Theoretical investigations of the EPR parameters and local structure for Cu2+ in BeO

The electron paramagnetic resonance (EPR) parameters (the anisotropic g factors, the hyperfine structure parameters and the quadrupole coupling constant Q) and local structure for Cu²⁺ in BeO are theoretically investigated from the perturbation formulas of these parameters for a 3d⁹ ion under trigonally distorted tetrahedra. The ligand orbital and spin-orbit coupling contributions are included in the basis of the cluster approach, in view of the strong covalency of the [CuO₄]^6? cluster. From the calculations, the impurity Cu²⁺ is suggested not to occupy exactly the ideal Be²⁺ site but to suffer a slight inward displacement (≈0.024 Å) toward the ligand triangle along the C₃ axis. The theoretical EPR parameters show good agreement with the experimental data.     

Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl

The perturbation formulae of the spin Hamiltonian parameters (the anisotropic g factors, hyperfine structure constants and superhyperfine parameters) are established for a 5d⁷ ion in an orthorhombically elongated octahedron based on the cluster approach. These formulae are applied to the theoretical studies of the EPR spectra and the local structures for the tetragonal and orthorhombic Ir²⁺ centers in AgCl. For the tetragonal Ir²⁺ center, the uncompensated substitutional [IrCl₆]⁴ cluster is found to experience a relative elongation of about 0.08 Å along the C ₄ axis due to the Jahn–Teller effect. For the orthorhombic center, the ligand octahedron also suffers Jahn–Teller elongation (by about 0.08 Å) along the [001] (or Z) axis. Meanwhile, the ligand Cl intervening in the impurity Ir²⁺ and the next nearest neighbor silver vacancy V_Ag along the [100] (or X) axis may undergo an inward displacement of 0.004 Å towards the center of the octahedron due to electrostatic repulsion of the V_Ag. The calculated spin Hamiltonian parameters based on the above local structures show good agreement with experimental data for both centers.     

Quasi-static deformation and final fracture behaviour of aluminium alloy 5083: influence of cryomilling

The commercial aluminium alloy 5083 was processed via cryomilling to produce nanocrystalline (NC) powders with an average grain size of ～25–50?nm. The powders were subsequently degassed at 723 K (450°C), pre-heated and immediately quasi-isostatic (QI)-forged to produce a thermally stable bulk ultrafine grain (UFG) material having average grain size values ranging from 190 to 350?nm, depending on the processing conditions used. In this paper, the tensile properties and fracture behaviour of the bulk UFG material are presented and compared with the tensile properties of its conventionally processed counterpart. The specific influence of preheat temperature on strength and ductility of the alloy is briefly discussed. Three different pre-heat temperatures of 523, 623 and 723?K (250, 350 and 450°C) were chosen and used with the primary objective of controlling grain growth during forging. The influence of preheat temperature on tensile deformation and final fracture behaviour is highlighted. The macroscopic fracture modes of the bulk nanostructured material (BNM) prepared following three pre-heat temperatures are investigated. The microscopic mechanisms controlling tensile deformation and final fracture behaviour are discussed with regards to the intrinsic microstructural effects in the UFG alloy, nature of loading, and the kinetics and mechanisms of deformation.     

Convex polynomial and spline approximation in C[−1, 1]

We prove that a convex functionf C[–1, 1] can be approximated by convex polynomialsp _n of degreen at the rate of ₃(f, 1/n). We show this by proving that the error in approximatingf by C² convex cubic splines withn knots is bounded by ₃(f, 1/n) and that such a spline approximant has anL third derivative which is bounded by n³₃(f, 1/n). Also we prove that iff C²[–1, 1], then it is approximable at the rate ofn ^–2 (f, 1/n) and the two estimates yield the desired result.Communicated by Ronald A. DeVore.     

非线性系统的高阶迭代学习控制算法

本文对一般非线性系统,提出了三种高阶迭代学习控制算法:(Ⅰ)u_(h 1)=sum from j=1 to r(P_ju_(k-j 1) Г_je_(h-j 1));(Ⅱ)u_(k 1)=sum from j=1 to r(P_ju_(k-j 1) F_je_(k-j 1));(Ⅲ)u_(k 1)=sum from j=1 to r{P_ju_(k-j 1) (Г_j F_jd/(dt))e_(k-j 1)},其中u_(k 1)=u_(k 1)(t)表示系统第k 1次运行时的输入;e_k=y_k-y_d;y_d是系统所期望的输出;y_k是系统第k次运行时的输出;P_j,Г_j,F_j(j=1,…,r)是常数阵;进而给出了比较弱的收敛性条件。     

增算子的不动点和耦合不动点

Under some general continuous and compact conditions, the existence problems of fiked points andd coupled fixed points for increasing operators are studied. an application, we utilize the results obtained to study the existence of solutions for differential inclusions in Banach spaces.     

一个广义Bihari型不等式及其应用

本文对定义于一定有序局部紧空间上的向量值函数建立一个Ｂｉｈａｒｉ型积分不等式，并给出其对于非线性Ｖｏｌｔｅｒｒａ型积分方程的若干应用。     

几种新的回归诊断图示模型及其医学应用

本文在变量选择问题的基础上，提出了一种新的图示模型──减变残差图。并给出它的两种推广形式：均值平移异常值检验图和部分影响诊断图。通过它们不但可以容易地考察一个变量在模型中的作用和检验异常值，而且可以诊断样本点对模型和变量的影响大小。     

GA-KBrO3-H2SO4体系化学振荡的研究

研究了GA(没食子酸)-KBrO_3-H_2SO_4体系的诱导期τ、振荡周期T_2与反应物起始浓度的依赖关系, 302 K时的经验式为τ=22.8 c~(-2.23)_(H_2SO_4) c~(-2.17)_(KBrO_3) c~(0.795)_(GA) (mol.dm~(-3))~(4.25)·sT_2=0.84 c~(-2.28)_(H_2SO-4)c~(-1.97)_(KBrO_3) exp{(0.000147(mol.dm~(-3))~2/c~2_(GA)}(mol.dm~(-3))~(4.25)·sτ及T_2都随~CGA的增加而增长, 这与B-Z反应中关于有机物的结论不同。用循环伏安法研究该体系的结果表明, GA在诱导期结束时就基本上都被氧化为中间物, GA并不象前人所认为的是维持振荡的物种, 实际参与振荡的是由GA生成的物质。本文还研究了Fe(Phen)_3~(2+)对GA-KBrO_3-H_2SO_4体系振荡的影响, 发现Br~-振荡行为随Fe(Phen)_3~(2+)的浓度而变。低~CFe(phen)_3~(2+)时,Br~-的振荡行为与GA-KBrO_3-H_2SO_4体系的基本相似, 其特征是每个振荡周期内, Br~-振荡脉冲发生前是逐渐积累的。随着~CFe(phen)_3~(2+)的增大, Br~-出现另一特征的振荡行为, 在每个振荡周期内, Br~-振荡脉冲发生前是逐渐减小。我们认为, GA-KBrO_3-H_2SO_4-Fe(Phen)_3~(2+)体系的振荡不能单一地用OKN机理加以解释, 它可能是两套振荡机理耦合的振荡。     

光电导天线太赫兹辐射峰值调控研究

针对微结构光电导天线与飞秒激光之间相互作用效应以及辐射太赫兹波调控问题进行了研究。采用德鲁德-洛伦兹理论模型获得微结构光电导天线辐射光电流密度,通过时域有限差分把光电流密度迭代在激励网格上,结合麦克斯韦方程求解时变电磁场,并通过传输线格林函数获得多层介质近场到远场的辐射太赫兹波,建立了辐射光电流与辐射阻抗、电磁共振模式之间的关系模型,模拟仿真分析了微结构S型光电导天线太赫兹波辐射调控机理。研究结果表明：微结构改变了天线等效模型的辐射阻抗;同时得知耦合系数不为零时存在耦合作用,且随着耦合系数增大共振频率峰值发生辐射增强和位移;并通过设计S型光电导天线获得辐射峰值频率调整范围为0.50～0.80 THz之间,对比工形天线辐射峰值频率由原来的0.40 T移动到0.76 T,频率调整度75%,峰值辐射效率约提高70%。该研究工作为后续高功率光导天线太赫兹波辐射的共振中心频点以及结构设计奠定重要基础。