various compositions. It is expected that the relatively stable performance could be extended to multielement transducers with matching layers for the same contributing mechanisms. Our results suggest that it is possible to use crystal plates of different compositions within the MPB region, obtained from one and the same ingot, to fabricate a batch of ultrasonic transducers that will exhibit a similar performance, significantly reducing the cost of materials.

For side-chain liquid-crystalline polymers (SCLCPs) bearing calamitic mesogens, nematic and typical smectic (Sm) phases are expected. Here, using a precise polyethylene derivative with the biphenyl...