Influence of Gd3+ doping concentration on the properties of Na(Y,Gd)F4:Yb3+, Tm3+ upconverting nanoparticles and their long-term aging behavior

We present a systematic study on the properties of Na(Y,Gd)F4-based upconverting nanoparticles (UCNP) doped with 18% Yb3+, 2% Tm3+, and the influence of Gd3+ (10–50 mol% Gd3+). UCNP were synthesized via the solvothermal method and had a range of diameters within 13 and 50 nm. Structural and photophysical changes were monitored for the UCNP samples after a 24-month incubation period in dry phase and further redispersion. Structural characterization was performed by means of X-ray diffraction (XRD), transmission electron microscopy (TEM) as well as dynamic light scattering (DLS), and the upconversion luminescence (UCL) studies were executed at various temperatures (from 4 to 295 K) using time-resolved and steady-state spectroscopy. An increase in the hexagonal lattice phase with the increase of Gd3+ content was found, although the cubic phase was prevalent in most samples. The Tm3+-luminescence intensity as well as the Tm3+-luminescence decay times peaked at the Gd3+ concentration of 30 mol%. Although the general upconverting luminescence properties of the nanoparticles were preserved, the 24-month incubation period lead to irreversible agglomeration of the UCNP and changes in luminescence band ratios and lifetimes.

Nucleation centers for martensite with habitus {110} in the shape memory alloys

The dynamic theory of martensitic transformations (MT) considers the formation of habit planes of martensite crystals as a consequence of the propagation of a controlling wave process (CWP). The general ideology makes it possible, by comparing the observed habits with calculations of the elastic fields of defects (as a rule, dislocations), to identify nucleation centers. In a number of cases (In-Tl alloys, Ni50Mn50 alloys, Heusler alloys …) under MT in the shape memory alloys, {110} habits are observed (in the basis of the initial cubic phase), which often have a fine twin structure with twin boundaries of the same type. This highly symmetric structure is described by the CWP containing longitudinal waves (both relatively long-wavelength ℓ and short-wavelength s) propagating along the 4-order symmetry axes. In this paper, it is shown that such habits are associated with rectilinear segments of dislocation loops with directions Λ along <001> and Burgers vectors along <010> (or <110>) orthogonal to Λ, both for sliding and for prismatic loops. The tetragonality, the relative volume change during the MT, and the dependence of the start temperature M s on changes in the concentration of alloy components are also briefly discussed.

Влияние дейтерирования на фазовые переходы в (NH-=SUB=-4-=/SUB=-)-=SUB=-3-=/SUB=-VOF-=SUB=-5-=/SUB=-

The (ND4)3VOF5 crystal was grown with a high degree of deuteration (D ~ 92%). Structural and thermophysical studies have been carried out, the parameters of phase transitions have been determined. It was found that the deuteration of the ammonium cation in (NH4)3VOF5 led to a change in the chemical pressure, which was accompanied by an increase in the unit cell volume and an increase in the phase transition temperatures. The baric coefficients dTi / dp were determined and the phase T-p diagram (ND4)3VOF5 was constructed. A decrease in the temperature stability of the initial cubic phase Fm 3m in (ND4)3VOF5, as well as a wedging out of the intermediate monoclinic phase at a lower pressure as compared to (NH4)3VOF5, was found.

Two states of a light-sensitive membrane protein captured at room temperature using thin-film sample mounts

Room-temperature diffraction methods are highly desirable for dynamic studies of biological macromolecules, since they allow high-resolution structural data to be collected as proteins undergo conformational changes. For crystals grown in lipidic cubic phase (LCP), an extruder is commonly used to pass a stream of microcrystals through the X-ray beam; however, the sample quantities required for this method may be difficult to produce for many membrane proteins. A more sample-efficient environment was created using two layers of low X-ray transmittance polymer films to mount crystals of the archaerhodopsin-3 (AR3) photoreceptor and room-temperature diffraction data were acquired. By using transparent and opaque polymer films, two structures, one corresponding to the desensitized, dark-adapted (DA) state and the other to the ground or light-adapted (LA) state, were solved to better than 1.9 Å resolution. All of the key structural features of AR3 were resolved, including the retinal chromophore, which is present as the 13-cis isomer in the DA state and as the all-trans isomer in the LA state. The film-sandwich sample environment enables diffraction data to be recorded at room temperature in both illuminated and dark conditions, which more closely approximate those in vivo. This simple approach is applicable to a wide range of membrane proteins crystallized in LCP and light-sensitive samples in general at synchrotron and laboratory X-ray sources.

Preparation and characterization of CdS thin film using chemical bath deposition (CBD) technique for solar cell application

The structural properties of CBD deposited CdS thin films have been studied by varying the processing parameters and Cd/S ratio of the starting Precursors in order to better understand the growth conditions. A CdS thin film was prepared on glass substrate by CBD method from a bath containing Thiourea and Ammonium hydroxide. The structural analysis was performed by X-ray Diffraction (XRD). The deposited CdS thin film was a cubic phase with small nano crystalline grains. The film was deposited at 60°C for 2 hours. After sintering the film at 300°C for 1 hour the color of the film was changed like dark yellowish and the thickness of the film was obtained 100 nm. The FTIR was done at room temperature over 350 cm-1 to 4500 cm-1 and it showed the existence of different functional group in the sample and their probable source. These studies have allowed us to establish a standard set of conditions for the fabrication of homogeneous and continuous very thin CdS films in laboratory and this preparation technique is also suitable for preparing highly efficient thin film due to its advantages such as simple, large area films, low deposition temperature and low-cost method.

Studies of Optical, Dielectric, Ferroelectric, and Structural Phase Transitions in 0.9[KNbO3]-0.1 [BaNi1/2Nb1/2O3−δ]

The compound 0.9[KNbO3]-0.1[(BaNi1/2Nb1/2O3−δ] (KBNNO), a robust eco-friendly (lead-free) ferroelectric perovskite, has diverse applications in electronic and photonic devices. In this work, we report the dielectric, ferroelectric, and structural phase transitions behavior in the KBNNO compound using dielectric, X-ray diffraction, and Raman studies at ambient and as a function of temperature. Analyses of X-ray diffraction (XRD) data at room temperature (rtp) revealed the orthorhombic phase (sp. Gr. Amm2) of the compound with a minor secondary NiO cubic phase (sp. Gr. Fm3m). A direct optical band gap Eg of 1.66 eV was estimated at rtp from the UV–Vis reflectance spectrum analysis. Observation of non-saturated electric polarization loops were attributed to leakage current effects pertaining to oxygen vacancies in the compound. Magnetization studies showed ferromagnetism at room temperature (300 K) in this material. XRD studies on KBNNO at elevated temperatures revealed orthorhombic-to-tetragonal and tetragonal-to-cubic phase transitions at 523 and 713 K, respectively. Temperature-dependent dielectric response, being leaky, did not reveal any phase transition. Electrical conductivity data as a function of temperature obeyed Jonscher power law and satisfied the correlated barrier-hopping model, indicating dominance of the hopping conduction mechanism. Temperature-dependent Raman spectroscopic studies over a wide range of temperature (82–673 K) inferred the rhombohedral-to-orthorhombic and orthorhombic-to-tetragonal phase transitions at ~260, and 533 K, respectively. Several Raman bands were found to disappear, while a few Raman modes such as at 225, 270, 289, and 831 cm−1 exhibited discontinuity across the phase transitions at ~260 and 533 K.

Crystal structure of CmABCB1 multi-drug exporter in lipidic mesophase revealed by LCP-SFX

CmABCB1 is a Cyanidioschyzon merolae homolog of human ABCB1, a well known ATP-binding cassette (ABC) transporter responsible for multi-drug resistance in various cancers. Three-dimensional structures of ABCB1 homologs have revealed the snapshots of inward- and outward-facing states of the transporters in action. However, sufficient information to establish the sequential movements of the open–close cycles of the alternating-access model is still lacking. Serial femtosecond crystallography (SFX) using X-ray free-electron lasers has proven its worth in determining novel structures and recording sequential conformational changes of proteins at room temperature, especially for medically important membrane proteins, but it has never been applied to ABC transporters. In this study, 7.7 monoacylglycerol with cholesterol as the host lipid was used and obtained well diffracting microcrystals of the 130 kDa CmABCB1 dimer. Successful SFX experiments were performed by adjusting the viscosity of the crystal suspension of the sponge phase with hydroxypropyl methylcellulose and using the high-viscosity sample injector for data collection at the SACLA beamline. An outward-facing structure of CmABCB1 at a maximum resolution of 2.22 Å is reported, determined by SFX experiments with crystals formed in the lipidic cubic phase (LCP-SFX), which has never been applied to ABC transporters. In the type I crystal, CmABCB1 dimers interact with adjacent molecules via not only the nucleotide-binding domains but also the transmembrane domains (TMDs); such an interaction was not observed in the previous type II crystal. Although most parts of the structure are similar to those in the previous type II structure, the substrate-exit region of the TMD adopts a different configuration in the type I structure. This difference between the two types of structures reflects the flexibility of the substrate-exit region of CmABCB1, which might be essential for the smooth release of various substrates from the transporter.

Theoretical study of electronic properties and chemical stability of cubic phase zirconia nanowires

Zirconia bulk is one of the most studied materials around the world due to different properties such as a high melting temperature, biocompatibility, and high thermal expansion, among many others. However, there is little experimental research about Zirconia nanowires and until now there are few theoretical papers on the subject. In this work, DFT calculations on bare ZrO2 nanowires with diameter variation were performed. In order to get the more accurate parameters for calculation on nanowires, we employed the Murnaghan equation of state in a cubic phase of ZrO2 and we compared the results obtained with some experimental data as well as the lattice parameter and the bulk modulus. The nanowires were grown along with the [1 1 1] direction with five different diameters. All calculations were carried out by Density Functional Theory (DFT) implemented in SIESTA code. According to our results, GGA-PBE is the more accurate functional for describing the Exc on ZrO2. The calculation of formation and surface energies shows that these nanowires are highly stable chemically. Furthermore, nanowires larger than 8.78 ˚A present a direct bandgap. These results indicate the possibility of applying ZrO2 nanowires in the optoelectronic field.

Europium-Doped Y2O3-Coated Diatomite Nanomaterials: Hydrothermal Synthesis, Characterization, Optical Study with Enhanced Photocatalytic Performance

Eu-doped Y2O3 coated diatomite nanostructures with variable Eu3+ contents were synthesized by a facile hydrothermal technique. The products were characterized by means of energy dispersive X-ray photoelectron spectroscopy (EDX), scanning electron microscopy (SEM), powder X-ray diffraction (PXRD), Brunauer–Emmett–Teller (BET), UV-vis diffuse reflectance spectroscopy, and photoluminescence spectroscopy techniques. As claimed by PXRD, the particles were crystallized excellently and attributed to the cubic phase of Y2O3. The influence of substitution of Eu3+ ions into Y2O3 lattice caused a redshift in the absorbance and a decrease in the bandgap of as-prepared coated compounds. The pore volume and BET specific surface area of Eu-doped Y2O3-coated diatomite is greater than uncoated biosilica. The sonophotocata-lytic activities of as-synthesized specimens were evaluated for the degradation of Reactive Blue 19. The effect of various specifications such as ultrasonic power, catalyst amount, and primary dye concentration was explored.