Theoretical investigation of LaC2 and LaC2+ clusters

LaC2 (with doublet and quartet states) and LaC2+ (with singlet and triplet states) cluster have been studied by using the B3LYP (Becke three-parameter/Lee-Yang-Parr) density functional method and the HF (Hartree-Fock) method with LANLIDZ basis set. For each cluster, four possible isomers in C-2v, C-s, C-proportional to v and D-proportional to h symmetries have been investigated. The results indicate that structures in C-s symmetry are local minima in all cases and, in most cases (particularly for high spin states), our initial guess in C-s symmetry converges to structures in C-2v symmetry. For the isomers in C-2v, C-proportional to v and D-proportional to h symmetries, local minima were found to be dependent on the method and spin state. The two clusters may also exist as linear chains. The ordering of the binding energies for the isomers in all spin states is C-s similar to C-2v < C-proportional to v < D-proportional to h. The ionization potential of LaC2 is reported as well. (C) 1998 Elsevier Science B.V.

Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory

LaC3n+ (n = 0, 1, 2) clusters have been studied using B3LYP (Becke 3-parameter-Lee-Yang-Parr) density functional method. The basis set is Dunning/ Huzinaga valence double zeta for carbon and [2s2p2d] for lanthanum, denoted LANL1DZ. Four isomers are presented for each cluster; two of them are edge binding isomers with C-2 upsilon symmetry, the other two are Linear chains with C-infinity upsilon symmetry. Meanwhile, two spin states for each isomer, that is, singlet and triplet for LaC3+, doublet and quartet for LaC3 and LaC32+, respectively, are also considered. Geometries, vibrational frequencies, infrared intensities, and other quantities are reported and discussed. The results indicate that at some spin states; the C-2 upsilon symmetry isomers are the dominant structures, while for the other spin states, linear isomers are energetically favored. (C) 1998 John Wiley & Sons, Inc.

Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface

In this paper, the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface were investigated by using cluster (Gaussian 03) and periodic (DMol(3)) ab initio calculations. Si(111) surface was described with cluster models (Si14H17 and Si22H21) and a four-silicon layer slab with periodic boundary conditions. The effect of basis set superposition error (BSSE) was taken into account by applying the counterpoise correction. The calculated results indicated that the binding energies between hydrated Ag+ cations and clean Si(111) surface are large, suggesting a strong interaction between hydrated Ag+ cations and the semiconductor surface. With the increase of number, water molecules form hydrogen bond network with one another and only one water molecule binds directly to the Ag+ cation. The Ag+ cation in aqueous solution will safely attach to the clean Si(111) surface.

Theoretical study on adsorption of Na+ and Na+(H2O)(n) (n=1-6) on a clean Si(111) surface

To model the adsorption of Na+ in aqueous solution on the semiconductor surface, the interactions of Na+ and Na+(H2O)(n) (n = 1-6) with a clean Si(111) surface were investigated by using hybrid density functional theory (B3LYP) and Moller-Plesset second-order perturbation (MP2) methods. The Si(111) surface was described with Si8H12, Si16H20, and Si22H21 Cluster models. The effect of the basis set superposition error (BSSE) was taken into account by applying the counterpoise (CP) correction. The calculated results indicated that the interactions between the Na+ cation and the dangling bonds of the Si(111) surface are primarily electrostatic with partial orbital interactions. The magnitude of the binding energies depends weakly on the adsorption sites and the size of the clusters. When water molecules are present, the interaction between the Nal and Si(I 11) surfaces weakens and the binding energy has the tendency to saturate. On a Si22H21 cluster described surface, the optimized Na+-surface distance for Na+(H2O)(5) adsorbed at on-top site is 4.16 angstrom and the CP-corrected binding energy (MP2) is -35.4 kJ/mol, implying a weakly adsorption of hydrated Na+ cation on clean Si(111) surface.

an efficient method to generate feasible paths for basis path testing

Basis path testing is a very powerful structural testing criterion. The number of test paths equals to the cyclomatic complexity of program defined by McCabe. Traditional test generation methods select the paths either without consideration of the constraints of variables or interactively. In this note, an efficient method is presented to generate a set of feasible basis paths. The experiments show that this method can generate feasible basis paths for real-world C programs automatically in acceptable time.

LEVEL SET输运方程的求解方法及其对气-液两相流运动界面数值模拟的影响

用数值模拟方法来研究气-液两相流动与传热现象是当今多相流领域的一个热门课题.由于两相流固有的复杂性,气-液两相流界面迁移现象的数值模拟一直是两相流研究中的一大难点.本文介绍了捕捉气-液两相流相界面运动的水平集方法(Level Set)及其研究进展,介绍了求解Level Set输运方程的3种方法,即一般差分格式、Superbee-TVD格式和Runge-Kutta法-5阶WENO组合格式.结合主流场的求解,分别用这3种方法对4种典型相界面在5种流场中的迁移特性进行了模拟计算,并对计算结果进行了比较和分析.结果表明,Runge-Kutta法-5阶WENO组合格式求解Level Set输运方程的效果最好,在以后的计算中将主要采用这种组合格式来进行气-液相界面输运方程的求解.

Abel Inversion of Axially-Symmetric Shock Wave Flows

Finite-fringe interferograms produced for axisymmetric shock wave flows are analyzed by Fourier transform fringe analysis and an Abel inversion method to produce density field data for the validation of numerical models. For the Abel inversion process, we use basis functions to model phase data from axially-symmetric shock wave structure. Steady and unsteady flow problems are studied, and compared with numerical simulations. Good agreement between theoretical and experimental results is obtained when one set of basis functions is used during the inversion process, but the shock front is smeared when another is used. This is because each function in the second set of basis functions is infinitely differentiable, making them poorly-suited to the modelling of a step function as is required in the representation of a shock wave.

Numerical simulation of rock failure and earthquake process on mesoscopic scale

On the basis of the lattice model of MORA and PLACE, Discrete Element Method, and Molecular Dynamics approach, another kind of numerical model is developed. The model consists of a 2-D set of particles linked by three kinds of interactions and arranged into triangular lattice. After the fracture criterion and rules of changes between linking states are given, the particle positions, velocities and accelerations at every time step are calculated using a finite-difference scheme, and the configuration of particles can be gained step by step. Using this model, realistic fracture simulations of brittle solid (especially under pressure) and simulation of earthquake dynamics are made.

Analysis of two-dimensional finite solids with microcracks

A general method is presented for solving the plane elasticity problem of finite plates with multiple microcracks. The method directly accounts for the interactions between different microcracks and the effect of outer boundary of a finite plate. Analysis is based on a superposition scheme and series expansions of the complex potentials. By using the traction-free conditions on each crack surface and resultant forces relations along outer boundary, a set of governing equations is formulated. The governing equations are solved numerically on the basis of a boundary collocation procedure. The effective Young's moduli for randomly oriented cracks and parallel cracks are evaluated for rectangular plates with microcracks. The numerical results are compared with those from various micromechanics models and experimental data. These results show that the present method provides a direct and efficient approach to deal with finite solids containing multiple microcracks.

Energy principle of ferroelectric ceramics and single domain mechanical model

Many physical experiments have shown that the domain switching in a ferroelectric material is a complicated evolution process of the domain wall with the variation of stress and electric field. According to this mechanism, the volume fraction of the domain switching is introduced in the constitutive law of ferroelectric ceramic and used to study the nonlinear constitutive behavior of ferroelectric body in this paper. The principle of stationary total energy is put forward in which the basic unknown quantities are the displacement u (i) , electric displacement D (i) and volume fraction rho (I) of the domain switching for the variant I. Mechanical field equation and a new domain switching criterion are obtained from the principle of stationary total energy. The domain switching criterion proposed in this paper is an expansion and development of the energy criterion. On the basis of the domain switching criterion, a set of linear algebraic equations for the volume fraction rho (I) of domain switching is obtained, in which the coefficients of the linear algebraic equations only contain the unknown strain and electric fields. Then a single domain mechanical model is proposed in this paper. The poled ferroelectric specimen is considered as a transversely isotropic single domain. By using the partial experimental results, the hardening relation between the driving force of domain switching and the volume fraction of domain switching can be calibrated. Then the electromechanical response can be calculated on the basis of the calibrated hardening relation. The results involve the electric butterfly shaped curves of axial strain versus axial electric field, the hysteresis loops of electric displacement versus electric filed and the evolution process of the domain switching in the ferroelectric specimens under uniaxial coupled stress and electric field loading. The present theoretic prediction agrees reasonably with the experimental results given by Lynch.

The strange attractor of a kind of 2-dimensional map and dynamical properties on it

On the basis of previous works, the strange attractor in real physical systems is discussed. Louwerier attractor is used as an example to illustrate the geometric structure and dynamical properties of strange attractor. Then the strange attractor of a kind of two-dimensional map is analysed. Based on some conditions, it is proved that the closure of the unstable manifolds of hyberbolic fixed point of map is a strange attractor in real physical systems.

The Relationship between Decision Trees and the Scale of Train Data Set

Decision Trees need train samples in the train data set to get classification rules. If the number of train data was too small, the important information might be missed and thus the model could not explain the classification rules of data. While it is not affirmative that large scale of train data set can get well model. This Paper analysis the relationship between decision trees and the train data scale. We use nine decision tree algorithms to experiment the accuracy, complexity and robustness of decision tree algorithms. Some results are demonstrated.

An Instrumented Indentation Method for Young's Modulus Measurement with Accuracy Estimation

The relationships between indentation responses and Young's modulus of an indented material were investigated by employing dimensional analysis and finite element method. Three representative tip bluntness geometries were introduced to describe the shape of a real Berkovich indenter. It was demonstrated that for each of these bluntness geometries, a set of approximate indentation relationships correlating the ratio of nominal hardness/reduced Young's modulus H (n) /E (r) and the ratio of elastic work/total work W (e)/W can be derived. Consequently, a method for Young's modulus measurement combined with its accuracy estimation was established on basis of these relationships. The effectiveness of this approach was verified by performing nanoindentation tests on S45C carbon steel and 6061 aluminum alloy and microindentation tests on aluminum single crystal, GCr15 bearing steel and fused silica.

Two-step digit-set-restricted modified signed-digit addition-subtraction algorithm and its optoelectronic implementation

A novel, to our knowledge, two-step digit-set-restricted modified signed-digit (MSD) addition-subtraction algorithm is proposed. With the introduction of the reference digits, the operand words are mapped into an intermediate carry word with all digits restricted to the set {(1) over bar, 0} and an intermediate sum word with all digits restricted to the set {0, 1}, which can be summed to form the final result without carry generation. The operation can be performed in parallel by use of binary logic. An optical system that utilizes an electron-trapping device is suggested for accomplishing the required binary logic operations. By programming of the illumination of data arrays, any complex logic operations of multiple variables can be realized without additional temporal latency of the intermediate results. This technique has a high space-bandwidth product and signal-to-noise ratio. The main structure can be stacked to construct a compact optoelectronic MSD adder-subtracter. (C) 1999 Optical Society of America.

FUZZY SOLID SETS FOR MATHEMATICAL MORPHOLOGY AND OPTICAL IMPLEMENTATION

Fuzzy sets in the subject space are transformed to fuzzy solid sets in an increased object space on the basis of the development of the local umbra concept. Further, a counting transform is defined for reconstructing the fuzzy sets from the fuzzy solid sets, and the dilation and erosion operators in mathematical morphology are redefined in the fuzzy solid-set space. The algebraic structures of fuzzy solid sets can lead not only to fuzzy logic but also to arithmetic operations. Thus a fuzzy solid-set image algebra of two image transforms and five set operators is defined that can formulate binary and gray-scale morphological image-processing functions consisting of dilation, erosion, intersection, union, complement, addition, subtraction, and reflection in a unified form. A cellular set-logic array architecture is suggested for executing this image algebra. The optical implementation of the architecture, based on area coding of gray-scale values, is demonstrated. (C) 1995 Optical Society of America