反应温度和升温速度对氧化锆相转变的影响

利用液相沉淀方法制备了未掺杂、氧化钇掺杂和氧化钐掺杂的纳米级氧化锆粉体.实验结果表明,高的反应温度和煅烧过程中快的升温速度明显增加了前驱体溶液中单斜氧化锆的形核数.实验和密度泛函计算结果分析认为,高的反应温度和快的升温速度均是通过降低氧化锆前驱体网状结构的有序度来影响最终的氧化锆晶型.     

AlAs/GaAs分布布拉格反射镜(DBR)的反射谱拟合与优化生长

对分布布拉格反射镜(DBR)的原理和特征进行了分析,使用传输矩阵方法计算了不同对数GaAs/AlAs反射镜的反射率曲线.利用分子束外延(MBE)设备生长了波长为920nm和980nm的半导体多层膜DBR反射镜,分析了实验测得的反射谱与理论拟合曲线之间的差异及其产生原因,实现了材料的优化生长,获得了反射率大于99;、中心波长和带宽接近理论计算值的DBR材料.该DBR的反射谱拟合与优化生长研究可应用于VCSEL和VECSEL激光器.     

Effect of Disclination Lines on Free Energy of Nematic Liquid Crystals

In the light of φ-mapping method-and topological current theory, the effect of disclination lines on the free energy density of nematic liquid crystals is studied. It is pointed out that the total Frank free energy density can be divided into two parts. One is the distorted energy density of director field around the disclination lines. The other is the saddle-splay energy density, which is shown to be centralized at the disclination lines and to he topologically quantized in the unit of kπ/2 when the Jacobian determinant of the director field does not vanish at the singularities of the director field. The topological quantum numbers are determined by the Hopf indices and Brouwer degrees of the director field at the disclination lines, i.e., the disclination strengthes. When the Jacobian determinant vanishes, the generation, annihilation, intersection, splitting and merging processes of the saddle-splay energy density are detailed in the neighborhoods of the limit points and bifurcation points, respectively. It is shown that the disclination line with high topological quantum number is unstable and will evolve to the low topological quantum number states through the splitting process.     

脑科学与量子理论

简要回顾了生物学与物理学之间的紧密关系,其中包括人工神经网络的经典物理模型和脑的某些量子理论;概要综述了细胞骨架微管的结构和生物功能及有关近期理论研究。注意到微声是细胞和神经元中重要的组成和功能单元,进而以较大篇幅介绍了近期关于微管的理论研究工作,特别是基于量子场论中两能级系统的赝自旋模型,对微管管壁上电子的动力学行为作了较深入的探讨;此外,基于量子场论,对微管中的水分子系统可能存在微波受激辐射也作了阐述。The present paper briefly reviews the relationship between biology and physics, especially including the classical physics models for the artificial neuron networks, some quantum theories for brains, and simply describes the structures and functions of cytoskeletal microtubules （MTs） in cells and some recent theoretical studies on MTs.Noting MTs are the important components and function units in cells and neurons, furthermore, the paper lays emphasis on our recent theoretical work on MTs. Particularly, based on the pseudo-spin quantum theory, the dynamic behavior of electrons on the MT wall has been discussed in some detail. Based on the quantum field theory, it has been described that the maser radiation might exist in the water molecular system within the MT.     

Hamaker微观连续介质理论的数字密度和Hamaker常数分析

针对Hamaker微观连续介质理论在微观接触力计算中存在的问题,根据Hamaker假设,用连续介质法计算2个原子之间的相互作用力,发现作用力同经典的Lennard-Jones势所反映的作用力不一致.通过分析数字密度,发现数字密度并非是如Hamaker所认为的常数,而是随间距变化的;并得到Hamaker微观连续介质理论仅在间距大于7倍的原子半径时才成立的结论.通过分析Hamaker常数,发现Hamaker常数也随间距变化.     

Dislocation energy and calculation from Peierls stress： a rigorous the lattice theory

In the classical Peierls--Nabarro (P-N) theory of dislocation, there is a long-standing contradiction that the stable configuration of dislocation has maximum energy rather than minimum energy. In this paper, the dislocation energy is calculated rigorously in the context of the full lattice theory. It is found that besides the misfit energy considered in the classical P-N theory, there is an extra elastic strain energy that is also associated with the discreteness of lattice. The contradiction can be automatically removed provided that the elastic strain energy associated with the discreteness is taken into account. This elastic strain energy is very important because its magnitude is larger than the misfit energy, its sign is opposite to the misfit energy. Since the elastic strain energy and misfit energy associated with discreteness cancel each other, and the width of dislocation becomes wide in the lattice theory, the Peierls energy, which measures the height of the effective potential barrier, becomes much smaller than that given in the classical P-N theory. The results calculated here agree with experimental data. Furthermore, based on the results obtained, a useful formula of the Peierls stress is proposed to fully include the discreteness effects.     

规则星形高分子之间的相互作用势的自洽场研究

用自洽场理论方法计算了星形高分子之间的相互作用势, 并与标度理论的推测以及基于粒子的分子动力学模拟方法的结果进行了比较. 自洽场理论计算得到的星形高分子之间的二体相互作用势与标度理论推测的结果基本一致: 当两个星形高分子核心之间的距离小于其对应的等效软球的半径R时, 二体相互作用势U与星形高分子核心之间的距离d及官能度f之间的关系为U(d)∝-f 3/2 ln(d/R). 当星形高分子核心间距离较小, 相互作用势与星形高分子核心间距离的对数呈线性关系时, 三体相互作用为吸引作用, 但其强度约等于二体作用的10%. 因此, 以二体作用为基础的基于粒子的模拟方法是基本合理的.     

一种可能的简并谱NNS分布

To expose the statistical properties of the degenerated spectrum, with the aid of the random matrix theory,a possible form of the NNS distribution function of the degenerate spectrum was proposed by providing a solution in terms of the same-degeneracy case. The results indicate that the target spectrum is transformed into two sub-spectra: a random one and a regular one, and that the repulsion level of the regular spectrum is also decreased.     

Si(001)-(2×2×1):H表面O2吸附的密度泛函理论研究

A novel model was developed to theoretically evaluate the O2 adsorption on H-terminated Si(001)-(2*2*1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approximation (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy on site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study supported the reaction mechanism provided by Kovalev et al. The results were also a base for further investigation of some more complex systems such as the oxidation on porous silicon surface.     

洁净和氧吸附的Cu(100)表面重构的理论研究

The interaction of atomic oxygen with the clean Cu(100) surface has been studied by means of cluster and periodic slab models density functional theory in the present paper. The Cu(4,9,4) cluster and a three-layer slab with c(2×2) structure are used to model the perfect Cu(100) surface. Three possible adsorption sites,top, bridge and hollow site, were considered in the calculations. The predicted results show that the hollow site is the prefer site for atomic oxygen adsorbed on Cu(100) surface energetically. This is in good agreement with the experiment. The calculated binding energies are respective 2.014, 3.154 and 3.942 eV for top, bridge and hollow sites at mPW1PW91/LanL2dz level for the cluster model. The geometry of Cu(100) surface has also been optimized theoretically with various density functional methods and the results show that the prediction from the B3PW91/LanL2dz and mPW1PW91/LanL2dz reproduce the experimental observation.The frontier molecular orbitals and partial density of states analysis show that the electron transfer from the d orbital of substrate to the p orbital of the surface oxygen atom.