Theoretical explanation for Raman and ESR spectra of V3+ ions in salt guanidinium vanadium sulfate hexahydrate

The Raman spectra and electronic spin resonance (ESR) parameters (spin-Hamiltonian parameter g factors, zero-field splitting parameter D, and hyperfine structure constant A) for the trigonal V³⁺ centers in salt guanidinium vanadium sulfate hexahydrate (GVSH) are calculated from the complete diagonalization (of energy matrix) method. The theoretical results are in agreement with the experimental findings and the trigonal crystal-field parameters are determined. The difficulty in explaining ESR parameters of V³⁺ in GVSH is removed.     

Molecular dynamics simulations of the size effect of titanium single-crystal nanopillars orientated for double prismatic slips

An inverse “smaller is stronger” trend is predicted on the basis of molecular dynamics simulations of α-titanium (Ti) single-crystal nanopillars orientated for double prismatic slips when the nanopillars are less than 7?nm wide. This trend is attributed to a significant increase in the surface energy due to the nucleation and propagation of edge dislocations on the surface of the pillars.     

Interfacial precipitation of the M5B3-type boride in Ni-based superalloys

Microstructural characteristics of an experimental Ni-based superalloy with boron addition subjected to a long-term ageing treatment were systematically investigated by various kinds of transmission electron microscopy technique. Based on detailed electron diffraction analyses, we found that there are many nanosized M₅B₃ precipitates in our long-term ageing alloys, which keeps a good orientation relationship with the γ/γ′ matrix. Furthermore, the precipitation characteristics of M₅B₃ phase were clarified. It is found that the M₅B₃-type boride prefers to precipitate at the γ/γ′ interfaces and low-angle grain boundaries. These interfacial nanosized precipitates can play the role of pinning effect and are expected to be advantageous for postponing the γ′ rafting and low-angle grain boundary migration to some extent at high temperature.     

Study of ferroelectric nanodomains and the effect of grain size in BaTiO3 ceramics

Nanodomains and grain-size effects in BaTiO₃ have been studied theoretically. In this article, we have calculated the long-range Coulomb interaction between ferroelectric nanodomains in a single BaTiO₃ grain, and obtained information on the domain structure at various temperatures and grain sizes. The relation between transition temperature and the grain size is obtained by incorporating the domain-wall energy, the surface energy, and the stress energy into the Landau–Ginzburg free-energy density. The results show that 180° domains exist in ferroelectric BaTiO₃ nanoceramics. At room temperature, with the decreasing grain size, the domain width does not decrease monotonically; when the grain size reduces to 18?nm, the grain becomes a single domain, and when less than 12?nm, the ferroelectric phase disappears. With the decreasing grain size the temperature of the cubic-tetragonal phase transition is reduced, while the temperatures of the tetragonal–orthorhombic and orthorhombic–rhombohedral phase transitions reach a maximum when the grain sizes are in the vicinity of 200?nm. The theoretical results are compared with experimental data.     

Tunability of vortex-like patterns on 180o domain walls in ferroelectric PbTiO3

ABSTRACT

Vortices and antivortices are topological defects that could be exploited in high-density storage devices. Using first-principles calculations, we found vortex-like patterns around charged domain walls that are closely related to the tilt angles of charged 180° domain walls relative to the [100] direction. With decreasing tilt angle, the vortex-like patterns evolve from independent antivortices to vortex-antivortex pairs, and then to the inexistence of vortex or antivortex defects. These findings might promote to understand the atomic scale structures of 180° domain walls and open a new pathway to manipulating vortex structures to obtain novel properties.     

Reaction of a Ni-coated Al nanoparticle to form B2-NiAl: A molecular dynamics study

The kinetic reaction in a Ni-coated Al nanoparticle with equi-atomic fractions and diameter of approximately 4.5 nm is studied by means of molecular dynamics simulation, using a potential of the embedded atom type to model the interatomic interactions. First, the large driving force for the alloying of Ni and Al initiates solid state amorphization of the nanoparticle with the formation of Ni₅₀Al₅₀ amorphous alloy. Amorphization makes intermixing of the components much easier compared to the crystalline state. The average rate of penetration of Ni atoms can be estimated to be about two times higher than Al atoms, whilst the total rate of inter-penetration can be estimated to be of the order of 10^?2 m/s. The heat of the intermixing with the formation of Ni₅₀Al₅₀ amorphous alloy can be estimated at approximately ?0.34 eV/at. Next, the crystallization of the Ni₅₀Al₅₀ amorphous alloy into B2-NiAl ordered crystal structure is observed. The heat of the crystallization can be estimated as approximately ?0.08 eV/at. Then, the B2-NiAl ordered nanoparticle melts at a temperature of approximately 1500 K. It is shown that, for the alloying reaction in the initial Ni-coated Al nanoparticle, the ignition temperature can be as low as approximately 200 K, while the adiabatic temperature for the reaction is below the melting temperature of the nanoparticle with the B2-NiAl ordered structure.     

Absorption and photoluminescence spectroscopy of Er3+-doped SrAl2O4 ceramic phosphors

A spectroscopic characterization of Er³⁺-doped SrAl₂O₄ phosphor materials synthesized by a solid-state reaction method with Er concentrations varying from 0.1 to 1?mol% has been performed by studying photoluminescence (PL) in the temperature range 10 to 360?K and absorption spectra. PL signals containing five emission bands at 1492, 1529, 1541, 1558, and 1600?nm, respectively, have been observed at room temperature for Er³⁺ transitions in the near infrared region. The samples exhibit a main luminescence peak at 1.54?µm, which is assigned to recombination via an intra-4f Er³⁺ transition. Sharp bands centered at around 378, 488, 521, 651, 980, 1492, and 1538?nm in the absorption spectra can be associated with transitions from ⁴I_15/2 level to ²H_9/2, ⁴F_7/2, ²H_11/2, ⁴F_9/2, ⁴I_11/2, ²H_11/2, and ⁴I_13/2 levels, respectively. The sharp emission peaks and excellent luminescence properties show that SrAl₂O₄ is a suitable host for rare-earth-doped phosphors, which may be suitable for optical applications.     

Investigations of the optical spectra and EPR g-factors for the tetragonal Ce3+ centers in YPO4 and LuPO4 crystals

The optical spectral band positions and EPR g-factors (g_‖ , g _⊥) for the tetragonal Ce³⁺ centers in YPO₄ and LuPO₄ crystals with the zircon-structure are calculated using a complete diagonalization (of the energy matrix) method (CDM) related to 4f¹ ions in tetragonal symmetry. In this method, the Zeeman interaction term are added to the Hamiltonian in the conventional CDM and so no perturbation calculations are required to obtain the g factors. The crystal-field parameters used in the calculations are obtained from the superposition model in which the local lattice relaxation related to the bonding lengths is considered. The calculated results are in reasonable agreement with the experimental values. It is found that the four observed optical bands for both the systems can be attributed to Ce³⁺ ions in a tetragonal crystal field.     

Extended energy-loss fine structure analysis of 3d transition metals using L ionization edges

The extended energy-loss fine structure (EXELFS) in electron-energy-loss spectroscopy has been compared experimentally with the extended X-ray absorption fine structure (EXAFS), for determining local structure around 3d transition metals. Since the EXELFS spectrum is acquired in an analytical transmission electron microscope, the probing beam can be focused to offer a lateral spatial resolution in the nanometre range, which is several orders of magnitude better than that of X-rays. Also, the microscope allows the area of interest to be imaged and analysed by other methods. However, difficulties in the analysis of EXELFS of 3d transition metals arise from the overlap of the edges in the accessible L series. EXELFS of L ionization edges of crystalline Ni and Cu were examined as test specimens. The overlapped L₁,L₂ and L₃ edges were separated and compared with the K-edge EXAFS of the same samples. The first- and second-nearest-neighbour distances from EXELFS are in agreement with those measured from EXAFS and X-ray diffraction. As a structural probe, however, the accuracy of quantitative analysis of EXAFS is still superior since the L-edge EXELFS decays more rapidly than K-edge EXAFS.     

Atomic geometry and energetics of carbon nanotube necking

Molecular mechanics simulations were performed to probe the incipient plastic deformation in carbon nanotubes (CNTs), which involves nucleation of Stone–Wales (SW) defects and spiral glide of 5/7 dislocation dipoles that lead to quantized necking through a stepwise reduction in tube diameter. Quantification of the strain-dependent energetics of dislocation glide reveals that such dislocation motions are energetically favoured at high tensile strain. Pre-existing dislocations critically affect subsequent nucleation and separation of SW defects, as manifested by the competing deformation modes of symmetric versus asymmetric necking. The results provide a quantitative basis for the dislocation dynamics simulations of superplastically deformed CNTs.     

A Defense of Partisan-Science: An Assessment of Stenmark's Non-Partisan Science3

Abstract

In his influential book “How to Relate Science and Religion,” Mikael Stenmark argues for the legitimateness of what he calls “partisan science”: “science that is aligned with or supports a particular ideology, religion, or worldview over another.” However, he maintains that we should make an exception: the justification phase of science (phase 3) requires neutral science. Thus, he argues for “non-partisan science₃.” In this article, I assess his arguments for non-partisan science₃. I find them wanting and I will argue for partisan science₃ and maintain that we should adhere to “Augustinian” or “theistic science.”     

Phonon densities of states of gamma-cerium and delta-cerium measured by time-of-flight inelastic neutron scattering

Time-of-flight inelastic neutron scattering spectra were measured on cerium metal at temperatures near the fcc (gamma)-to-bcc (delta) transition temperature. Phonon density-of-states (DOS) curves were extracted from data acquired over a wide range of momentum transfers. A large softening of the phonon DOS was found in going from gamma-cerium to delta-cerium, and this accounts for an increase in vibrational entropy of (0.71 +/- 0.05)k _B/atom. To be consistent with the latent heat of the gamma-delta transition, this increase in vibrational entropy must be accompanied by a large decrease in electronic entropy. The results not only confirm the recent discovery of a significant electronic contribution to the gamma-delta transition but also suggest that it may be twice that previously reported.     

Pressure dependence of the electrical resistivity of natural cassiterite SnO2 and of undoped and Co-doped nanocrystalline SnO2

The pressure dependence of the electrical resistivity of three different samples of cassiterite, namely natural cassiterite SnO₂, synthetic nanocrystalline SnO₂ (with crystallite size 46?nm) and nanocrystalline Co-doped SnO₂ (with crystallite size 32?nm), has been measured up to 7?GPa at room temperature. The resistivity of natural cassiterite SnO₂ decreases from 2.5?×?10⁴?Ωm at normal pressure and temperature to 1.7?×?10⁴?Ωm at 7.0?GPa. The nanocrystalline SnO₂ has a high resistivity 6.0?×?10⁵?Ωm at normal pressure and temperature and decreases with pressure reaching a value of 2.98?×?10⁵?Ωm at 7?GPa. The activation energy of the electrical conduction of the studied samples were found to be 0.32?eV for the natural SnO₂, 0.40?eV for the nanocrystalline SnO₂ sample and 0.28?eV for the nanocrystalline Co-doped SnO₂. Measurements of the pressure dependence of the electrical resistivity of the Co-doped SnO₂ showed a decrease from 3.60?×?10⁵ to 5.4?×?10⁴?Ωm at 7.0?GPa. We did not observe any pressure-induced phase transition in SnO₂ up to 7?GPa. This study of the high-pressure phase stability of cassiterite corroborates the experimental findings of SnO₂ nanoinclusions in diamonds.     

Role of Zr on growth kinetics and microstructural evolution of the superconductor V3Ga by the bronze technique

The influence of Zr on the growth of V₃Ga is studied by a diffusion-couple technique mimicking the bronze method for superconductor production. Systematic quantitative evaluation on critical-current-density-dependent metallurgical parameters is addressed. A mixture of V₃Ga and Zr-containing phases develops at the interdiffusion zone. Smaller grains on Zr addition cause higher growth kinetics owing to grain-boundary diffusion of Ga. The grains are oriented randomly irrespective of Zr addition. Refined microstructure, second-phase, and higher growth kinetics suggest a beneficial role of Zr for the better functioning of the superconductor.     

The effect of hydrogen plasma on the properties of a-Si:H/a-Si1-xNx:H superlattices

Abstract

A hydrogen plasma introduced during the interrupting interval when alternating two gases affects the properties of a-Si:H/a-Si_1-xN_x:H superlattices resulting in the creation of fewer interface defects than the superlattices prepared without the hydrogen plasma.     

A longitudinal study of school adjustment in urban,minority adolescents: Effects of a high school transition program

Described an intervention program designed to prepare elementary school (K-8) eighth-grade students for their transition to high school the following year. Participants in the study were 145, predominantly Hispanic, inner-city public school adolescents. The experimental group received an augmented condition, consisting of Education and Peer Support Components. The control group received a minimal condition consisting of only the Education Component. While no group effects were observed, time effects indicated experimental and control students' improved perceptions of school readiness, but deteriorated perceptions of support from both home and school and diminished grade-point averages and attendance. Time effects also revealed variable changes in school perceptions. Findings are discussed in terms of a developmental perspective of the school transition process. Implications for high school transition programming with the target population and directions for future research are also addressed.     

Differential dynamics of spatial and non-spatial stimulus-response compatibility effects: a dual task LRP study

Choice reaction times are shorter when stimulus and response features are compatible rather than incompatible. Recent studies revealed that spatial compatibility effects in Simon tasks are strongly attenuated when there is temporal overlap with a different high-priority task. In contrast, non-spatial variants of the Simon task appear to be unaffected by task overlap. The present study used the lateralized readiness potential (LRP) within a dual task design to elucidate the dynamics underlying these differential effects for a color and a spatial variant of the Simon task. In the color version there was no sign of early response priming by irrelevant stimulus features in the LRP. The color compatibility effect was independent of task overlap and reflected in the LRP onset latency. In contrast, in the spatial version, priming by irrelevant stimulus location showed up and was mirrored by early LRP activation. Response priming and the corresponding Simon effect, however, were present only in case of little temporal overlap with the primary task. The absence of spatial compatibility effects at strong temporal overlap suggests that response conflicts due to stimulus-related priming depend on the availability of processing resources.     

Subcellular interactions between parallel fibre and climbing fibre signals in purkinje cells predict sensitivity of classical conditioning to interstimulus interval

Classical conditioning of the nictitating membrane response requires a specific temporal interval between conditioned stimulus and unconditioned stimulus, and produces an incrase in Protein Kinase C (PKC) activation in Purkinje cells. To evaluate whether biochemical interactions within the Purkinje cell may explain the temporal sensitivity, a model of PKC activation byCa ²⁺, diacylglycerol (DAG), and arachidonic acid (AA) is developed.Ca ²⁺ elevation is due to CF stimulation and IP3 inducedCa ²⁺ release (IICR). DAG andIP ₃ result from PF stimulation, while AA results from phospholipase A2 (PLA ₂). Simulations predict increased PKC activation when PF stimulation precedes CF stimulation by 0.1 to 3 s. The sensitivity of IICR to the temporal relation between PF and CF stimulation, together with the buffering system of Purkinje cells, significantly contribute to the temporal sensitivity.     

Is the heart preadapted to hypoxia? Evidence from fractal dynamics of heartbeat interval fluctuations at high altitude (5,050 m)

The dynamics of heartbeat interval time series over large time scales were studied by a modifed random walk analysis introduced recently asDetrended Fluctuation Analysis. In this analysis, the intrinsic fractal long-range power-law correlation properties of beat-to-beat fluctuations generated by the dynamical system (i.e., cardiac rhythm generator), after decomposition from extrinsic uncorrelated sources, can be quantified by the scaling exponent (α) which, in healthy subjects, for time scales of ∼10⁴ beats is ∼1.0. The effects of chronic hypoxia were determined from serial heartbeat interval time series of digitized twenty-four-hour ambulatory ECGs recorded in nine healthy subjects (mean age thirty-four years old) at sea level and during a sojourn at 5,050 m for thirty-four days (Ev-K2-CNR Pyramid Laboratory, Sagarmatha National Park, Nepal). The group averaged α exponent (±SD) was 0.99±0.04 (range 0.93–1.04). Longitudinal assessment of α in individual subjects did not reveal any effect of exposure to chronic high altitude hypoxia. The finding of α∼1 indicating scale-invariant long-range power-law correlations (1/f noise) of heartbeat fluctuations would reflect a genuinely self-similar fractal process that typically generates fluctuations on a wide range of time scales. Lack of a characteristic time scale along with the absence of any effect from exposure to chronic hypoxia on scaling properties suggests that the neuroautonomic cardiac control system is preadapted to hypoxia which helps prevent excessive mode-locking (error tolerance) that would restrict its functional responsiveness (plasticity) to hypoxic or other physiological stimuli. Editorial Note: A philosopher is, by definition, a lover of wisdom. In the following article, Dr. Dimitrov, as a philosopher, examines the principles that underlie being and thinking as performed by the structures of the brain. He reports his thoughts in a “virtual context.” Virtual, a word enjoying great popularity today, is derived from the Latin word for man; it describes manliness and implies apparent, but not actual, power. In his analysis of how information is dealt with by the human being, the author uses theoretical physics and mathematics that may seem arcane to some readers. A major aspect of his thesis declares that the effective performance of information systems relies not on the structures involved, but on the way they interact.     

Potential mapping of ZnO by off-axis electron holography

Off-axis electron holography has been used to map the electric potential derived from the spontaneous polarity in a ZnO film. A wedge-shaped ZnO film, in which the holograms and the object wave were reconstructed, was used. To interpret the phase image correctly, the reconstructed amplitude image was used to obtain information on the thickness, which was then applied to eliminate the thickness effect on the phase shift. The electric potential distribution was characterized and the polarity of the ZnO film determined.