铁分子Fe2的自旋极化效应

采用密度泛函方法(B3P86)对 Fe_2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe_2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使 Fe_2能量最低.计算结果表明,Fe_2分子的基态是~9∑_g~ ,并非~7Δ_u,进而表明 Fe_2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10~(-2)aJ/nm~2、-37.1751×10~3aJ/nm~3和 98.7596×10~4aJ/nm~4；光谱数据ω_eχ_e、B_e、α_e分别为0.3522、0.0345、 0.4963×10~(-4)cm~(-1)；离解能为3.5522eV,平衡键长为0.2137nm,振动频率为292.914cm~(-1)；并得到了 Murrel-Sorbie 函数.     

Attractors for a Three-Dimensional Thermo-Mechanical Model of Shape Memory Alloys

Abstract In this note, we consider a Frémond model of shape memory alloys. Let us imagine a piece of a shape memory alloy which is fixed on one part of its boundary, and assume that forcing terms, e.g., heat sources and external stress on the remaining part of its boundary, converge to some time-independent functions, in appropriate senses, as time goes to infinity. Under the above assumption, we shall discuss the asymptotic stability for the dynamical system from the viewpoint of the global attractor. More precisely, we generalize the paper [12] dealing with the one-dimensional case. First, we show the existence of the global attractor for the limiting autonomous dynamical system; then we characterize the asymptotic stability for the non-autonomous case by the limiting global attractor. * Project supported by the MIUR-COFIN 2004 research program on “Mathematical Modelling and Analysis of Free Boundary Problems”.     

(111)择优取向的Pb(Zr0.52Ti0.48)O3铁电薄膜的制备及研究

选用不同浓度的Pb(Zr_0.52Ti_0.48)O₃溶胶，用Sol-gel法在Pt/Ti/SiO₂/Si基片上沉积一层厚度不同的Pb(Zr_0.52Ti_0.48)O₃ (PZT52)过渡层，经400℃烘烤、550℃退火等程序后，再用Sol-gel法在PZT52过渡层上沉积Pb(Zr_0.52Ti_0.48)O _{关键词： PZT铁电薄膜 择优取向 过渡层 剩余极化强度}     

The push-out region of an immersed manifold

We consider immersions: and construct a subspace of which corresponds to a set of embedded manifolds which are either parallel to f, tubes around f or, in general, partial tubes around f. This space is invariant under the action of the normal holonomy group, We investigate the case where is non-trivial and obtain some results on the number of connected components of . Received 24 March 2000.     

A Modified Quasi-Newton Method for Structured Optimization with Partial Information on the Hessian

This paper develops a modified quasi-Newton method for structured unconstrained optimization with partial information on the Hessian, based on a better approximation to the Hessian in current search direction. The new approximation is decided by both function values and gradients at the last two iterations unlike the original one which only uses the gradients at the last two iterations. The modified method owns local and superlinear convergence. Numerical experiments show that the proposed method is encouraging comparing with the methods proposed in [4] for structured unconstrained optimization Presented at the 6th International Conference on Optimization: Techniques and Applications, Ballarat, Australia, December 9–11, 2004     

Numerical solution of the three‐dimensional parabolic equation with an integral condition

Developement of numerical methods for obtaining approximate solutions to the three dimensional diffusion equation with an integral condition will be carried out. The numerical techniques discussed are based on the fully explicit (1,7) finite difference technique and the fully implicit (7,1) finite difference method and the (7,7) Crank‐Nicolson type finite difference formula. The new developed methods are tested on a problem. Truncation error analysis and numerical examples are used to illustrate the accuracy of the new algorithms. The results of numerical testing show that the numerical methods based on the finite difference techniques discussed in the present article produce good results. © 2002 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 18: 193–202, 2002; DOI 10.1002/num.1040     

Towards the Evaluation of the Relevant Degrees of Freedom in Nonlinear Partial Differential Equations

We investigate an operator renormalization group method to extract and describe the relevant degrees of freedom in the evolution of partial differential equations. The proposed renormalization group approach is formulated as an analytical method providing the fundamental concepts of a numerical algorithm applicable to various dynamical systems. We examine dynamical scaling characteristics in the short-time and the long-time evolution regime providing only a reduced number of degrees of freedom to the evolution process.     

Compulsorily Phase Locked Interferometer Using Orthogonally Polarized Light Source of a Modulated LD with High Extinction Ratio

This paper describes a compulsorily phase locked differential interferometer using an orthogonally polarized light source of a modulated LD with high extinction ratio to reduce non-linearity of the interferometer caused by polarization cross-talk. The current modulated LD is used as a light source to make the interferometer compact and for the scanning phase of the interferometer. The interferometer is operated compulsorily at the maximum inclination point of the fringe intensity curve by fringe scanning and an electric system. A Wollaston prism of high extinction ratio (50 dB) is used to combine the polarizing beams and to make the polarization cross-talk very small. In one light source the polarized output beams are on the same propagation axis; in the other they have a small crossing angle (2.5 mrad ∼ 10 mrad) to completely exclude non-linearity of the interferometer causded by polarization cross-talk. Using jets of a gas mixture of nitrogen and ethylene, this interferometer was demonstrated to be useful in detecting the photothermal effect of a photothermal velocimeter under phase fluctuation in a turbulent flow.     

New FIR laser lines and frequency measurements for optically pumped CD3OH

Twenty new cw FIR laser lines in CD₃OH, optically pumped by a CO₂ laser, are reported. The frequencies of 39 of the stronger laser lines were measured relative to stabilized CO₂ lasers with a fractional uncertainty, as determined by the reproducibility of the FIR frequency itself, of 2 parts in 10⁷.Contribution of the U.S. Government, not subject to copyright.     

Enhancing the Bolzon–Schrefler–Zienkiewicz Constitutive Model for Partially Saturated Soil

This paper presents an enhanced version of the elasto-plastic model for partially saturated soil first proposed by Bolzon, Schrefler and Zienkiewicz in 1996, “BSZ” model, which uses the effective stress tensor and suction as independent stress variables. It is recalled that the effective stress tensor proposed by Lewis and Schrefler in 1982 is thermodynamically consistent and, compared with other choices of stress tensors, results particularly suitable for partially saturated soil mechanics. A hydraulic constitutive relationship and a hydraulic hysteresis are introduced in the model, to take into account the irreversible deformation during cyclic drying and wetting until structural collapse. For this reason the plastic rate of strain is split into the sum of two components: one depending on the effective stress tensor and the other one on suction. This is the new feature of the BSZ model. This enhanced model is then cast into a thermodynamical framework at macroscopic level and it is shown that it is possible to derive the constitutive law from the Helmholtz free energy and a dissipation function, both for associative and non- associative plasticity. Finally the model predictions have been compared with experimental data for Sion slime, with particular emphasis on the deviatoric part, and model predictions of hysteretic behaviour have been investigated in case of a wetting and drying cycle on compacted betonite–kaolin.