Thermodynamic investigations of ternary o-toluidine + tetrahydropyran + N,N-dimethylformamide mixture and its binaries at 298.15, 303.15 and 308.15 K

The densities ρ, speed of sound u, data of o-toluidine (i) + tetrahydropyran (j) + N,N-dimethylformamide (k) and its {tetrahydropyran (j) + N,N-dimethylformamide (k); o-toluidine (i) + N,N-dimethylformamide (k)} binaries have been measured as a function of composition at 298.15, 303.15 and 308.15 K. The excess molar enthalpies, H^E data of same set of binary mixtures have also been measured over entire composition at 308.15 K. The densities and speeds of sound data of binary and ternary mixtures have been utilized to determine their excess molar volumes, V^E and excess isentropic compressibilities, κ_S^E. The observed thermodynamic properties of binary and ternary mixtures have been analyzed in terms of Graph theory. It has been observed that Graph theory correctly predicts the sign as well as magnitude of thermodynamic properties.     

Large amplitude bending motion in CsOH, studied through ab initio-based three-dimensional potential energy functions

The large-amplitude bending motion in CsOH, a ‘classical’ molecule whose microwave spectrum was first recorded in 1967, has been studied ab initio. The three-dimensional potential energy surface has been calculated at the RCCSD(T)_DK3/[QZP + g ANO-RCC (Cs, O, H)] level of theory and employed in MORBID calculations of the rotation-vibration energies and intensities. The ground electronic state is ¹Σ⁺ with the equilibrium structure r_e(Cs-O) = 2.3930 Å, r_e(O-H) = 0.9587 Å, and ∠_e(Cs-O-H) = 180.0°. The O-H moiety is bound to Cs by an ionic bond and the molecule can be described as Cs^δ+(OH)^δ-. Hence, the bending potential is shallow and gives rise to large-amplitude bending motion. The ro-vibrationally averaged structural parameters, determined as expectation values over MORBID wavefunctions, are 〈r(Cs-O)〉₀ = 2.3987 Å, 〈r(O-H)〉₀ = 0.9754 Å, and 〈∠(Cs-O-H)〉₀ = 163°. Although the averaged structure in the vibrational ground state is far from being linear, the Yamada-Winnewissi-linearity parameter for CsOH is γ₀≈-1.0, the value characteristic for a linear molecule.     

Structural modifications of diamond like carbon films induced by MeV nitrogen ion irradiation

Diamond-like carbon (DLC) films were deposited on Si(1 0 0) substrates using plasma deposition technique. The deposited films were irradiated using 2 MeV N⁺ ions at fluences of 1×10¹⁴, 1×10¹⁵ and 5×10¹⁵ ions/cm². Samples have been characterized by using Raman spectroscopy, X-ray photoelectron spectroscopy (XPS) and high-resolution transmission electron microscopy (HRTEM). Analysis of Raman spectra shows a gradual shift of both D and G band peaks towards higher frequencies along with an increase of the intensity ratio, I(D)/I(G), with increasing ion fluence in irradiation. These results are consistent with an increase of sp² bonding. XPS results also show a monotonic increase of sp²/sp³ hybridization ratio with increasing ion fluence. Plan view TEM images show the formation of clusters in the irradiated DLC films. HRTEM micrographs from the samples irradiated at a fluence of 5×10¹⁵ ions/cm² show the lattice image with an average interplanar spacing of 0.34 nm, revealing that the clusters are graphite clusters. The crystallographic planes in these clusters are somewhat distorted compared to the perfect graphite structure.     

Nanoscale observations of the operational failure for phase-change-type nonvolatile memory devices using Ge2Sb2Te5 chalcogenide thin films

In this study, a phase-change memory device was fabricated and the origin of device failure mode was examined using transmission electron microscopy (TEM) and energy dispersive X-ray spectroscopy (EDS). Ge₂Sb₂Te₅ (GST) was used as the active phase-change material in the memory device and the active pore size was designed to be 0.5 m. After the programming signals of more than 2×10⁶ cycles were repeatedly applied to the device, the high-resistance memory state (reset) could not be rewritten and the cell resistance was fixed at the low-resistance state (set). Based on TEM and EDS studies, Sb excess and Ge deficiency in the device operating region had a strong effect on device reliability, especially under endurance-demanding conditions. An abnormal segregation and oxidation of Ge also was observed in the region between the device operating and inactive peripheral regions. To guarantee an data endurability of more than 1×10¹⁰ cycles of PRAM, it is very important to develop phase-change materials with more stable compositions and to reduce the current required for programming.     

Origin bands of electronically forbidden spectra made allowed by centrifugal distortion

Watson’s theory of pure rotational spectra in nonpolar molecules is adapted to show that, if appropriate symmetry conditions are met, centrifugal distortion can lead to the appearance of the forbidden 0-0 origin band in an electronically forbidden spectrum. The intensity of such bands will be low; in the case of the benzene ùB_2u-¹A_1g system the maximum intensity of the forbidden origin is estimated to be about 10⁻⁷ of that of the 6¹₀ band in the main vibronic spectrum. The prospects for the experimental detection of such weak bands are discussed.     

The static and dynamic properties of PuCoGa5 and NpCoGa5 investigated by neutron scattering experiments

Neutron scattering results on single crystals shed light on the static and dynamic properties of the superconductor () PuCoGa₅ and its isostructural but antiferromagnetic () homologue NpCoGa₅. By polarized neutron diffraction the magnetization density in the paramagnetic state of both compounds has been inferred. The microscopic magnetization of NpCoGa₅ is consistent with the orbital and spin components of a localized Np³⁺ magnetic moment. In the case of PuCoGa₅ the microscopic magnetization is small, temperature-independent and cannot be described as a localized Pu³⁺ magnetic moment. For NpCoGa₅ a dynamic magnetic signal has been observed by three-axis spectroscopy in the antiferromagnetically ordered state. The magnetic signal is strongest at the antiferromagnetic zone center and an energy transfer of about 5 meV. Magnetic fluctuations persist at this position in the paramagnetic state. The dynamic response is similar to the dynamic response observed in other actinide intermetallic compounds. This supports the possibility that magnetic fluctuations could also be present in the paramagnetic superconductor PuCoGa₅.     

The H2+ molecular ion: Low-lying states

Matching for a wavefunction the WKB expansion at large distances and Taylor expansion at small distances leads to a compact, few-parametric uniform approximation found in Turbiner and Olivares-Pilon (2011). The ten low-lying eigenstates of H₂⁺ of the quantum numbers (n,m,Λ,±)$(n,m,\Lambda ,\pm )$  with n=m=0$n=m=0$ at Λ=0,1,2$\Lambda =0,1,2$, with n=1$n=1$, m=0$m=0$ and n=0$n=0$, m=1$m=1$ at Λ=0$\Lambda =0$ of both parities are explored for all interproton distances R$R$. For all these states this approximation provides the relative accuracy ?10⁻⁵$?10^{-5}$ (not less than 5 s.d.) locally, for any real coordinate x$x$ in eigenfunctions, when for total energy E(R)$E\left(R\right)$ it gives 10-11 s.d. for R∈[0,50]$R\in [0,50]$  a.u. Corrections to the approximation are evaluated in the specially-designed, convergent perturbation theory. Separation constants are found with not less than 8 s.d. The oscillator strength for the electric dipole transitions E1$E1$ is calculated with not less than 6 s.d. A dramatic dip in the E1$E1$ oscillator strength f_{1sσg−3pσu}$f_{1s{\sigma }_g-3p{\sigma }_u}$ at R∼R_eq$R\sim R_{eq}$ is observed. The magnetic dipole and electric quadrupole transitions are calculated for the first time with not less than 6 s.d. in oscillator strength. For two lowest states (0,0,0,±)$(0,0,0,\pm )$ (or, equivalently, 1sσ_g$1s{\sigma }_g$ and 2pσ_u$2p{\sigma }_u$ states) the potential curves are checked and confirmed in the Lagrange mesh method within 12 s.d. Based on them the Energy Gap between 1sσ_g$1s{\sigma }_g$ and 2pσ_u$2p{\sigma }_u$ potential curves is approximated with modified Pade Re^−R[Pade(8/7)](R)$R{e}^{-R}\left[Pade(8/7)\right]\left(R\right)$ with not less than 4-5 figures at R∈[0,40]$R\in [0,40]$ a.u. Sum of potential curves E_1sσg+E_2pσu$E_{1s{\sigma }_g}+E_{2p{\sigma }_u}$ is approximated by Pade 1/R[Pade(5/8)](R)$1/R\left[Pade(5/8)\right]\left(R\right)$ in R∈[0,40]$R\in [0,40]$ a.u. with not less than 3-4 figures.     

Point-contact study of the heavy-fermion superconductor CeCoIn5

We have investigated the differential conductance spectra of the point contacts between the heavy-fermion superconductor CeCoIn₅ and Pt. Many of them show a double-maximum structure that indicates the superconducting energy gap Δ. The Δ values derived using Blonder-Tinkham-Klapwijk model, however, varies from 0.47 to 0.77 meV, and yet they are within the scatter of the reported values. The evolution of Δ below T_c is slow as compared with that of BCS gap probably reflecting the unconventional superconductivity in CeCoIn₅.     

The first measured Mn I Stark widths

The shapes of the astrophysically interesting neutral manganese (Mn I) resonance spectral lines (403.075, 403.306, 403.448, 279.481, 279.826 and 280.108 nm) have been observed together with six other prominent Mn I lines in the laboratory helium plasma at a 47 000 K electron temperature and electron density. With these plasma parameters the Stark broadening has been found to be an important mechanism in the Mn I line shape formation. Our measured Mn I Stark widths (W) are the first data in the literature. Stark widths are compared with line hyperfine structure splittings (Δ_hfs). At above mentioned helium plasma conditions the line broadening due to hyperfine structure splitting of the lines is less than that of the Stark and Doppler broadening for the case of the Mn I lines under investigation. We estimate that at electron densities below and electron temperatures below 4000 K the components in the hyperfine structure play an important role in the mentioned Mn I line shape formation.     

Band alignments at SrZrO3/Ge(0 0 1) interface: Thermal annealing effects

High-κ dielectrics SrZrO₃ were prepared on Ge(0 0 1) substrate using pulse laser deposition, and band alignments and thermal annealing effects were studied with high resolution X-ray photoemission spectroscopy. Valence and conduction band offsets at this interface were measured to be 3.26 eV and 1.77 eV, respectively. Interfacial Ge oxide layers were found at the interface. After annealing at 600 °C, the interfacial Ge oxide layers were eliminated, and the valence band offset increased to 3.50 eV, but the amorphous SrZrO₃ became polycrystalline in the meantime.     

Specific heat of EuIn2P2 at high magnetic fields

We have carried out specific heat measurements on EuIn₂P₂ at high magnetic fields perpendicular to the c-axis in the hexagonal crystal structure in order to understand its thermal properties. The temperature dependence of the specific heat exhibits a clear λ-type anomaly due to a magnetic transition at , indicating that the magnetic transition is of second-order. The λ-type anomaly becomes markedly broader with increasing the magnetic field. This remarkable field-dependence is consistent with the results of previous magnetization measurements which suggest that Eu²⁺ magnetic moments align ferromagnetically perpendicular to the c-axis below T_C. In addition, a hump in the specific heat is observed around 7 K, which can be ascribed to the Zeeman splitting of the Eu²⁺ multiplet by internal magnetic fields.     

Fluorescence of the C60-pyridine system in electrochemistry reduction processes

Three groups of strong fluorescence peaks of C₆₀, centered at 440, 575 and 700 nm, are observed in the supersaturated C₆₀-pyridine solution, and the onsite fluorescence spectra of this C₆₀-pyridine system in the first and second electrochemistry reduction processes are obtained for the first time. The results indicate that the fluorescence peaks centered at 440 nm originate from C₆₀ molecules dissolved in supersaturated C₆₀-pyridine solution, while fluorescence bands centered at 575 and 700 nm are emitted from undissolved C₆₀. It is also proved that a strong charge transfer interaction, which is significant for the symmetry increase of , as well as the formation of a transmission channel of energy, occurs between and pyridine, as is supported by surface-enhanced Raman scattering (SERS) spectra as well.     

Magnetization and characteristic fields in Nd0.8Ba0.2FeAsO0.6F0.4 with binary doping

In the present work, the iron oxypnictide superconductor of the namely Nd_0.8Ba_0.2FeAsO_0.6F_0.4 is prepared with respect to the observation of distinct magnetization characteristics arising from both electron and hole doping. A magnetothermal phase diagram is given for the present iron oxypnictide system, based on the irreversibility fields (H_irr) and the upper critical fields (H_c2) obtained from magnetotransport measurements, as well as the lower critical fields (H_c1) evaluated by magnetization loops at various temperatures. High H_c2(0) are revealed at low temperature range, which is in consistent with the observations of comparatively high critical current (J_c) and the temperature dependent peak effect in the J_c vs H curves.     

The non-perturbative renormalization group in the ordered phase

We study some analytical properties of the solutions of the non-perturbative renormalization group flow equations for a scalar field theory with Z₂ symmetry in the ordered phase, i.e. at temperatures below the critical temperature. The study is made in the framework of the local potential approximation. We show that the required physical discontinuity of the magnetic susceptibility χ(M) at M=±M₀ (M₀ spontaneous magnetization) is reproduced only if the cut-off function which separates high and low energy modes satisfies to some restrictive explicit mathematical conditions; we stress that these conditions are not satisfied by a sharp cut-off in dimensions of space d<4.By generalizing a method proposed earlier by Bonanno and Lacagnina [Nucl. Phys. B 693 (2004) 36] to any kind of cut-off we propose to solve numerically the renormalization group flow equations for the threshold functions rather than for the local potential. It yields an algorithm sufficiently robust and precise to extract universal as well as non-universal quantities from numerical experiments at any temperature, in particular at sub-critical temperatures in the ordered phase. Numerical results obtained for the φ⁴ potential with three different cut-off functions are reported and compared. The data confirm our theoretical predictions concerning the analytical behavior of χ(M) at M=±M₀.Fixed point solutions of the adimensioned renormalization group flow equations are also obtained in the same vein, that is by solving the fixed points equations and the associated eigenvalue problem for the threshold functions rather than for the potential. We report high precision data for the odd and even spectra of critical exponents for different cut-offs obtained in this way.     

Soft x-ray PHA measurement of the long pulse discharge in HT-7 tokamak

By analyzing the soft x-ray energy spectrum measured by the soft x-ray pulse height analysis (PHA) system, the electron temperature (Te) and the effective charge number (Zeff) of the ultra-long pulse discharge driven by lower hybrid wave (LHW) were obtained in the HT-7 tokamak. Moreover, the information of medium-Z impurities such as Ti, Cr, Fe, and Ni intrinsic to HT-7 tokamak can also be inspected. The accuracy of the electron temperature derived from the soft x-ray energy spectrum measurements is verified by comparing with the temperature measured by the Thomson scattering system for various plasmas and electron cyclotron emission diagnostic system for ohmic plasmas. The bulk electron temperature of about 1 keV and Zeff≈2 were achieved for long pulse plasma. The appreciable Kα lines of Ti, Cr, Fe and Ni metallic impurities released from the antennas of radio frequency wave and/or the first wall and Ar injected into plasma can be observed, and they kept stable during the long duration discharges. As a result, the longest pulse discharge with relatively high temperature of Te(0)∼1 keV, and ne(0)∼0.5×¹⁰¹⁹ m−3 has been achieved with a duration of 400 s in the HT-7 experimental campaign in 2008.     

Nanostructural and surface morphological evolution of chemically sprayed SnO2 thin films

Physical properties of a nanocrystalline thin film is greatly influenced by its morphological and structural evolution. We try to understand the transition of SnO₂ thin films from amorphous to nanocrystalline structure with XRD, IR, SEM, AFM and surface profiler studies. A 2D layer like structure resulting from quantum confinement is found for the films prepared at 400 °C. We observed a new IR band at 530 cm⁻¹ that was theoretically predicted and report it for the first time. A correlation of population of defects in SnO₂ films with change in lattice parameters and FWHM of IR bands are reported. The electric and optical properties of the films have been discussed.     

A half-moment model for radiative transfer in a 3D gray medium and its reduction to a moment model for hot, opaque sources

We present in this paper a new 3D half-moment model for radiative transfer in a gray medium, called the model, which uses maximum entropy closure. This model is a generalization to 3D of the 1D version recently proposed in (J. Comp. Phys. 180 (2002) 584). The direction space Ω is divided into two pieces, Ω⁺ and Ω^-, in a dynamical way by the plane perpendicular to the total radiative flux, and the half moments are defined from these subspaces. The model closure and the integrations of the radiative transfer equation performed on the moving Ω^± spaces are detailed. 1D planar results, which have motivated the extension of the model of (J. Comp. Phys. 180 (2002) 584) to multi-dimensions, are shown. These results are very good. The model is thereafter derived for 3D spherically symmetric geometry, where the correctness of the non-trivial border terms can be checked. Two 3D spherically symmetric problems are numerically solved in order to show the accuracy of the closure and the role of the border terms. Once again, compared to the solution obtained with a ray tracing solver, results are very good. From the 3D half-moment model, a new moment model, called , is derived for the particular case of a 3D hot and opaque source radiating into a cold medium, for applications such as simulations of stellar atmospheres and fires. Two-dimensional numerical results are presented and compared to those obtained solving the RTE and with other moment models. They demonstrate the very good accuracy of the model, its good convergence properties, and better prediction compared to all other existing moment models in its domain of applicability.     

An extended clique degree distribution and its heterogeneity in cooperation-competition networks

After Xiao et al. [W.-K. Xiao, J. Ren, F. Qi, Z.W. Song, M.X. Zhu, H.F. Yang, H.Y. Jin, B.-H. Wang, Tao Zhou, Empirical study on clique-degree distribution of networks, Phys. Rev. E 76 (2007) 037102], in this article we present an investigation on so-called k-cliques, which are defined as complete subgraphs of k (k>1) nodes, in the cooperation-competition networks described by bipartite graphs. In the networks, the nodes named actors are taking part in events, organizations or activities, named acts. We mainly examine a property of a k-clique called “k-clique act degree”, q, defined as the number of acts, in which the k-clique takes part. Our analytic treatment on a cooperation-competition network evolution model demonstrates that the distribution of k-clique act degrees obeys Mandelbrot distribution, P(q)∝(q+α)^−γ. To validate the analytical model, we have further studied 13 different empirical cooperation-competition networks with the clique numbers k=2 and k=3. Empirical investigation results show an agreement with the analytic derivations. We propose a new “heterogeneity index”, H, to describe the heterogeneous degree distributions of k-clique and heuristically derive the correlation between H and α and γ. We argue that the cliques, which take part in the largest number of acts, are the most important subgraphs, which can provide a new criterion to distinguish important cliques in the real world networks.