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 $x=0.10$.     

Multiferroic behaviors of Co-doped Bi4NdTi3FeO15 ceramics

By using a multicalcination procedure, Co-doped Bi₄NdTi₃Fe${}_{1?x}$Co_xO₁₅ ($x=0.1,0.3,0.5\text{ and }0.7$) (Co_x) ceramics were synthesized. The samples showed a single-phase (SP) Aurivillius structure containing four perovskite layers. Plate-like morphology of the grains which is related to the layered perovskite structure of the samples was clearly observed by SEM. The multiferroic properties of the samples at room temperature (RT) were demonstrated by dielectric, ferroelectric and magnetic measurements. With x ranging from 0.1 to 0.7, all the samples show RT multiferroic properties although there is no obvious regularity between the Co content and the multiferroic property. Very interestingly, Co_0.3 sample exhibits the optimum RT magnetic property, which can be attributed to the inclination of occupying the inner octahedra center for doped Co ions and the nearly 1:1 ratio of Fe and Co ions in the inner octahedra. The present work offers new insight into the compositional design of promising lead-free RT multiferroic materials.     

Boron and nitrogen co-doped graphene nanosheets for NO and NO2 gas sensing

Using dispersion-corrected density functional theory calculations, the adsorption behavior of NO and NO₂ molecules is studied over B-doped and BN co-doped graphene sheets (BC_mN_n-Gr; $m,n=0,1,2,3$ and $m+n=3$). To examine practical gas sensing application and selectivity, the adsorption of H₂O, CO and CO₂ molecules is also studied on the BC_mN_n-Gr surfaces. It is found that the preferred adsorption site for the adsorption of these molecules is above the B atom due to accumulation of a local positive charge. Meanwhile, the incorporation of nitrogen atoms in BC_mN_n-Gr makes a substantial increase in the adsorption energies of NO and NO₂, mainly due to the shift in the Fermi energy and electron (donor) concentration states of these surfaces. According to our results, the electronic structure of BC₃-Gr, BC₂N-Gr and BCN₂-Gr is sensitive to NO and NO₂ as evidenced by relatively large variation of the electronic structure as well as charge-transfer values. To address the curvature effect of BC_mN_n-Gr nanosheets on the adsorption and sensing properties of NO and NO₂, the adsorption of these molecules is also investigated over B-doped and BN-codoped ($6,6$) carbon nanotubes. The calculations also indicate that BN co-doped graphene sheets can be used as an efficient and promising gas sensing material for detecting NO and NO₂ molecules in the presence of H₂O, CO and CO₂.     

Observation of field induced anomalous quantum criticality in Ce0.6Y0.4NiGe2 compound

We report the results of our investigation of magnetization and heat capacity on a series of compounds Ce${}_{1?x}$Y_xNiGe₂ ($x=0.1,0.2\text{ and }0.4$) under the influence of external magnetic field. Our studies of the thermodynamic quantity $?\mathrm{d}M/\mathrm{d}T$ on these compounds indicate that magnetic frustration persists in Ce_0.9Y_0.1NiGe₂, as also reported for the parent compound CeNiGe₂. The weak signature of this frustration is also noted in Ce_0.8Y_0.2NiGe₂, whereas, it is suppressed in Ce_0.6Y_0.4NiGe₂. Heat capacity studies on Ce_0.9Y_0.1NiGe₂ and Ce_0.8Y_0.2NiGe₂ indicate the presence of a new magnetic anomaly at high field which indicates that quantum criticality is absent in these compounds. However, for Ce_0.6Y_0.4NiGe₂ such an anomaly is not noted. For this later compound, the magnetic field (H) and temperature (T) dependence of heat capacity and magnetization obey $H/T$ scaling above critical fields. However, the obtained scaling critical parameter (δ) is 1.6, which is away from mean field value of 3. This deviation suggests the presence of unusual fluctuations and anomalous quantum criticality in these compounds. This unusual fluctuation may arise from disorderness induced by Y-substitution.     

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.     

Exploring new insights in BAlN from evolutionary algorithms ab initio computations

BN-AlN alloys are potential candidates to achieve wide band gap material for ultraviolet device applications. By combing density functional theory and evolutionary structure predictions, we systematically explore the thermodynamic, mechanical, dynamical and optical properties of ${\mathrm{B}}_x{\mathrm{Al}}_{1?x}\mathrm{N}$ alloys. Through structure search, three compounds (cubic ($\mathrm{B}{\mathrm{Al}}_3{\mathrm{N}}_4$, and ${\mathrm{B}}_3\mathrm{Al}{\mathrm{N}}_4$, space group P-43m), and tetragonal ($\mathrm{B}\mathrm{Al}{\mathrm{N}}_2$, space group P-42m)) have been predicted. The calculated relative large formation enthalpies suggest that large miscibility gap exists in BAlN alloys. In addition, computed elastic constants and phonon show that these structures are mechanically and dynamically stable. From the state of the art LDA-1/2 we show that the direct band gap of BN-AlN evinces strong deviation from a linear dependence on B composition. We found -in particular- giant direct band gap bowing parameter of $b～11.6$ eV for the entire range of composition, where b parameter is found to be sensitive to composition x. From a detailed analysis of the physical origin of the optical gap bowing b, we found that structural and chemical contributions play the most significant effects behind the huge optical band gap bowing parameter of BAlN alloys.     

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.     

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.     

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.     

Application of a multiple mapping conditioning mixing model to ECN Spray A

The engine combustion network (ECN) Spray A is modelled using the Reynolds-averaged Navier–Stokes-transported probability density function (RANS-TPDF) approach to validate the application of a new multiple mapping conditioning (MMC) mixing model to multiphase reactive flows. The composition TPDF equations are solved using a Lagrangian stochastic approach and the spray is modelled with a discrete particle approach. The model is first validated under non-reacting conditions (at 900 K) using experimental mixture-fraction data. Reactive simulations are then performed for three different ambient temperatures (800, 900, 1100 K) and oxygen concentrations (13, 15, 21%) at an ambient density of 22.8 kg/m³. The MMC mixing model is compared with the interaction by exchange with the mean (IEM) mixing model. The ignition delay predictions are not sensitive to the mixing model and are predicted well by both the mixing models under all the tested ambient conditions. The IEM model overpredicts the flame lift-off length (FLOL) at high temperature and high oxygen conditions with a mixing constant $C_{?}=2$. The MMC model with $C_{?}=2$ and a target correlation coefficient $r_t=0.935$ between the mixture fraction and a reference variable used to condition mixing predicts good FLOL under all the conditions except 800 K. It is demonstrated that the lift-off length is controllable by changing the target correlation coefficient, while C_? and therefore the mixing fields are held fixed. In comparison to the MMC model, the IEM model predicts a higher variance of temperature conditioned on mixture fraction near the flame base owing to its lacking the property of localness. The mixing distance between the notional TPDF particles in the composition space is also higher with the IEM model and it is demonstrated that by changing r_t, different levels of mixing locality can be achieved.     

The single-polarization filter composed of gold-coated photonic crystal fiber

A single-polarization filter comprising a gold-coated photonic crystal fiber based on surface plasmon resonance is designed and investigated. The pattern matching and coupled polarization characteristics analyzed by the full-vector finite element method (FEM) and losses at 1,540 nm are achieved to 1,016.01739 dB/cm (x-pol core mode) and 33.81917 dB/cm (y-pol core mode). The crosstalk (CT) value of the 1,540 nm band is ?853.12653 dB for fiber length $L=1,000\mathrm{\mu }\text{m}$ and the bandwidth is 850 nm. The working wavelength of the filter ranges from 1,280 nm to 1,540 nm by varying the diameter of outer air holes ($d_1$), the diameter of inner air holes ($d_4$), the metal film thickness (t), as well as the liquid refractive index (n).     

Synthesis and microwave dielectric properties of an electronic ceramic Y2WO6 for wireless communications

Y₂WO₆ ceramics were fabricated via a solid-state reaction method and investigated structure stability, densification, microstructure, and dielectric properties at microwave frequency range. Y₂WO₆ crystallized in a monoclinic structure and stabilized to 1500 ^∘C, beyond which the decomposition of Y₆WO₁₂ occurred. Y₂WO₆ ceramic could be sintered into a compact bulk at 1450 ^∘C, which was characterized by a high relative density ∼ 97.6% and a dense microstructure. The favorable dielectric performances were achieved at 1450 ^∘C with a relative permittivity ${\epsilon }_r\sim 11.4$, a quality factor $Q\times f\sim 42,380$ GHz ($f=8.6$ GHz), and a temperature coefficient of resonant frequency ${\tau }_f\sim -49.0$ ppm/^∘C. The MW properties of Y₂WO₆ suggest that it could be useful candidate material for low-loss dielectric resonators.