Ab initio study of I<Subscript>2</Subscript> and T<Subscript>2</Subscript> stacking faults in C14 Laves phase MgZn<Subscript>2</Subscript>

Based on the synchroshear mechanism, the formation of intrinsic stacking fault I ₂ and twin-like stacking fault T ₂ in C14 Laves phases has been modeled in detail and the generalised stacking fault energy curve of I ₂ and T ₂ for C14 Laves phase MgZn₂ has been calculated from first-principles. The results demonstrate that the unstable stacking fault energy of I ₂ by synchroshear is still very large, and the stable stacking fault energy of I ₂ is higher in comparison with pure Mg implying that the formation of I ₂ stacking fault in MgZn₂ is difficult. Starting with the I ₂ configuration, the T ₂ stacking fault can be formed by an additional synchroshear. The unstable and stable stacking fault energies of T ₂ are only slightly larger than those of I ₂, implying that the formation of T ₂ may be essentially similar to that of I ₂. From the obtained generalised stacking fault energy, the relevant deformation mechanism of MgZn₂ is also discussed. Finally, the electronic structure during synchroshear process is further studied.     

<Emphasis Type="Italic">T</Emphasis><Subscript>1</Subscript>-<Emphasis Type="Italic">T</Emphasis><Subscript>2</Subscript> correlation analysis of complex foods

The potential of nuclear magnetic resonance two-dimensionalT ₁-T ₂ correlation spectroscopy for quality control in food science is explored for three types of food, namely, egg (white and yolk), cellular tissue (fruit and vegetable) and hydrocolloids (creams and baked products). The complications of cross-relaxation and diffusive exchange are highlighted and various tools for peak assignment are discussed.     

Analysis of Cation-Dependent DNA (G<Subscript>3</Subscript>T<Subscript>1</Subscript>)<Subscript>4</Subscript> Shape Change Using Fluorescence Correlation Spectroscopy

In G-rich DNA, it is well known that the form changes from single-strand DNA to G-quadruplex due to cations. In this study, we analyze the diffusion coefficient and fluorescence intensity obtained by fluorescence correlation spectroscopy for short G-rich DNA of the (G₃T₁)₄ sequence labeled as 5-Carboxytetramethylrhodamine (TAMRA) with variation of the K⁺ ion concentration. At a K⁺ ion concentration of more than 200 mM, the single-strand DNA was changed to the G-quadruplex. The size of the G-quadruplex decreased to 86% than the size of the single strand DNA at K⁺ ion concentration of 0 M. The size of the G-quadruplex and the fluorescence intensity of TAMRA attached to the DNA were constant with an increase in the K⁺ ion concentration between 200 and 800 mM. This means that the size of the DNA and the fluorescence intensity of the TAMRA are not affected by the K⁺ ion concentration at the G-quadruplex structure because the binding structure of DNA and TAMRA dye leads to stability at a concentration of less than 100 mM K⁺. Based on our short G-rich DNA results, longer G-rich DNA is analyzed for the diffusion coefficient of the DNA and the fluorescence intensity variation of fluorescence dye attached to the DNA.     

Statistical mechanics of cation ordering in PbSc<Subscript>1/2</Subscript>Ta<Subscript>1/2</Subscript>O<Subscript>3</Subscript> and PbSc<Subscript>1/2</Subscript>Nb<Subscript>1/2</Subscript>O<Subscript>3</Subscript> solid solutions

A model Hamiltonian for B cation ordering (Sc-Nb(Ta)) in PbSc_1/2Nb_1/2O₃ and PbSc_1/2Ta_1/2O₃ solid solutions is constructed. The parameters of the model Hamiltonian are determined from the ab initio calculation within the ionic crystal model with allowance made for the deformability and the dipole and quadrupole polarizabilities of the ions. The temperatures of the phase transition due to the ordering of the B cations are calculated by the Monte Carlo method in the mean-field and cluster approximations. The phase transition temperatures calculated by the Monte Carlo method (1920 K for PbSc_1/2Ta_1/2O₃ and 1810 K for PbSc_1/2Nb_1/2O₃) are consistent with the experimental data (1770 and 1450 K, respectively). The thermodynamic properties of the cation ordering are investigated using the Monte Carlo method.     

Polarization modes in the Ba<Subscript>2</Subscript>Mg<Subscript>2</Subscript>Fe1<Subscript>2</Subscript>O<Subscript>22</Subscript> multiferroic

The spectra of complex permittivity of a Ba₂Mg₂Fe₁₂O₂₂ single crystal belonging to the family of Y-type hexaferrites have been measured over a wide temperature range (10–300 K) with the aim of determining the dynamic parameters of the phonon and magnetic subsystems in the terahertz and infrared frequency ranges (3–4500 cm⁻¹). A factor-group analysis of the vibrational modes has been performed, and the results obtained have been compared with the experimentally observed resonances. The oscillator parameters of all nineteen phonon modes of E _u symmetry, which are allowed by the symmetry of the Ba₂Mg₂Fe₁₂O₂₂ crystal lattice, have been calculated. It has been found that, at temperatures below 195 and 50 K, the spectral response exhibits new absorption lines due to magnetic excitations.     

Metamagnetism near <Emphasis Type="Italic">T</Emphasis><Subscript>C</Subscript> in Mn-substituted chalcopyrite Cd<Subscript>0.90</Subscript>Mn<Subscript>0.10</Subscript>GeAs<Subscript>2</Subscript>

The magnetic and electric properties of a Cd_0.90Mn_0.10GeAs₂ solid solution with the chalcopyrite structure have been investigated in wide temperature and field ranges. It has been found that a metamagnetic transition from a low-magnetization state to a high-magnetization one is initiated in Cd_0.90Mn_0.10GeAs₂ near the magnetic ordering temperature. This transition is accompanied by the hysteresis of magnetic properties. An external magnetic field at temperatures above T _C also induces the metamagnetic transition. When the temperature increases above T _C, the magnetization jump decreases, whereas fields inducing the metamagnetic transition increase. The band character of magnetism and metamagnetism in the effective magnetic field is assumed on the basis of the behavior of magnetization in the metamagnetic transition and analysis of the band structure of the solid solution of cadmium-germanium diarsenide with manganese.     

Soft Dynamics simulation. 1. Normal approach of two deformable particles in a viscous fluid and optimal-approach strategy

Discrete simulation methods are efficient tools to investigate the behaviors of complex fluids such as dry granular materials or dilute suspensions of hard particles. By contrast, materials made of soft and/or concentrated units (emulsions, foams, vesicles, dense suspensions) can exhibit both significant elastic particle deflections (Hertz-like response) and strong viscous forces (squeezed liquid). We point out that the gap between two particles is then not determined solely by the positions of their centers, but rather exhibits its own dynamics. We provide the first ingredients of a new discrete numerical method, named Soft Dynamics, to simulate the combined dynamics of particles and contacts. As an illustration, we present the results for the approach of two particles. We recover the scaling behaviors expected in three limits: the Stokes limit for very large gaps, the Poiseuille-lubricated limit for small gaps and even smaller surface deflections, and the Hertz limit for significant surface deflections. We find that for each gap value, an optimal force achieves the fastest approach velocity. The principle of larger-scale simulations with this new method is provided. They will consitute a promising tool for investigating the collective behaviors of many complex materials.     

Soft X-ray resonant scattering study of single-crystal LaSr<Subscript>2</Subscript>Mn<Subscript>2</Subscript>O<Subscript>7</Subscript>

Soft X-ray resonant scattering studies at the Mn L_{II, III}- and the La M_{IV, V}- edges of single-crystal LaSr₂Mn₂O₇ are reported. At low temperatures, below T_N ≈ 160 K, energy scans with a fixed momentum transfer at the A-type antiferromagnetic (0 0 1) reflection around the Mn L_{II, III}-edges with incident linear σ and π polarizations show strong resonant enhancements. The splitting of the energy spectra around the Mn L_{II, III}-edges may indicate the presence of a mixed valence state, e.g., Mn³⁺/Mn⁴⁺. The relative intensities of the resonance and the clear shoulder-feature as well as the strong incident σ and π polarization dependences strongly indicate its complex electronic origin. Unexpected enhancement of the charge Bragg (0 0 2) reflection at the La M_{IV, V}-edges with σ polarization has been observed up to 300 K, with an anomaly appearing around the orbital-ordering transition temperature, T_OO ≈ 220 K, suggesting a strong coupling (competition) between them.     

Study of ferroelectric phase transitions in disordered PbSc<Subscript>1/2</Subscript>Nb<Subscript>1/2</Subscript>O<Subscript>3</Subscript> and PbSc<Subscript>1/2</Subscript>Ta<Subscript>1/2</Subscript>O<Subscript>3</Subscript> solid solutions

Ferroelectric phase transitions and thermodynamic properties of disordered PbSc_1/2Ta_1/2O₃ and PbSc_1/2Nb_1/2O₃ solid solutions have been investigated by the Monte Carlo method. The parameters of the effective Hamiltonian were calculated within the generalized Gordon-Kim model. The obtained values of the phase-transition temperatures and spontaneous polarization are in satisfactory agreement with the experimental data.     

Lattice dynamics and ferroelectric instability in ordered and disordered PbSc<Subscript>1/2</Subscript>Ta<Subscript>1/2</Subscript>O<Subscript>3</Subscript> and PbSc<Subscript>1/2</Subscript>Nb<Subscript>1/2</Subscript>O<Subscript>3</Subscript> solid solutions

The dynamic Born charges and the frequency spectra of lattice oscillations in the crystals of ordered and disordered PbSc_1/2Ta_1/2O₃ (PST) and PbSc_1/2Nb_1/2O₃ (PSN) solid solutions have been calculated within the framework of the generalized Gordon-Kim model with allowance for the dipole and quadrupole polarizabilities. The phonon spectra of both compounds contain ferroelectric soft modes. The influence of various interactions on the magnitude of dynamic charges and ferroelectric instability in PSN and PST solid solutions has been studied and it is shown that both these charges and the ferroelectric instability are determined by the competition between long-range dipole-dipole interactions and short-range dipole-charge interactions, the determining role played by the interaction of Nb (Ta) cations and oxygen anions in the Nb-O (Ta-O) bond direction.     

Dynamics of the magnetic flux component normal to the layers of Bi<Subscript>2</Subscript>Sr<Subscript>2</Subscript>CaCu<Subscript>2</Subscript>O<Subscript>8</Subscript> in a tilted field

High-frequency losses in the strongly anisotropic layered superconductor Bi₂Sr₂CaCu₂O₈ are measured at 600 MHz under a magnetic field rocking about the ab plane. Anomalies in losses and hysteretic phenomena are found while performing periodic rocking, i.e., cycling the magnetic field component normal to the sample surface. Based on these observations, conclusions are drawn about the nature of magnetic-flux penetration into the superconductor. It is found that, in the range between 60 K and T _c , the dynamics of magnetic-flux vortex lines normal to the ab plane in the presence of a constant magnetic field applied parallel to this plane is governed by the critical penetration field H _c ^⊥* and the surface barrier in the presence of thermally activated vortex motion (giant flux creep). The dependences of H _c1 ^⊥* and the characteristic field of the surface barrier on the magnitude of the parallel magnetic field are measured.     

Synthesis of hierarchical Na<Subscript>2</Subscript>FeP<Subscript>2</Subscript>O<Subscript>7</Subscript> spheres with high electrochemical performance via spray drying

Hierarchical Na₂FeP₂O₇ spheres with nanoparticles were successfully fabricated by a facile spray drying method. A relatively low drying temperature was introduced in order to form a carbon layer on the surface. As a cathode material for sodium-ion batteries, it delivered a reversible capacity of 84.4 mAh g^?1 at 0.1 C and showed excellent cycling and rate performance (64.7 mAh g^?1 at 5 C). Furthermore, a full sodium battery was fabricated using SP-Na₂FeP₂O₇ as the cathode and hard carbon as the anode, suffering almost no capacity loss after 400 cycles at 1 C. Due to its superior electrochemical property and the low materials cost, Na₂FeP₂O₇ is becoming a promising cathode material for large-scale energy storage systems.     

Elastic properties of a La<Subscript>0.5</Subscript>Pr<Subscript>0.2</Subscript>Ca<Subscript>0.3</Subscript>MnO<Subscript>3</Subscript> single crystal

The temperature dependences of the velocity of longitudinal sound and internal friction in the ferromagnetic La_0.5Pr_0.2Ca_0.3MnO₃ single crystal with magnetic first-order phase transition were studied. It was found that the sound velocity decreases by ≈20% in transition from the ferromagnetic to paramagnetic state. In the paramagnetic region, the extended temperature hysteresis of the sound velocity and the internal friction was observed. It was shown that La_0.5Pr_0.2Ca_0.3MnO₃ has two paramagnetic phases with different sound velocities.     

Numerical simulation of fracture of ZrO<Subscript>2</Subscript>-Al<Subscript>2</Subscript>O<Subscript>3</Subscript> ceramic composites

The regular grid generation method was generalized for a 3D region based on the solid mechanics equations that describe deformation of a finite volume. Test calculations of fracture of ceramic composites with inclusions are represented which are based on the developed model of quasi-brittle media with regard to damage accumulation.     

Methane sensor based on SnO<Subscript>2</Subscript>/In<Subscript>2</Subscript>O<Subscript>3</Subscript>/TiO<Subscript>2</Subscript> nanostructure

Two sets of samples of SnO₂/In₂O₃/TiO₂ system have been fabricated with different concentrations of component materials. In the first set TiO₂ with rutile structure was used, while in the second set it has the structure of anatase. Thin films (up to 50 nm) of obtained mixtures were deposited. Their sensitivity and selectivity with respect to methane (CH4) were studied. Nanostructure on the basis of 70%SnO₂ — 10%In₂O₃ — 20%TiO₂(anatase) exhibits sufficient sensitivity to methane.     

Polarization processes in BaBi<Subscript>2</Subscript>Nb<Subscript>2</Subscript>O<Subscript>9</Subscript> and SrBi<Subscript>2</Subscript>Ta<Subscript>2</Subscript>O<Subscript>9</Subscript> ceramics in infralow-frequency fields

The dielectric nonlinearity in BaBi₂Nb₂O₉ and SrBi₂Ta₂O₉ layered ceramics was studied by measuring their polarization loops and reverse dependences of permittivity. It was shown that the features of the dielectric response of BaBi₂Nb₂O₉ and SrBi₂Ta₂O₉ in strong fields can be explained by glass-like properties and the contribution of the domain structure of the ferroelectric material to repolarization processes, respectively.     

II. Electron-impact dissociative excitation of C<Subscript>2</Subscript>H<Stack><Subscript>2</Subscript><Superscript>+</Superscript></Stack> and C<Subscript>2</Subscript>D<Stack><Subscript>2</Subscript><Superscript>+</Superscript></Stack>

Absolute cross-sections for electron-impact dissociative ionization of C₂ H₂⁺ and C₂ D₂⁺ to CH⁺, C⁺, C₂⁺ , H⁺, CH₂⁺ and C₂D⁺ fragments are determined for electron energies ranging from the corresponding threshold to 2.5 keV. Results obtained in a crossed beams experiment are analyzed to estimate the contribution of dissociative ionization to each fragment formation. The dissociative ionization cross sections are seen to decrease for more than an order of magnitude, from CH⁺ (5.37±0.10) × 10^-17 cm² over C⁺ (4.19± 0.16) × 10^-17 cm², C₂D⁺ (3.94±0.38) × 10^-17 cm², C₂⁺ (3.82±0.15) × 10^-17 cm² and H⁺ (3.37±0.21) × 10^-17 cm² to CH₂⁺ (2.66±0.14) × 10^-18 cm². Kinetic energy release distributions of fragment ions are also determined from the analysis of the product velocity distribution. Cross section values, threshold energies and kinetic energies are compared with the data available from the literature. Conforming to the scheme used in the study of the dissociative excitation of C₂H₂⁺ ( C₂ D₂⁺ )\left( {\rm C}_2 {\rm D}_2^+ \right), the cross-sections are presented in a format suitable for their implementation in plasma simulation codes.     

Ligand electron-nuclear double resonance of <Emphasis Type="Italic">T</Emphasis><Subscript>1</Subscript> Trigonal Gd<Superscript>3+</Superscript> centers in CaF<Subscript>2</Subscript> with a mixed oxygen-fluorine environment

This paper reports on the results of ligand electron-nuclear double resonance (ENDOR) investigations of T₁ trigonal ¹⁵⁷Gd³⁺ centers in the CaF₂ compound. It is experimentally found that the nearest environment of an impurity center contains only one ¹⁹F ion. Anions in the other coordination shells are identical to those in the pure CaF₂ crystal. However, ¹⁹F ions in these shells are displaced from their ideal positions in the lattice. The parameters of the ligand hyperfine interaction (LHFI) for ¹⁹F nuclei and their coordinates and displacements with respect to the positions in the lattice of the pure CaF₂ crystal are determined. It is demonstrated that the unusual isotropic LHFI constant A _s >0 for Gd³⁺ ions in the lattice with a mixed oxygen-fluorine nearest environment can be associated with the strong polarization of impurity centers in accordance with the empirical model proposed in [1], provided the structural model of the nearest environment of impurities in the T₁ centers [2] is correct. This structural model is confirmed by the analysis of the isotropic hyperfine constant A(s) for ¹⁵⁷Gd³⁺ centers.