四角晶相HfO2(001)表面原子和电子结构研究

采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO₂)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明，t-HfO₂(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO₂(001)表面态密度明显高于体相态 密度.其次，表面原子的态密度更靠近费米能级(E_F)，价带往低能量处移动，并 有表面态产生.计算结果表明了t-HfO₂表面禁带宽度明显低于体相的禁带宽度. t-HfO₂(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少，表面原子周围的环境发生变化而引起的. 关键词： 密度泛函理论 2(001)')" href="#">t-HfO₂(001) 表面电子结构     

Structural and thermodynamic properties of AlB2 compound

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB₂ compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \Theta_D and the heat capacity C_V on pressure P and temperature T.     

Numerical solutions of the shallow water equations with discontinuous bed topography

A simple scheme is developed for treatment of vertical bed topography in shallow water flows. The effect of the vertical step on flows is modelled with the shallow water equations including local energy loss terms. The bed elevation is denoted with z_b^‐ for the left and z_b⁺ for the right values at each grid point, hence exactly representing a discontinuity in the bed topography. The surface gradient method (SGM) is generalized to reconstruct water depths at cell interfaces involving a vertical step so that the fluxes at the cell interfaces can accurately be calculated with a Riemann solver. The scheme is verified by predicting a surge crossing a step, a tidal flow over a step and dam‐break flows on wet/dry beds. The results have shown good agreements compared with analytical solutions and available experimental data. The scheme is efficient, robust, and may be used for practical flow calculations. Copyright © 2002 John Wiley & Sons, Ltd.     

填充式方钴矿化合物CeOs4Sb12近藤相互作用的非弹性中子散射研究

CeOs4Sb12晶体中由于导电电子与Ce3+ 4f1电子之间存在c-f杂化作用导致费米面附近存在能量间隙.这种c-f近藤相互作用和能量间隙是理解CeOs4Sb12物理性质,如近藤绝缘体行为、Ce3+磁矩在低温下猝灭以及重费米性等电、磁性质的关键.当用LAM-D中子谱仪对粉末CeOs4Sb12进行测量时,可以得到不同温度下CeOs4Sb12的非弹性中子散射谱.结果表明CeOs4Sb12中存在近藤相互作用,其作用强度为3.1 meV,证实了CeOs4Sb12为近藤绝缘体.中子测量得出CeOs4Sb12德拜温度为317 K.     

Observation of the nonlinear effect in relativistic Thomson scattering of electron and laser beams

Thomson scattering of high-power laser and electron beams is a good test of electrodynamics in the high-field region. We demonstrated production of high-intensity X-rays in the head-on collision of a CO₂ laser and 60-MeV electron beams at Brookhaven National Laboratory, Accelerator Test Facility. The energy of an X-ray photon was limited at 6.5 keV in the linear (lowest order) Thomson scattering, but the nonlinear (higher order) process produces higher energy X-rays. We measured the angular distribution of the high-energy X-rays and confirmed that it agrees with theoretical predictions.     

A comparative study of the structure and crystallization of bulk metallic amorphous rod Pr60Ni30Al10 and melt-spun metallic amorphous ribbon Al87Ni10Pr3

Pr-based bulk metallic amorphous （BMA） rods （Pr60Ni30Al10） and Al-based amorphous ribbons （Al87Ni10Pr3） have been prepared by using copper mould casting and single roller melt-spun techniques, respectively. Thermal parameters deduced from differential scanning calorimeter （DSC） indicate that the glass-forming ability （GFA） of Pr60Ni30Al10 BMA rod is far higher than that of Al87Ni10Pr3 ribbon. A comparative study about the differences in structure between the two kinds of glass-forming alloys, superheated viscosity and crystallization are also made. Compared with the amorphous alloy Al87Ni10Pr3, the BMA alloy Pr60Ni30Al10 shows high thermal stability and large viscosity, small diffusivity at the same superheated temperatures. The results of x-Ray diffraction （XRD） and transmission electron microscope （TEM） show the pronounced difference in structure between the two amorphous alloys. Together with crystallization results, the main structure compositions of the amorphous samples are confirmed. It seems that the higher the GFA, the more topological type clusters in the Pr-Ni-Al amorphous alloys, the GFAs of the present glass-forming alloys are closely related to their structures.     

FTIR光谱遥测红外药剂的燃烧温度

本文利用遥感FTIR光谱，对红外药剂的燃烧特性进行了研究。在分辨率为4cm^-1时，收集4700－740cm^-1波段的光谱。从HF等燃烧产物发射的分子振转基带精细结构的谱线强度分布，可以对燃烧温度进行遥感测定，并给出了燃烧温度随时间的变化关系，实验结果表明燃烧表面附近温度梯度很大，存在着急剧的变化温度场，同时也说明，在不干扰火焰温度场的情况下，利用遥感FTIR光谱对剧烈的、非稳态快速燃烧的火焰温度进行连续实时的遥感测量，是一种快速、准确、灵敏度高的测温方法，显示了它在燃烧温度测量、产物浓度测试以及燃烧机理研究等方面的应用前景。     

加肋圆柱壳在轴压作用下的屈曲和后屈曲

本文讨论完善和非完善的,纵向加肋和正交加肋圆柱壳在轴压作用下的屈曲和后屈曲性态.依据文[1]提供的圆柱薄壳屈曲的边界层理论及其分析方法,给出了加肋圆柱壳在轴压作用下的屈曲和后屈曲理论分析.本文同时讨论肋骨与壳板材料不同时对加肋圆柱壳屈曲和后屈曲性态的影响.     

迈克尔逊干涉仪中补偿板与干涉条纹

通过分析缺失补偿板的迈克尔逊干涉仪中的附加光程差,推出干涉条纹满足的方程式,并用计算机模拟了动镜移动过程中变化的干涉条纹,与实验结果相一致.     

赛跑运动的牛顿力学分析

本文介绍一种用牛顿力学研究赛跑运动的物理模型,给出两种情形下跑步时间的最优化结果.这一结果与优秀运动员的实际比赛成绩很好地相符.