Investigating the thermoelectric properties of Na0.74Co1−xNbxO2 (x = 0.05,0.10) at high temperature region

Here, the thermoelectric (TE) properties of Na_0.74Co${}_{1-x}$Nb_xO₂ ($x=0.05,0.10$) compounds are investigated experimentally and computationally. The experimental measurements are conducted in $300-620$ K. Positive sign of Seebeck coefficient for both the compounds indicates the dominating p-type character. The maximum experimental values of ZT are observed as ∼ 0.12 and ∼ 0.19 at 620 K for $x=0.05$ and $x=0.10$, respectively. The experimental transport properties of these compounds are understood by employing spin-polarized GGA+U (= 4 eV) electronic structure calculations on $x=0.0625$ compound. On the basis of best experimental and computational matching of transport properties, we have estimated ZT till 1200 K computationally. The highest calculated values of ZT are ∼ 1.36 and ∼ 1.22 at 1200 K for $x=0.05$ and $x=0.10$, respectively. The optimum value of efficiency for $x=0.05$ is calculated as ∼ 6.4%, whereas it reaches ∼ 7.5% for $x=0.10$.     

Effect of bilayer repeats on magnetic properties of Au-buffered Co/Ni multilayers with perpendicular magnetic anisotropy

The effect of bilayer repeats (N) on the static and dynamic magnetic properties of Co/Ni multilayers was investigated. The effective perpendicular magnetic anisotropy constant of multilayers drops from $1.08\times {10}^6$ erg/cm³ to $0.78\times {10}^6$ erg/cm³ with N increasing from 5 to 11. For Co/Ni multilayers with $N\le 7$, sharp magnetization switching was observed. In contrast, Co/Ni multilayers with $N\ge 9$ have a long tail in the hysteresis loop. Ferromagnetic resonance measurements show that intrinsic Gilbert damping changes from 0.021 to 0.016 with increase in N and is inversely proportional to N. This study provides a deep understanding and effective control of magnetic properties of Co/Ni multilayers for spintronics devices.     

Theoretical study on UH4, UH8 and UH10 at high pressure

Stable structures of uranium hydrides at 0–550 GPa were studied using genetic algorithm (GA) combined with density functional theory calculations. We investigated two stoichiometries of U–H system, UH₄ and UH₁₀ at high pressure, and properties of UH₄, UH₈ and UH₁₀. The study found that UH₈ is the most stable phase at 100–550 GPa, UH₄ is a stable phase at 100–550 GPa, and UH₁₀ could become stable over 450 GPa. For UH₁₀, the most phase is $Fm\stackrel{￣}{3}m$, which was found to be a superconductor with the transition temperature $T_c=51,21,12,10$ and 15 K at 100, 200, 300, 400 and 550 GPa, respectively.     

The investigation of structural,electronic, elastic and thermodynamic properties of Gd1−xYxAuPb alloys: A first principle study

First principle calculations have been employed to investigate the effects of Y concentration, pressure and temperature on various properties of ${\mathrm{Gd}}_{1?x}{\mathrm{Y}}_x\mathrm{AuPb}$ ($x=0,0.25,0.5,0.75,1$) alloys using density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) is used to perform the calculated results of this paper. Phase stability of ${\mathrm{Gd}}_{1?x}{\mathrm{Y}}_x\mathrm{AuPb}$ alloys is studied using the total energy versus unit cell volume calculations. The equilibrium lattice parameters of these alloys are in good agreement with the available experimental results. The mechanical stability of ${\mathrm{Gd}}_{1?x}{\mathrm{Y}}_x\mathrm{AuPb}$ alloys is proved using elastic constants calculations. Also, the influence of Y concentration on elastic properties of ${\mathrm{Gd}}_{1?x}{\mathrm{Y}}_x\mathrm{AuPb}$ alloys such as Young's modulus, shear modulus, Poisson's ratio and anisotropy factor are investigated and analyzed. By considering both Pugh's ratio and Poisson's ratio, the ductility and brittleness of these alloys are studied. In addition, the total density of states and orbital's hybridizations of different atoms are investigated and discussed. Moreover, the effect of pressure and temperature on some important thermodynamic properties is investigated.     

On the redox reactions between allyl radicals and NOx

NO_x mitigation is a central focus of combustion technologies with increasingly stringent emission regulations. NO_x can also enhance the autoignition of hydrocarbon fuels and can promote soot oxidation. The reaction between allyl radical (C₃H₅) and NO_x plays an important role in the oxidation kinetics of propene. In this work, we measured the absolute rate coefficients for the redox reaction between C₃H₅ and NO_x over the temperature range of 1000–1252 K and pressure range of 1.5–5.0 bar using a shock tube and UV laser absorption technique. We produced C₃H₅ by shock heating of C₃H₅I behind reflected shock waves. Using a Ti:Sapphire laser system with frequency quadrupling, we monitored the kinetics of C₃H₅ at 220 nm. Unlike low-temperature chemistry, the two target reactions, C₃H₅ + NO → products (R1) and C₃H₅ + NO₂ → products (R2), exhibited a strong positive temperature dependence for this radical-radical type reaction. However, these reactions did not show any pressure dependence over the pressure range of 1.5–5.0 bar, indicating that the measured rate coefficients are close to the high-pressure limit. The measured values of the rate coefficients resulted in the following Arrhenius expressions (in unit of cm³/molecule/s):$k_1\left({\mathrm{C}}_3{\mathrm{H}}_5+\text{NO}\right)=1.49\times {10}^{?10}\exp \left(?6083.6\frac{\mathrm{K}}{T}\right)\left(1017?1252K\right)$$k_2\left({\mathrm{C}}_3{\mathrm{H}}_5+\mathrm{N}{\mathrm{O}}_2\right)=1.71\times {10}^{?10}\exp \left(?3675.7\frac{\mathrm{K}}{T}\right)\left(1062?1250K\right)$To our knowledge, these are the first high-temperature measurements of allyl + NO_x reactions. The reported data will be highly useful in understanding the interaction of NO_x with resonantly stabilized radicals as well as the mutual sensitization effect of NO_x on hydrocarbon fuels.     

Ignition by moving hot spheres in H2-O2-N2 environments

A combined experimental and numerical study was carried out to investigate thermal ignition by millimeter size ($d=6$ mm) moving hot spheres in H₂-O₂-N₂ environments over a range of equivalence ratios. The mixtures investigated were diluted with N₂ to keep their laminar flame speed constant and comparable to the sphere fall velocity (2.4 m/s) at time of contact with the reactive mixture. The ignition thresholds (and confidence intervals) were found by applying a logistic regression to the data and were observed to increase from lean ($\Phi =0.39$; T_sphere = 963 K) to rich ($\Phi =1.35$; T_sphere = 1007 K) conditions. Experimental temperature fields of the gas surrounding the hot sphere during an ignition event were, for the first time, extracted using interferometry and compared against simulated fields. Numerical predictions of the ignition thresholds were within 2% of the experimental values and captured the experimentally observed increasing trend between lean and rich conditions. The effect of stoichiometry and dilution on the observed variation in ignition threshold was explained using 0-D constant pressure delay time computations.     

New findings for two new type sine hyperbolic potentials

We propose two new type sine hyperbolic potentials $V(x)=a^2{\sinh }^2?(x)?k{\tanh }^2?(x)$ and $V(x)=c^2{\sinh }^4?(x)?k{\tanh }^2?(x)$. They may become single- or double-well potentials depending on the potential parameters $a,c$ and k. We find that its exact solutions can be written as the confluent Heun functions $H_c(\alpha ,\beta ,\gamma ,\delta ,\eta ;z)$, in which the energy level E is involved inside the parameter η. The properties of the wave functions, which is strongly relevant for the potential parameters $a,c$ and k, are illustrated.     

I–V characteristics and conductance of strained SWCNTs

We present a new procedure to investigate the I–V characteristics and the conductance for strained SWCNTs. These electronic transport properties have been studied theoretically at zero temperature for zig-zag, armchair and chiral SWCNTs under the effect of the uniaxial tension and torsional strain. The analytical expression of the energy spectrum in the tight binding approximation has been used to calculate the induced current and the conductance through Landauer–Büttiker formalism. It is shown that the conductance for unstrained CNTs at initial values of the voltage can take discrete values which are equal to zero and 4 ($e^2/h$) for semiconducting and conducting SWCNTs respectively. The emergence of the kinks in the I–V characteristics is due to the discrete electronic spectrum in the SWCNTs. The location and number of kinks are changeable under the effect of strain process. The conductance in a strained armchair $(5,5)$ CNT decreases to zero under torsional strain, consequently, it will transform the conducting SWCNTs at a threshold value of strain to a semiconducting SWCNT. In contrast, by applying the uniaxial tension on the armchair $(5,5)$ CNT, the conductance does not change absolutely. There is a different behavior can be observed by applying the strain on zig-zag $(10,0)$ CNT, where the conductance decreases rapidly and slightly under the influence of uniaxial tension and torsional strain, respectively. We found that the conductance of chiral $(10,9)$ CNT is not significantly affected by applying the strain under consideration. More interestingly, the band structure of chiral $(10,9)$ CNT under uniaxial tension and torsional strain have been investigated within the tight binding approximation.     

Topological states in the Hofstadter model on a honeycomb lattice

We provide a detailed analysis of a topological structure of a fermion spectrum in the Hofstadter model with different hopping integrals along the $x,y,z$-links ($t_x=t,t_y=t_z=1$), defined on a honeycomb lattice. We have shown that the chiral gapless edge modes are described in the framework of the generalized Kitaev chain formalism, which makes it possible to calculate the Hall conductance of subbands for different filling and an arbitrary magnetic flux ϕ. At half-filling the gap in the center of the fermion spectrum opens for $t>t_c=2^{\varphi }$, a quantum phase transition in the 2D-topological insulator state is realized at $t_c$. The phase state is characterized by zero energy Majorana states localized at the boundaries. Taking into account the on-site Coulomb repulsion U (where $U<<1$), the criterion for the stability of a topological insulator state is calculated at $t<<1$, $t\sim U$. Thus, in the case of $U>4\mathrm{\Delta }$, the topological insulator state, which is determined by chiral gapless edge modes in the gap Δ, is destroyed.     

Study of the q-Gaussian distribution with the scale index and calculating entropy by normalized inner scalogram

In this paper, we discuss a method based on wavelet analysis for the study of the q-index of the Gaussian distribution. We derive q-index from the scale index, $i_{\mathit{scale}}$, using the expression; $q\equiv 1+2i_{\mathit{scale}}$ where $i_{\mathit{scale}}$ is a wavelet based tool for measuring the degree of aperiodicity of a dynamical system in the range of $0\le i_{\mathit{scale}}\le 1$. We show that this expression gives consistent results with the numerical approach of q-Gaussian distribution which determines the degree of non-extensivity of a dynamical system in the range of $1<q<3$. We also suggest a new entropy calculation method based on the normalized inner scalogram for studying the chaotic characteristics of nonlinear dynamical systems.     

Composition law for the Cole-Cole relaxation and ensuing evolution equations

Physically natural assumption says that any relaxation process taking place in the time interval $[t_0,t_2]$, $t_2>t_0\ge 0$ may be represented as a composition of processes taking place during time intervals $[t_0,t_1]$ and $[t_1,t_2]$ where $t_1$ is an arbitrary instant of time such that $t_0\le t_1\le t_2$. For the Debye relaxation such a composition is realized by usual multiplication which claim is not valid any longer for more advanced models of relaxation processes. We investigate the composition law required to be satisfied by the Cole-Cole relaxation and find its explicit form given by an integro-differential relation playing the role of the time evolution equation. The latter leads to differential equations involving fractional derivatives, either of the Caputo or the Riemann-Liouville senses, which are equivalent to the special case of the fractional Fokker-Planck equation satisfied by the Mittag-Leffler function known to describe the Cole-Cole relaxation in the time domain.     

Asymptotic behavior of two-electron expectation values in two-electron excited states

Singly-excited states of the two-electron atom cease being bound when $Z\to 1$ (from above), the outer orbital becoming infinitely diffuse. The asymptotic relations$\underset{Z\to 1}{\lim }?{(Z?1)}^k〈{(1sns)}^{1,3}S\left|r_{12}^k\right|{(1sns)}^{1,3}S〉=〈(n?1)s^{(0)}\left|r^k\right|(n?1)s^{(0)}〉,$ where $k=?1,1,2,3,?$, are demonstrated to hold. Here, $(n?1)s^{(0)}$ is a hydrogenic s orbital with principal quantum number $(n?1)$. New, more nuanced light is shed on the already challenged dogma that the Pauli principle keeps the electrons further apart in the triplet than in the corresponding singlet.