Piezoelectricity of ordered (ScxGa1-xN) alloys from first principles

First-principles calculations are performed to compute the e₃₃ piezoelectric coefficients of GaN, ScN and (Sc_xGa_1-xN) alloys exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest neighbors (i.e., the ground state exhibits a phase that is five-fold coordinated). On the other hand, Sc-deficient (Sc, Ga) N alloys adopt a ground-state that is four-fold coordinated). The magnitude of e₃₃ in the Sc-deficient ideally ordered (Sc_0.25Ga_0.75N) is found to be larger than the magnitude of the corresponding e₃₃ coefficients resulting from the compositional weighted average over the hexagonal (h-ScN) and the wurtzite (w-GaN) parent compounds. On the other hand, the e₃₃ coefficients of the Sc-rich ordered (Sc_0.75Ga_0.25N) is found to be negligibly small. In addition, e₃₃ piezoelectric coefficients in ordered (Sc_0.5Ga_0.5N) exhibit quite large magnitudes, due to the nonpolar to polar transition occurs at Sc composition x = 0.5, and thus can bridge the corresponding coefficients of (Ga, In) N and ferroelectric alloys. The microscopic origins for this huge enhancement in the piezoelectric behavior in Sc-low and Sc-intermediate alloys and the role of each atom are revealed and discussed.     

Relation between Hall-magnetohydrodynamics and the kinetic Alfvén wave

Effects of a finite ion temperature on the Hall magnetohydrodynamics (MHD), which breaks down for a finite ion temperature, are clarified in terms of a rigorous three-field kinetic dispersion relation. The MHD mode equation becomes anisotropic with respect to the ion pressure because of the double adiabaticity in ion dynamics.     

Heat Transport of Electron-Doped Cobaltates

Within the t-J model, the heat transport of electron-doped cobaltates is studied based on the fermionspin theory. It is shown that the temperature-dependent thermal conductivity is characterized by the low-temperature peak located at a finite temperature. The thermal conductivity increases monotonously with increasing temperature at low-temperatures T 〈 0.1 J, and then decreases with increasing temperature for higher temperatures T 〉 0.1 J, in qualitative agreement with experimental result observed from NaxCoO2.     

Anomalous electronic transport in quasicrystals and related complex metallic alloys

We analyse the transport properties in approximants of quasicrystals α-AlMnSi, 1/1-AlCuFe and for the complex metallic phase λ-AlMn. These phases present strong analogies in their local atomic structures and are related to existing quasicrystalline phases. Experimentally, they present unusual transport properties with low conductivities and a mix of metallic-like and insulating-like characteristics. We compute the band structure and the quantum diffusion in the perfect structure without disorder and introduce simple approximations that allow us to treat the effect of disorder. Our results demonstrate that the standard Bloch–Boltzmann theory is not applicable to these intermetallic phases. Indeed their dispersion relations are flat, indicating small band velocities, and corrections to quantum diffusion, which are not taken into account in the semi-classical Bloch–Boltzmann scheme, become dominant. We call this regime the small velocity regime. A simple relaxation time approximation to treat the effect of disorder allows us to reproduce the main experimental facts on conductivity qualitatively and even quantitatively.     

CO_2跨临界压缩式制冷循环理论分析

环保工质CO_2作为制冷剂用于空调领域再次受到广泛关注。文中对CO_2跨临界循环进行了热力学理论分析,分析结果表明:循环系统存在最优高压压力,使得其COP达到最大值;蒸发温度的升高或者冷却压力的降低都能提高COP,但都会降低效率;实际运行系统中,应该尽可能提高蒸发温度或者降低气体冷却器的出口温度。     

Lattice-BGK approach to simulating granular flows

Many continuum theories for granular flow produce an equation of motion for the fluctuating kinetic energy density (granular temperature) that accounts for the energy lost in inelastic collisions. Apart from the presence of an extra dissipative term, this equation is very similar in form to the usual temperature equation in hydrodynamics. It is shown how a lattice-kinetic model based on the Bhatnagar-Gross-Krook (BGK) equation that was previously derived for a miscible two-component fluid may be modified to model the continuum equations for granular flow. This is done by noting that the variable corresponding to the concentration of one species follows an equation that is essentially analogous to the granular temperature equation. A simulation of an unforced granular fluid using the modified model reproduces the phenomenon of clustering instability, namely the spontaneous agglomeration of particles into dense clusters, which occurs generically in all granular flows. The success of the continuum theory in capturing the gross features of this basic phenomenon is discussed. Some shear flow simulations are also presented.     

Nearest-neighbour spacing distributions of the β-Hermite ensemble of random matrices

The evolution with β of the distributions of the spacing ‘s’ between nearest-neighbour levels of unfolded spectra of random matrices from the β-Hermite ensemble (β-HE) is investigated by Monte Carlo simulations. The random matrices from the β-HE are real symmetric and tridiagonal where β, which can take any positive value, is the reciprocal of the temperature in the classical electrostatic interpretation of eigenvalues. The distribution of eigenvalues coincide with those of the three classical Gaussian ensembles for β=1, 2, 4. The use of the β-HE ensemble results in an incomparable speed up and efficiency of numerical simulations of all spectral characteristics of large random matrices. Generalized gamma distributions are shown to be excellent approximations of the nearest-neighbor spacing (NNS) distributions for any β while being still simple. They account both for the level repulsion in ∼s^β when s→0 and for the whole shape of the NNS distributions in the range of ‘s’ which is accessible to experiment or to most numerical simulations. The exact NNS distribution of the GOE (β=1) is in particular significantly better described by a generalized gamma distribution than it is by the Wigner surmise while the best generalized gamma approximation coincides essentially with the Wigner surmise for β>∼2. They describe too the evolution of the level repulsion between that of a Poisson distribution and that of a GOE distribution when β increases from 0 to 1. The distribution of ln (s), related to the electrostatic interaction energy between neighbouring charges, is accordingly well approximated by a generalized Gumbel distribution for any β?0. The distributions of the minimum NN spacing between eigenvalues of matrices from the β-HE, obtained both from as-calculated eigenvalues and from unfolded eigenvalues are Brody distributions which are classically used to characterize the spectral fluctuations of various physical systems.     

Phase transition and optoelectronic properties of MgH2

In this article, structural and electronic properties of MgH₂ have been studied. The aim behind this study was to find out the ground state crystal structure of MgH₂. For the purpose, density functional theory (DFT)-based full-potential linearized augmented plane wave (FP-LAPW) calculations have been performed in three different space groups: P4₂/mnm (α-MgH₂), Pa3 (β-MgH₂) and Pbcn (γ-MgH₂). It has been found that the ground state structure of MgH₂ is α-MgH₂. The present study shows that α-MgH₂ transforms into γ-MgH₂ at a pressure of 0.41 GPa. After further increase in pressure, γ-MgH₂ transforms into β-MgH₂ at a pressure of 3.67 GPa. The obtained results are in good agreement with previously reported experimental data. In all the studied phases, the behavior of MgH₂ is insulating and its optical conductivity is around 6.0 eV. The α-MgH₂ and γ-MgH₂ are anisotropic materials while β-MgH₂ is isotropic in nature.     

处理污泥焦颗粒内部孔结构在燃烧过程中变化

在管式炉反应器中进行了1种污泥定温燃烧试验,进行了5个不同燃烬率样品的液氮静态容量法等温物理吸附试验.发现不同燃烬率的污泥样品孔分布特性相似,其孔系统可能主要是由一端封闭的不透气的孔构成;随着燃烬率的增加,比表面积、平均孔径和孔体积等参数变化不同;样品颗粒内孔表面分形维数随燃烬率的增长呈先降低再升高的趋势.