Investigation of the free volume and ionic conducting mechanism of poly（ethylene oxide）-LiClO_4 polymeric electrolyte by positron annihilating lifetime spectroscopy

The positron annihilation lifetime and ionic conductivity are each measured as a function of organophilic rectorite（OREC） content and temperature in a range from 160 K to 300 K.According to the variation of ortho-positronium（o-Ps） lifetime with temperature,the glassy transition temperature is determined.The continuous maximum entropy lifetime（MELT） analysis clearly shows that the OREC and temperature have important effects on o-Ps lifetime and free volume distribution.The experimental results show that the temperature dependence of ionic conductivity obeys the Vogel-Tammann-Fulcher（VTF） and Williams-Landel-Ferry（WLF） equations,implying a free-volume transport mechanism.A linear least-squares procedure is used to evaluate the apparent activation energy related to the ionic transport in the VTF equation and several important parameters in the WLF equation.It is worthwhile to notice that a direct linear relationship between the ionic conductivity and free volume fraction is established using the WLF equation based on the free volume theory for nanocomposite electrolyte,which indicates that the segmental chain migration and ionic migration and diffusion could be explained by the free volume theory.     

Theoretical study on lifetime of thermal-fixed volume holographic phase grating in photorefractive crystals

<正>We review the dark decay of the electronic holographic phase grating before thermal fixing,and deduce the general analytic expression of the lifetime of thermal-fixed ionic holograms in the photorefractive crystal,by means of analogizing.Because the ions are optically inactive,the lifetime of thermal-fixed ionic holograms is only closely relate to the ionic decay rate which is determined by the conductivity of ionic species at a given temperature.We theoretically analyze and numerically simulate the influences on the lifetime of ionic grating from the crucial factors in the experiment and application.The results reveal that low temperature,low ion-concentration,and large grating spacing are advantages for extending the life of the thermal-fixed volume holographic phase grating in photorefractive crystal.     

A Two-Flux Radiation Model for Helical Instability of Arcs

A two-flux radiation model of the helical instability of arcs in axial magnetic field is presented. The temperature (and electrical conductivity) is approximated in a more realistic way (parabolic instead of flat profile) and a simplified term of radiation losses is included in the energy equation. The magnetohydrodynamic equations in an electrostatic approximation serve as the starting point of the theorv. Using a linear time-dependent perturbation theory, the corresponding equations and an explicit analytic expression that corresponds to the term of radiation losses are derived in the presence of the radiation transfer energy, from which the marginal Maecker number and the growth rate of the helical instability can be given. It is found that, in comparison with the results without radiation, the arc stable area is reduced.     

Different effects of grain boundary scattering on chargeand heat transport in polycrystalline platinum and goldnanofilms

The in-plane electrical and thermal conductivities of several polycrystalline platinum and gold nanofilms with different thicknesses are measured in a temperature range between the boiling point of liquid nitrogen (77K) and room temperature by using the direct current heating method. The result shows that both the electrical and thermal conductivities of the nanofilms reduce greatly compared with their corresponding bulk values. However, the electrical conductivity drop is considerably greater than the thermal conductivity drop, which indicates that the influence of the internal grain boundary on heat transport is different from that of charge transport, hence leading to the violation of the Wiedemann--Franz law. We build an electron relaxation model based on Matthiessen's rule to analyse the thermal conductivity and employ the Mayadas & Shatzkes theory to analyse the electrical conductivity. Moreover, a modified Wiedemann--Franz law is provided in this paper, the obtained results from which are in good agreement with the experimental data.     

Theoretical investigation of the thermoelectric transport properties of BaSi2

The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi 2 . With the constant relaxation time and rigid band approximation,the electrical conductivity,Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory,further evaluated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi 2 is predicted to be quite high at room temperature,implying that optimal doping may be an effective way to improve thermoelectric properties.     

Predictions of pressure-induced structural transition,mechanical and thermodynamic properties of α-and β-Si₃N₄ ceramics:ab initio and quasi-harmonic Debye modeling

The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α→β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α→β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.     

Thermal conductivity characterization of ultra-thin silicon film using the ultra-fast transient hot strip method

Thermal conductivity is an important material parameter of silicon when studying the performance and reliability of devices or for guiding circuit design when considering heat dissipation, especially when the self-heating effect becomes prominent in ultra-scaled MOSFETs.The cross-plane thermal conductivity of a thin silicon film is lacking due to the difficulty in sensing high thermal conductivity in the vertical direction.In this paper, a feasible method that utilizes an ultra-fast electrical pulse within 20 μs combined with the hot strip technique is adopted.To the best of our knowledge, this is the first work that shows how to extract the cross-plane thermal conductivity of sub-50 nm(30 nm, 17 nm, and 10 nm)silicon films on buried oxide.The ratio of the extracted cross-plane thermal conductivity of the silicon films over the bulk value is only about 6.9%, 4.3%, and 3.8% at 300 K, respectively.As the thickness of the films is smaller than the phonon mean free path, the classical heat transport theory fails to predict the heat dissipation in nanoscale transistors.Thus, in this study, a ballistic model, derived from the heat transport equation based on extended-irreversible-hydrodynamics(EIT), is used for further investigation, and the simulation results exhibit good consistence with the experimental data.The extracted effective thermal data could provide a good reference for precise device simulations and thermoelectric applications.     

First-principles study of lattice dynamics and thermodynamics ofosmium under pressure

We have performed the first-principles linear response calculations of the lattice dynamics, thermal equation of state and thermodynamical properties of hcp Os metal by using the plane-wave pseudopotential method. The thermodynamical properties are deduced from the calculated Helmholtz free energy by taking into account the electronic contribution and lattice vibrational contribution. The phonon frequencies at Gamma point are consistent with experimental values and the dispersion curves at various pressures have been determined. The calculated volume, bulk modulus and their pressure derivatives as a function of temperature are in excellent agreement with the experimental results. The calculated specific heat indicates that the electronic contribution is important not only at very low temperatures but also at high temperatures due to the electronic thermal excitation. The calculated Debye temperature at a very low temperature is in good agreement with experimental values and drops to a constant until 100~K.     

Validation of the Wiedemann–Franz law in a granular s-wave superconductor in the nanometer scale

The present study tries to evaluate the validity of the Wiedemann–Franz law in a granular s-wave superconductor in the presence of concentrated impurities. By using Green's function method and the Kubo formula technique, three distinct contributions of the Aslamazov–Larkin, the Maki–Thompson and, the density of states are calculated for both the electrical conductivity and the thermal conductivity in a granular s-wave superconductor. It is demonstrated that these different contributions to the fluctuation conductivity depend differently on the tunneling because of their different natures. This study examines the transport in a granular superconductor system in three dimensions in the limit of large tunneling conductance,which makes it possible to ignore all localization effects and the Coulomb interaction. We find that the tunneling is efficient near the critical temperature and that there is a crossover to the characteristic behavior of a homogeneous system.When it is far from the critical temperature, the tunneling is not effective and the system behaves as an ensemble of real zero-dimensional grains. The results show that the Wiedemann–Franz law is violated in both temperature regions.     

Theory of sound field in a room—re-examination

The theory of steady-state sound field in a room is re-examined. It is shown that the normal-mode solution of the wave equation is not the exact solution, and the derivation is incorrect... The exact solution of the wave equation in a reflective room should contain both the free space solution (direct sound field) and the standing wave solution (reverberant sound field), the latter is formed by all the reflected waves to a group of allowed wave types (the normal modes of vibration ).     

Physical meaning of conductivity spectra for ZnO ceramics

With the help of broadband dielectric spectroscopy in a wide temperature and frequency range, the conductivity spectra of ZnO polycrystalline ceramics are measured and the direct-current-like (DC-like) conductivity and relaxation polarization conductivity are observed successively along the frequency axis. According to the classical Debye theory and Cole-Cole equation, the physical meanings of the two conductivities are discussed. It is found that the DC-like conductivity corresponds to electron transportation over the Schottky barrier at the grainboundary. The relaxation polarization conductivity corresponds to electronic trap relaxation of intrinsic point defects (zinc interstitial and oxygen vacancy). When in the high frequency region, the relaxation conductivity obeys the universal law with the index n equal to the index α in the Cole-Cole equation as an indictor of disorder degree.     

Compression Behaviour and Equation of State of Zr44.4Nb7Cu13.5Ni10.9Be24.3 Bulk Metallic Glass up to 39 GPa

The compression of Zr44.4Nb7Cu13.5Ni10.8Be24.3 bulk metallic glass (BMG) is investigated at room temperature up to 39 GPa using in situ high-pressure energy dispersive x-ray diffraction with a synchrotron radiation source. The equation of state of the BMG is obtained by the calculation of the radial distribution function. Pressureinduced structural relaxation is exhibited. It is found that below about 6 GPa, the existence of excess free volume contributes to the rapid structural relaxation, which gives rise to rapid volumetric change, and the structural relaxation results in structural stiffness under higher pressure.     

An improvement of the lattice theory of dislocation for a two-dimensional triangular crystal

The structure of dislocation in a two-dimensional triangular crystal has been studied theoretically on the basis of atomic interaction and lattice statics. The theory presented in this paper is an improvement to that published previously.Within a reasonable interaction approximation, a new dislocation equation is obtained, which remedies a fault existing in the lattice theory of dislocation. A better simplification of non-diagonal terms of the kernel is given. The solution of the new dislocation equation asymptotically becomes the same as that obtained in the elastic theory, and agrees with experimental data. It is found that the solution is formally identical with that proposed phenomenologically by Foreman et al, where the parameter can be chosen freely, but cannot uniquely determined from theory. Indeed, if the parameter in the expression of the solution is selected suitably, the expression can be well applied to describe the fine structure of the dislocation.     

Effect of pressure on electronic and thermoelectric properties of magnesium silicide: A density functional theory study

We study the effect of pressure on electronic and thermoelectric properties of Mg_2Si using the density functional theory and Boltzmann transport equations. The variation of lattice constant, band gap, bulk modulus with pressure is also analyzed. Further, the thermoelectric properties(Seebeck coefficient, electrical conductivity, electronic thermal conductivity) have been studied as a function of temperature and pressure up to 1200 K. The results show that Mg_2Si is an n-type semiconductor with a band gap of 0.21 eV. The negative value of the Seebeck coefficient at all pressures indicates that the conduction is due to electrons. With the increase in pressure, the Seebeck coefficient decreases and electrical conductivity increases. It is also seen that, there is practically no effect of pressure on the electronic contribution of thermal conductivity.The paper describes the calculation of the lattice thermal conductivity and figure of merit of Mg_2Si at zero pressure. The maximum value of figure of merit is attained 1.83 × 10~(-3) at 1000 K. The obtained results are in good agreement with the available experimental and theoretical results.     

Anomalous Hall effect of heavy holes in III-V semiconductor quantum wells

The anomalous Hall effect of heavy holes in semiconductor quantum wells is studied in the intrinsic transport regime, where the Berry curvature governs the Hall current properties. Based on the first--order perturbation of wave function the expression of the Hall conductivity the same as that from the semiclassical equation of motion of the Bloch particles is derived. The dependence of Hall conductivity on the system parameters is shown. The amplitude of Hall conductivity is found to be balanced by a competition between the Zeeman splitting and the spin--orbit splitting.     

Entropy of higher-dimensional charged Gauss–Bonnet black hole in de Sitter space

The fundamental equation of the thermodynamic system gives the relation between the internal energy, entropy and volume of two adjacent equilibrium states. Taking a higher-dimensional charged Gauss–Bonnet black hole in de Sitter space as a thermodynamic system, the state parameters have to meet the fundamental equation of thermodynamics. We introduce the effective thermodynamic quantities to describe the black hole in de Sitter space. Considering that in the lukewarm case the temperature of the black hole horizon is equal to that of the cosmological horizon, we conjecture that the effective temperature has the same value. In this way, we can obtain the entropy formula of spacetime by solving the differential equation. We find that the total entropy contains an extra term besides the sum of the entropies of the two horizons. The corrected term of the entropy is a function of the ratio of the black hole horizon radius to the cosmological horizon radius, and is independent of the charge of the spacetime.     

Influence of anisotropy on the electrical conductivity and diffusion coefficient of dry K-feldspar: Implications of the mechanism of conduction

The electrical conductivities of single-crystal K-feldspar along three different crystallographic directions are investigated by the Solartron-1260 Impedance/Gain-phase analyzer at 873 K–1223 K and 1.0 GPa–3.0 GPa in a frequency range of 10-1 Hz–106 Hz. The measured electrical conductivity along the ⊥ [001] axis direction decreases with increasing pressure, and the activation energy and activation volume of charge carriers are determined to be 1.04 ± 0.06 e V and 2.51 ± 0.19 cm~3/mole, respectively. The electrical conductivity of K-feldspar is highly anisotropic, and its value along the⊥ [001] axis is approximately three times higher than that along the ⊥ [100] axis. At 2.0 GPa, the diffusion coefficient of ionic potassium is obtained from the electrical conductivity data using the Nernst–Einstein equation. The measured electrical conductivity and calculated diffusion coefficient of potassium suggest that the main conduction mechanism is of ionic conduction, therefore the dominant charge carrier is transferred between normal lattice potassium positions and adjacent interstitial sites along the thermally activated electric field.     

Temperature-Dependent Dynamic Properties of LixMn2O4 in Monte Carlo Simulations

Monte Carlo (MC) simulations are used to simulate the voltage profile and the ionic conductivity s of Li ions in LixMn2O4 and its dependence on the lithium concentration x. The open circuit potential shows clearly the two plateaus in the charge/discharge curve, which agrees well with the experimental results. The two plateaus become more and more steep when the temperature is increased. The simulated ionic conductivity shows an M-shaped curve in the plot of ionic conductivity cr versus x when the simulation temperature is low. Interestingly,the minimum valley, which lies at the middle single-phase area near x=0.5, disappears gradually when the temperature increases to 453K.     

Computer Simulation Study of Thermal Conduction in 1D Chains of Anharmonic Oscillators

In this work thermal conduction in one-dimensional(1D) chains of anharmonic oscillators are studied using computer simulation.The temperature profile,heat flux and thermal conductivity are investigated for chain length N = 100,200,400,800 and 1600.In the computer simulation anharmonicity is introduced due to Fermi-Pasta-Ulam-β(FPU-β) model.For substrate interaction,an onsite potential due to Frenkel-Kontorova(FK) model has been used.Numerical simulations demonstrate that temperature gradient scales behave as N-1 linearly with the relation J = 0.1765/N.For the thermal conductivity K,KN to N obey the linear relation of the type KN = 0.8805N.It is shown that thermal transport is dependent on phonon-phonon interaction as well as phonon-lattice interaction.The thermal conductivity increases linearly with increase inanharmonicity and predicts relation κ = 0.133 + 0.804β.It is also concluded that for higher value of the strength of the onsite potential system tends to a thermal insulator.     

A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O（111） surface

The adsorptions of CO and O2 molecules individually on the stoichiometric Cu-terminated Cu2O(111) surface are investigated by first-principles calculations on the basis of the density functional theory.The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of -1.69 eV,whereas the O2 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cu1 site,and has an adsorption energy of -1.97 eV.From the analysis of density of states,it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate.The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption,and overlaps substantially with bands of the adsorbed CO molecule.There is a broadening of the 2π orbital of the O2 molecule because of its overlapping with the Cu 3d orbital,indicating that strong 3d-2π interactions are involved in the chemisorption of the O2 molecule on the surface.