Electronic structure calculations of Fe-rich ordered and disordered Fe-Al alloys

Tight Binding Linear Muffin-Tin Orbital (TB-LMTO) electronic calculations are presented for the magnetic and structural properties of ordered and disordered FeAl alloys. The total energy, bulk modulus, lattice parameter and magnetic moments of B2, D03 and B32 ordered structures and A2 disordered structure were calculated for different compositions. The different structures are obtained by varying the position of Fe and Al atoms in a BCC superstructure. In this way, we examine the order-disorder transition that takes place in these alloys. Disordered alloys present both larger Fe magnetic moment and lattice parameter than ordered ones. In this work comparison of the calculated quantities with available experimental results is provided and it can be concluded that the results are in quantitative agreement with the experimental trends. Received 7 May 2002 / Received in final form 20 September 2002 Published online 4 February 2003 RID="a" ID="a"e-mail: eaf@we.lc.ehu.es     

Order-disorder transition in the solid phase of a charged hard sphere model

We investigate the solid phases of the restricted primitive model (RPM). Monte Carlo simulations show the existence of an order-disorder transition from a substitutionally disordered face centered cubic lattice (fcc) to a new ordered fcc structure which is proposed as the ground state of the RPM at the close packing density. Our results suggest that the new phase might turn out in a new triple point in the RPM phase diagram involving three solid phases: CsCl, fcc ordered and fcc disordered structures. The order-disorder transition is also studied using the cell theory. The theory shows good agreement with the simulation results and suggests that the transition is weakly first order.     

Tight binding electrons on a disordered square lattice in a magnetic field

A semiclassical WKB treatment of the density of states spectrum of tight-binding electrons moving in a disordered two dimensional lattice in the presence of a transverse magnetic field is presented. The disorder is accounted for in the coherent potential approximation and analytical results are derived. For both ordered and disordered systems the line position of magnetic subbands as well as the cluster lineshape of the density of states agree quite well with exact numerical results.     

Ordered and disordered dynamics in monolayers of rolling particles

We consider the ordered and disordered dynamics for monolayers of rolling self-interacting particles modeling water molecules. The rolling constraint represents a simplified model of a strong, but rapidly decaying bond with the surface. We show the existence and nonlinear stability of ordered lattice states, as well as disturbance propagation through and chaotic vibrations of these states. We study the dynamics of disordered gas states and show that there is a surprising and universal linear connection between distributions of angular and linear velocity, allowing definition of temperature.     

Hydrodynamic crystals: collective dynamics of regular arrays of spherical particles in a parallel-wall channel

Simulations of over 10;{3} hydrodynamically coupled solid spheres are performed to investigate collective motion of linear trains and regular square arrays of particles suspended in a fluid bounded by two parallel walls. Our novel accelerated Stokesian-dynamics algorithm relies on simplifications associated with the Hele-Shaw asymptotic far-field form of the flow scattered by the particles. The simulations reveal propagation of particle-displacement waves, deformation, and rearrangements of a particle lattice, propagation of dislocation defects in ordered arrays, and long-lasting coexistence of ordered and disordered regions.     

Lattice Boltzmann Simulation for Complex Flow in a Solar Wall

In this letter,we present a lattice Boltzmann simulation for complex flow in a solar wall system which includes porous media flow and heat transfer,specifically for solar energy utilization through an unglazed transpired solar air collector(UTC).Besides the lattice Boltzmann equation(LBE) for time evolution of particle distribution function for fluid field,we introduce an analogy,LBE for time evolution of distribution function for temperature.Both temperature fields of fluid(air) and solid(porous media) are modeled.We study the effects of fan velocity,solar radiation intensity,porosity,etc.on the thermal performance of the UTC.In general,our simulation results are in good agreement with what in literature.With the current system setting,both fan velocity and solar radiation intensity have significant effect on the thermal performance of the UTC.However,it is shown that the porosity has negligible effect on the heat collector indicating the current system setting might not be realistic.Further examinations of thermal performance in different UTC systems are ongoing.The results are expected to present in near future.     

Diffusion in disordered media

Diffusion in disordered systems does not follow the classical laws which describe transport in ordered crystalline media, and this leads to many anomalous physical properties. Since the application of percolation theory, the main advances in the understanding of these processes have come from fractal theory. Scaling theories and numerical simulations are important tools to describe diffusion processes (random walks: the 'ant in the labyrinth') on percolation systems and fractals. Different types of disordered systems exhibiting anomalous diffusion are presented (the incipient infinite percolation cluster, diffusion-limited aggregation clusters, lattice animals, and random combs), and scaling theories as well as numerical simulations of greater sophistication are described. Also, diffusion in the presence of singular distributions of transition rates is discussed and related to anomalous diffusion on disordered structures.     

对声波和弹性波传播模拟的Hamilton系统方法

建立了离散化网格上的准粒子体系，引入此体系的Hamilton系统描述，用来模拟声波和弹性波的传播.介绍了准粒子间相互作用的九点模型并给出互作用系数.证明了Hamilton系统方法 和声波、弹性波方程的关系，并给出两个方法中所使用物理量的关系.使用辛算法对给定的 介质模型进行数值模拟. 关键词： Hamilton系统方法 九点互作用模型 声波方程 弹性波方程 辛算法     

Lattice gas simulations of osmosis

An analysis of the phenomenon of osmosis within the lattice gas model is presented. The model considered is a two-species version of the Frisch-Hasslacher-Pomeau model with rest particles and a semipermeable membrane which is implemented as a boundary that blocks one species, but lets the other pass freely. In this way the equilibrium between a pure and a mixed subsystem can be studied. Analytic expressions for both the pressure difference and the fluctuations of this quantity are obtained from the entropy function for the lattice gas, and we find that these results are in good agreement with those obtained from simulation. The osmotic flow across the membrane is also studied. We characterize the concentration boundary layer, and an analytic expression for the osmotic permeability as a function of porosity is compared with results from simulations.     

Statistical mechanics of cation ordering and lattice dynamics of PbZr<Subscript>x</Subscript>Ti<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>O<Subscript>3</Subscript> solid solutions

An effective Hamiltonian for Zr-Ti cation ordering in PbZr_xTi_1?xO₃ solid solutions is written out. To determine the parameters of the effective Hamiltonian, a nonempirical calculation is performed within an ionic-crystal model taking into account the deformation and dipole and quadrupole polarizabilities of ions. The thermodynamic properties of cation ordering are studied using the Monte Carlo method. The calculated phase transition temperatures (180 and 250 K for the concentrations x=1/3 and 1/2, respectively) are much lower than the melting temperature of the compound under study. At such temperatures, the ordering kinetics is frozen and, in reality, the phase transition to the ordered phase does not occur, in agreement with experimental observations. Within the same ionic-crystal model, we calculated the high-frequency permittivity, Born dynamic charges, and the lattice vibration spectrum for a completely disordered phase and certain ordered phases. It is shown that soft vibration modes, including ferroelectric ones, exist in the lattice vibration spectrum of both the completely disordered and the ordered phases.     

Diffusion in disordered media

Diffusion in disordered systems does not follow the classical laws which describe transport in ordered crystalline media, and this leads to many anomalous physical properties. Since the application of percolation theory, the main advances in the understanding of these processes have come from fractal theory. Scaling theories and numerical simulations are important tools to describe diffusion processes (random walks: the ‘ant in the labyrinth’) on percolation systems and fractals. Different types of disordered systems exhibiting anomalous diffusion are presented (the incipient infinite percolation cluster, diffusion-limited aggregation clusters, lattice animals, and random combs), and scaling theories as well as numerical simulations of greater sophistication are described. Also, diffusion in the presence of singular distributions of transition rates is discussed and related to anomalous diffusion on disordered structures.     

A self-consistent model calculation of the electronic structure of ordered,disordered and hydrogenated Pd3Fe

We study, within the Bethe lattice approximation, the electronic structure of the ordered, disordered and hydrogenated intermetallic Pd₃Fe. We employ a simple one-orbital per site model hamiltonian, which includes a Hubbard-like Coulomb interaction term. This is treated in the Hartree-Fock approximation. We present results for the number of electrons, magnetic moments, and density of states at the Fermi level. Good agreement with available experimental data is obtained.     

气体动理学格式模拟多孔介质流动的可行性

将气体动理学格式（GKS）拓展到模拟多孔介质内的低速渗流,并检验在孔隙尺度上模拟不可压缩低速流动的可行性与有效性.结果表明：GKS具有二阶空间精度,能够较精确地计算多孔介质的渗透率;相比于单松弛格子玻尔兹曼方法,GKS能够精确实现壁面无滑移边界条件,从而正确反映渗透率与黏性无关的特性;对于Berea砂岩切片结构中的复杂流动,模拟结果与实验吻合较好,能较精确地计算渗透率.给出GKS模拟达西渗流的马赫数选取准则,为研究多孔介质流动提供新的工具.     

Mesoscopic disorder in double-well optical lattices

Double-well optical lattices are considered, each cite of which is formed by a double-well potential. The lattice is assumed to be in an insulating state and order and disorder are defined with respect to the displacement of atoms inside the double-well potential. It is shown that in such lattices, in addition to purely ordered and disordered states, there, can exist an intermediate mixed state, where, inside a generally ordered lattice, there appear disordered regions of mesoscopic size.     

Directional radiation pattern in structural-acoustic coupled system

In this paper we demonstrate the possibility of designing a radiator using structural-acoustic interaction by predicting the pressure distribution and radiation pattern of a structural-acoustic coupling system that is composed by a wall and two spaces. If a wall separates spaces, then the wall's role in transporting the acoustic characteristics of the spaces is important. The spaces can be categorized as bounded finite space and unbounded infinite space. The wall considered in this study composes two plates and an opening, and the wall separates one space that is highly reverberant and the other that is unbounded without any reflection. This rather hypothetical circumstance is selected to study the general coupling problem between the finite and infinite acoustic domains. We developed an equation that predicts the energy distribution and energy flow in the two spaces separated by a wall, and its computational examples are presented. Three typical radiation patterns that include steered, focused, and omnidirected are presented. A designed radiation pattern is also presented by using the optimal design algorithm.     

Total and surface density of states on the Bethe lattice

A novel approach for calculating the density of surface states in a disordered system is presented. It is shown that the node counting method for calculating the energy spectrum of a system holds for the Bethe lattice. An exact method for calculating the total density of states of a disordered Bethe system terminating on a closed surface, as well as the contribution of the bulk and surface states to it is then developed and applied to the cases of Lorentzian and Gaussian randomness. The results are discussed in connection to relevant material from the literature.     

On hydraulic permeability of random packs of monodisperse spheres: Direct flow simulations versus correlations

Hydraulic permeability is studied in porous media consisting of randomly distributed monodisperse spheres by means of computational fluid dynamics (CFD) simulations. The packing of spheres is generated by inserting a certain number of nonoverlapping spherical particles inside a cubic box at both low and high packing fractions using proper algorithms. Fluid flow simulations are performed within the interparticulate porous space by solving Navier-Stokes equations in a low-Reynolds laminar flow regime. The hydraulic permeability is calculated from the Darcy equation once the mean values of velocity and pressure gradient are calculated across the particle packing. The simulation results for the pressure drop across the packing are verified by the Ergun equation for the lower range of porosities (<0.75), and the Stokes equation for higher porosities (∼1). Using the results of simulations, the effects of porosity and particle diameters on the hydraulic permeability are investigated. Simulations precisely specified the range of applicability of empirical or semi-empirical correlations for hydraulic permeability, namely the Carman-Kozeny, Rumpf-Gupte, and Howells-Hinch formulas. The number of spheres in the model is gradually decreased from 2000 to 20 to discover the finite-size effect of pores on the hydraulic permeability of spherical packing, which has not been clearly addressed in the literature. In addition, the scale dependence of hydraulic permeability is studied via simulations of the packing of spheres shrunk to lower scales. The results of this work not only reveal the validity range of the aforementioned correlations, but also show the finite-size effect of pores and the scale-independence of direct CFD simulations for hydraulic permeability.     

Entropy,limit theorems,and variational principles for disordered lattice systems

We study infinite volume limits and Gibbs states of disordered lattice systems with bounded and continuous potentials. Our main tools are a generalization of relative entropy for random reference measures and a large deviation theory for nonstationary independent processes. We find that many familiar results of invariant potentials, such as large deviation theorems, variational principles, and equivalence of ensembles, continue to hold for disordered models, with suitably modified statements.     

Optical theorem detectors for active scatterers

We develop a new theory of the optical theorem for scalar fields in nonhomogeneous media which can be bounded or unbounded. It applies to arbitrary lossless backgrounds and quite general probing fields. The derived formulation holds for arbitrary passive scatterers, which can be dissipative, as well as for the more general class of active scatterers which are composed of a (passive) scatterer component and an active, radiating (antenna) component. The generalization of the optical theorem to active scatterers is relevant to many applications such as surveillance of active targets including certain cloaks and invisible scatterers and wireless communications. The derived theoretical framework includes the familiar real power optical theorem describing power extinction due to both dissipation and scattering as well as a novel reactive optical theorem related to the reactive power changes. The developed approach naturally leads to three optical theorem indicators or statistics which can be used to detect changes or targets in unknown complex media. The paper includes numerical simulation results that illustrate the application of the derived optical theorem results to change detection in complex and random media.