First-principles method based on density functional theory is applied to calculate the Mg(0001)/TiN(111) interfacial properties, including adhesion work, electronic structure and interface energy. The Mg(0001) slab with five atomic layers and TiN(111) slab with thirteen layers were used to construct the interfaces after the surface convergence test. And three Mg(0001)/TiN(111) interfaces with different

In this study, europium (Eu) and dysprosium-(Dy) doped phosphors, i.e., ZnO:Eu, ZnO:Dy, and Eu:Dy co-doped zinc oxide (ZnO:Eu, Dy) semiconductor phosphors, with optimized concentrations, were synthesized using the conventional solid-state reaction method in an oxygen environment. Detailed structural, morphological, and compositional investigations were conducted using X-ray diffraction (XRD), scanning

Integrating oxide materials onto semiconductors is a critical part of the design of new electronic and photonic oxide devices. Sodium niobate (NaNbO3) is a prospective environmentally-friendly antiferroelectric and has received continuous attention in exploring its functionalities for numerously potential applications, particularly in energy-related fields. In this work, integration of antiferroelectric

Black phosphorus-based two-dimensional heterostructure photocatalysts have attracted much attention due to their prominent photocatalytic performance. However, theoretical analysis on the mechanism of photocatalytic activity is still lacking. Firstly, we comprehensively analyzed the structural and electronic properties of BP/BiVO4(010) heterostructure. It is found that the BP/BiVO4(010) composite was

The preparation of pure Ca3Co4O9 materials in the form of dense bodies made of nano-sized grains was investigated by combining a sol-gel route, different thermal cycles, a ball-milling post-treatment and final densification with HP-FAST (High Pressure-Field Assisted Sintering). We found that an effective way for obtaining nano-sized compact bodies with only a marginal increase of the particle sizes

In this work, we employed first-principles calculations to investigate the stability, electronic structures, mechanical and thermodynamic properties of FexAlyCz compounds which were first observed in Fe-Cr-B-Al-C alloy. The results reveal that the FexAlyCz compounds are thermodynamically stable, and the addition of C element improves the stability of FexAlyCz compounds. These FexAlyCz compounds display

This study investigated the colossal permittivity of ambipolar co-doped rutile TiO2 ceramics obtained using the solid state sintering method for use as alternatives to high-performance dielectric materials. Ambipolar co-doping was conducted with compositions comprising Ti0.995(Nb1.33(Al1−xCrx)0.666)0.005O2, where x = 0, 0.3, 0.5, 0.7, 0.9, and 1. Analysis based on X-ray diffraction, Fourier transform-infrared

Herein, the chitosan grafted molybdenum disulfide (CS/MoS2) was successfully synthesized for the effective elimination of graphene oxide (GO) from aqueous solutions. The results confirmed that the elimination of GO was dependent on solution pH, and the presence of positively charged cations was conducive to GO removal. The thermodynamic study indicated that the retention of GO on CS/MoS2 was an endothermic

Relaxation analysis has been carried out on lithium graphite intercalation compound (Li-GIC) focusing on the variation of stage structure and graphene interlayer distances. X-ray diffraction coupled with the one-dimensional Rietveld analysis revealed that, after the termination of electrochemical lithium insertion, excessively formed stage I partly transforms into stage II during the relaxation process

Mixed-valence hydrated fluoridotitanate with idealized formula FeTiF6·6H2O is the main product of fluoride processing of natural mineral ilmenite with hydrofluoric acid. Its single crystals were grown and optical and calorimetric experiments were carried out in the temperature range 200–350 K. Charge re-distribution, Fe2+Ti4+ to Fe3+Ti3+, in the compound studied was evident in XPS spectra. A first

A new design for expanding the absorption band of absorber in near-infrared range is theoretically proposed. This design is achieved by a layered cascade metamaterial structure that consists of four metamaterial slabs. A single metamaterial slab is made of a periodic array of tilted metal layers. The results show that the layered cascade structures obviously broaden the widths of the absorption bands

CeO2 nanoparticles are well known for their stability and reactivity in different catalytic applications. However, there have been only a few reports on the applications of CeO2 nanoparticles in methanol electro-oxidation. In this work, the synthesis of CeO2/reduced graphene oxide (rGO) hybrid nanomaterial by the hydrothermal method as anode material for methanol oxidation is reported. The nanoparticles

Polycrystalline Ni0.48Cu0.12Zn0.40GdxFe2-xO4 (where x = 0.00, 0.02, 0.04, 0.08, and 0.10) was synthesized by the conventional solid-state reaction technique. The structure and surface morphology were studied by X-ray diffraction (XRD) and high-resolution optical microscopy, respectively. The XRD patterns indicated that the compositions formed a cubic spinel structure for a small amount of Gd3+ substitution

This study assessed the ability of glass ceramics that included zirconolite and barite to protect against different kinds of radiation. Firstly, the mass attenuation coefficient (μ/ρ) values of five different glass ceramics with different amounts of SO3, barite, and zirconolite additive were simulated by MCNPX (version 2.6.0) codes at 0.015–20 MeV photon energies. The simulated results were tested

In this investigation, we have synthesized YbxY1-xF3 solid solutions by fluorination of yttrium and ytterbium sesquioxides with ammonium hydrogen difluoride. According to the XRD analysis, all synthesized YbxY1-xF3 samples have an orthorhombic crystal structure belonging to the β-YF3 structural type. The refinement of crystal structure was done by the Rietveld method within the Pnma space group using

The elemental composition of Ge–Se glasses prepared by different methods and the distribution of Ge and Se along the bulk sample length are investigated by inductively coupled plasma atomic emission spectrometry. The estimated uncertainty of Ge and Se content measurement is 0.02–0.05 at.% (P = 0.95). To date, these results are the most accurate for determining the elemental composition of optical Ge-based

The double heterojunction of Pr2Sn2O7@Bi2Sn2O7/TiO2 composite was prepared by one-step hydrothermal method using TiO2 electrospun nanofibers as substrate. The structures were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, ultraviolet (UV)-visible diffuse reflectance spectroscopy and photoluminescence. The performance

Impurities play a major role in identifying the most enhanced defect-levels induced in 4H–SiC. Among the important n- and p-type dopants in SiC are the P and Al, respectively. The P and Al dopants modify the 4H–SiC electronic structure and induce notable defect-levels which may influence the host's performance. In this report, the Heyd, Scuseria and Ernzerhof hybrid functional was used to predict the

A hierarchical NiO-[CdO]2 nanocomposite has been synthesized by a sol–gel auto-combustion route and characterized with a view to studying the electric field emission and conduction mechanism therein. The structural features, surface morphologies, and elemental compositions of the as-prepared samples have been characterized by XRD, Raman, FESEM, and TEM techniques. A low turn-on field (4.50 V/μm) and

Specific functional characteristics of the ferromagnetic shape memory alloy Fe67.5Pd30.5Ga2 prepared as ribbons by rapid quenching technique are reported. The shift of the martensitic transformation temperature induced by the applied magnetic field was determined from the thermomagnetic measurements at various fields up to 5T being proved to be in good agreement with the result obtained from calorimetric

With a growing interest in optically active sites in diamond and related materials, the need exists to identify novel defects that operate at desired wavelengths. In this study, we employ time-dependent density functional theory to search a large compositional space for novel color centers in diamond. Results are benchmarked against bulk computational approaches as well as experimental literature,

Two dimensional (2D) metal carbides are attractive owing to their unique structures and promising applications. Herein, we propose a one-step compressive route to grow 2D iron carbide, challenging the dominant exfoliation approach. First-principles simulation showed that artificial compression can drive directional migration of Fe, Cr, and C atoms, which asynchronously accumulated to form 2D hexagonal

Nanodimensional glass samples of compositions xNa2O-(100–x)SiO2, with x having values of 25, 35, and 45, have been synthesized within the nanochannels of diameter ca. 5 nm of mesoporous silica SBA-15 (Santa Barbara Amorphous 15) by a sol–gel technique. The dc electrical conductivities of the nanocomposites, as well as of bulk glasses, have been determined in the temperature range 300–500 K by carrying

An FeCeOx solid solution with an Fe/Ce molar ratio of 1 was obtained via a modified sol-gel method. The promotional effect of Fe3+ ions in the lattice of cubic CeO2 for catalytic reduction of NO with NH3 was studied. The NO conversion over the FeCeOx catalyst was obviously higher than those over CeO2 and Fe2O3 catalysts. FeCeOx was characterized by using XRD, TEM, and XANES, etc. The experimental results

The changes caused by decreasing size of the niobium nanocrystal in both the equation of state and the thermophysical properties are calculated using unified formalism based on the Mie-Lenard-Jones pair interatomic interaction potential and the RP-model of the nanocrystal. The pressure dependencies of the thermophysical properties were calculated along the 300 K and 3000 K isotherms. The change in

γ-Fe2O3 nanoparticles were deposited on the surface of multiwalled carbon nanotubes (MWCNT) by atomic layer deposition, followed by polyethyleneimine (PEI) surface modification, and the amine groups on the MWCNT were confirmed by Fourier transform infrared spectroscopy. MWCNT/γ-Fe2O3 samples both with and without PEI surface decoration were used to remove Cr(VI) in water by adsorption. The adsorption

The N-rich porous carbon with high surface area is derived from the starch of Artocarpus heterophyllus seed (AHS) through hydrothermal carbonization (HTC) followed by KOH chemical activation. The EDLC's are fabricated using nitrogen inherited porous carbon with and without the addition of 0.05 M VOSO4 as redox additive in the pristine 0.5 M H2SO4 electrolyte. The device delivered an ultrahigh specific

The dependences of microhardness H, electrical conductivity σ, charge carrier mobility μH, the Seebeck coefficient S, and thermoelectric power factor P = S2σ on the composition of Bi1-xSbx solid solutions in the vicinity of pure Sb (x = 1.0–0.975) were obtained. In the range of x = 0.9925–0.9875, an anomalous decrease in H and S and increase in σ and μH with increasing Bi concentration were observed

A surfactant-assisted colloidal chemistry route for the tunable synthesis of various PbS architectural nanostructures catalyzed by Ag nanocrystals seed was reported. The sizes and morphologies of the obtained PbS nanostructures were dependent on the amount of Ag nanocrystals seed and the ratio of Pb to S precursors. By varying the amount of Ag seed, sphere-, cube- and rod-shaped PbS nanostructures

Microwave assisted synthesis of iron oxide/oxyhydroxide nanophases was conducted using iron(III) chloride titrated with sodium hydroxide at seven different temperatures from 100 degrees C to 250 degrees C with pulsed microwaves. From the XRD results, it was determined that there were two different phases synthesized during the reactions which were temperature dependent. At the lower temperatures, 100

The reaction of N-[3-(trimethoxysilyl)propyl]ethylenediamine with fluorinated carbon nanotubes (F-CNT) produced the corresponding aminoalkylalkoxysilane functionalized carbon nanotubes. Cobalt salt is then complexed to this functionalized carbon nanotubes by the addition of cobalt chloride to form cobalt complexed nanocomposite in high yield. This composite and precursors were characterized by using

Although topical drug delivery is a convenient route of administration to treat various eye diseases, it has serious limitations due to rapid clearance of the formulation from the surface of the eye. In this study, we engineered microparticles for both sustained drug delivery and prolonged residence time on the extraocular surface. Microparticles were fabricated by emulsification using poly(lactic-co-glycolic

The skin's outer layer of stratum corneum, which is a thin tissue containing multilamellar lipid bilayers, is the main barrier to drug delivery to the skin. To increase skin permeability, our previous work has shown large enhancement of transdermal permeation using a pore-forming peptide, magainin, which was formulated with N-lauroyl sarcosine (NLS) in 50% ethanol-in-PBS. Mechanistic analysis suggested

Drug delivery to the skin is limited by the strong barrier properties of skin's outer layer of stratum corneum. Micron-scale needles have been developed to deliver drugs across this barrier layer and into the skin in a minimally invasive manner. One method of delivery involves coating these microneedles with a drug that rapidly dissolves off within the skin. As a variation on this approach, this study

High-resolution X-ray measurements near a nuclear resonance reveal the complete vibrational spectrum of the probe nucleus. Because of this, nuclear resonance vibrational spectroscopy (NRVS) is a uniquely quantitative probe of the vibrational dynamics of reactive iron sites in proteins and other complex molecules. Our measurements of vibrational fundamentals have revealed both frequencies and amplitudes

A study of the Mn K absorption pre-edges in oxides using resonant inelastic X-ray scattering (RIXS) spectroscopy is presented. The energy transfer dimension enhances the separation of the pre-edge (predominantly 1s to 3d transitions) from the main K-edge and a detailed analysis is thus possible. The RIXS spectra are sensitive to the Mn spin state. The technique thus yields detailed information on the