CrC的能带结构研究

采用ＬＭＴＯ－ＡＳＡ方法研究了ＣｒＣ的能带结构，对引起Ｓｉｎｇｈ与ｚｈｕｋｏｖ等人计算结果差异的原因进行了探讨．结果表明，特殊ｋ点数的选取对计算结果有较大影响，而在原子球间隙区添加空原子球有助于改善计算结果     

Bi2（Sr,Ca）3Cu2Oy超导体的EXAFS研究

利用扩展Ｘ射线吸收精细结构（ＥＸＡＦＳ），研究了Ｂｉ２（Ｓｒ，Ｃａ）２Ｃｕ２Ｏｙ超导体中Ｃｕ原子与Ｂｉ原子的局域结构．结果表明：Ｃｕ原子第一配位层是五配位的氧原子，第二配位层是四配位的Ｃａ原子和一配位的Ｃｕ原子，但不含Ｓｒ原子的结构信息，这是Ｓｒ－Ｏ层与Ｃｕ－Ｏ层层间距较大所致；同时测定Ｂｉ原子第一配住层含有２．３个氧原子，用非公度调制结构模型解释了Ｂｉ原子的配位状况．     

Ar原子与NO分子碰撞的理论计算

采用ＭＳ势和ＥＭＳ势模型,运用密耦法计算了Ａｒ原子与ＮＯ分子碰撞的散射截面,计算结果与实验结果符合较好。     

应用量子化学算法研究3CA.SrSO4的结构与性能

将量子化学的ＳＣＣ－ＤＶ－Ｘ。计算方法应用到研究硫铝酸锶矿物（３ＣＡ．ＳｒＳＯ４）的结构和性能，得出３ＣＡ．ＳｒＳＯ４的（ＡｌＯ４）ｘ笼状结构，（ＣａＯｘ）和（ＳｒＯｘ）多面体的化学键级，分子轨道能级和净电荷等，并对其中（ＡｌＯ４）四面体中铝氧，（ＣａＯｘ）和（ＳｒＯｘ）多面体中钙氧，锶氧的成键机制及其强度进行了探讨，从理论上揭示了该矿物结构，性能，成键机制及活性关系。     

分布式共享存储器型多处理机的研究

文章提出了一台分层结构的分布式共享存储器的型多处理机ＤＳＭＡｒｃ的系统结构，该系统采用总线监听和目录式相结合的ｃａｃｈｅ一致性协议，来保持分布式局部ｃａｃｈｅ与共享主存内容一致，为压缩目录所需存储空间，文章提出了一种新的目录存储结构－目录ｃａｃｈｅ在ＳｕｎＳｐａｒｃ工作站上对ＤＳＭＡｒｃ原型进行了模拟，根据模拟结果对ＤＳＭＡｒｃ的性能作了初步分析。     

金属锌的电子结构及物理性质

用新发展的金属价键理论，系统分析了金属Ｚｎ的电子结构和性质．用单原子状态自洽法确定金属Ｚｎ的电子结构为［Ａｒ］（３ｄｎ）６．２２７９（３ｄｃ）３．７７２１（４Ｓｃ）０．０５２８（４Ｓｆ）１．９４７２，计算了晶格常数、结合能及势能曲线、各种弹性模量和线膨胀系数随温度的变化．计算结果与实验值符合较好．     

Bi＿2Sr＿2Ca＿1Cu＿（2－x）Fe＿xO＿y超导体穆斯堡尔谱电场梯度的研究

利用点电荷模型和有效离子键价理论，对铋系２２１２相中对超导性能有重要意义的金字塔晶位的电场梯度进行了计算。在低浓度铁掺杂的铋系２２１２相晶体中，处于金字塔晶位的Ｃｕ原子被Ｆｅ原子替代，计算了以Ｆｅ原子为中心，半径为ｒ≤１５Ａ的球形区域中，各电荷对Ｆｅ处电场梯度的贡献。此Ｃｌｕｓｔｅｒ内包含了９１３个离子。理论计算得到金字塔晶位上铁核处电场梯度对称的四极劈裂为ＱＳ＝０．６１４４ｍｍ／ｓ，与Ｂｉ＿２Ｓｒ＿２Ｃａ＿１Ｃｕ＿２－ｘＦｅ－Ｏ＿Ｙ样品的室温穆斯堡尔谱实验结果符合很好。     

低温低压下H2—N2—Ar体系汽液平衡研究与应用

介绍了空气分离装置带精氩塔工艺流程中Ｈ２－Ｎ２－Ａｒ体系汽车液相平衡计算的数学模型，根据实验数据，将Ｓｏａｖｅ方程中的参数αＨ２进行了回归，经与大量实验数据比较，表明本文改造进的Ｓｏａｖｅ方程对低低压下Ｈ２－Ｎ２－Ａｒ体系汽液相平衡计算度较高，本言语文还用Ｓｏａｖｅ方程首次对精氩工艺流程，精氩塔的精馏工况及分凝器的热力参数等进行了计算，结果均较满意。     

低温低压下H_2－N_2－Ar体系汽液平衡研究与应用

介绍了空气分离装置带精氩塔工艺流程中Ｈ２－Ｎ２－Ａｒ体系汽液相平衡计算的数学模型，根据实验数据，将Ｓｏａｖｅ方程中的参数ａＨ２进行了回归。经与大量实验数据比较，表明本文改进的Ｓｏａｖｅ方程对低温低压下Ｈ２－Ｎ２－Ａｒ体系汽液相平衡计算的精度较高，本文还用Ｓｏａｖｅ方程首次对精氩工艺流程、精氩塔的精馏工况及分凝器的热力参数等进行了计算，结果均较满意。     

党参中无机元素的组分分析

本文用电感偶合等离子发射光谱，原子吸收光谱分析了常参「Ｃｏｄｏｎｏｐｓｉｓ Ｐｉｌｏｓｕｌａ Ｎａｎｎｆ」中Ｆｅ，Ｃｕ，Ｚｎ，Ｍｎ，Ｃｒ，Ｍｇ，Ｃａ，Ｓｅ，Ａｌ，Ｐ，Ｂ，Ｓｒ，Ｈｇ，Ｐｂ，Ｂａ，Ａｓ，Ｃｅ，Ｂｅ，Ｎｉ，Ｎｂ，Ｖ，Ｔｉ，Ｃｏ，Ｇｅ，Ｍｏ，Ｃｄ，Ｌｉ，Ｔｅ，Ｗ，Ａｇ，Ｓｉ，Ｂｉ，Ｓｎ等３３种无机元素的组分含量。     

CaS,SrS的LMTO—ASA能带计算中d态的作用

CaS和SrS晶体的能带结构,LAPW和Hartree-Fock方法的计算结果差别很大,前者为间接带隙而后者为直接带隙,本文在LMTO-ASA计算方法中,采用两种不同处理d态的计算方案,分别得到与LAPW和Hartree-Fock两种计算方法对应的能带结构,研究了空d态处理方法对Cas和SrS能带结构计算结果的影响。     

Preparation of modified SiO2 colloidal spheres with succinic acid and the assembly of colloidal crystals

SiO2 colloidal spheres were synthesized by St-ber method. In order to enhance surface charge of the SiO2 spheres, they were modified with succinic acid. Scanning electron microscope (SEM) shows that the average size of modified SiO2 spheres is 473 nm, and its distribution standard deviation is less than 5%; Fourier-transform infrared spectra (FT-IR) and X-ray photoelectron spectrometer (XPS) results indicate that one end of succinic acid is chemically bonded to the SiO2 spheres through esterification; Zeta potential of the modified SiO2 spheres in water solution is improved from -53.72 to -67.46 mV, and surface charge density of the modified SiO2 spheres is enhanced from 0.19 to 0.94 μC/cm2. SiO2 colloidal crystal was fabricated from aqueous colloidal solution by the vertical deposition method at 40℃ and 60% relative humidity. SEM images show that the sample of SiO2 colloidal crystal is face-centered cubic (fcc) structure with its (111) planes parallel to the substrate. Transmission measurement shows the existence of photonic band gap at 1047 nm.     

由色散材料构成的体心立方晶体的光子能带计算

计算了小球排列构成的体心立方结构的光子带隙性质，小球的介电函数可以是极化激元型或等离子型．虽然在通常的介电材料体心立方结构中并不容易形成光子带隙，但在我们考虑的这两类情况中均发现绝对带隙．本中讨论的光子能带结构是由非常有效的矢量波多重散射方法计算，该方法可以精确地处理介电函数在界面附近的突变．     

一维掺杂光子晶体带隙结构的研究

基于传输矩阵法,数值研究了掺杂一维光子晶体带隙特征。研究表明:一维掺杂光子晶体的带隙是由光子晶体结构决定的,不掺杂时,禁带中心无导带;当掺杂时,禁带中心位置出现一个极窄的导带,并且导带深度随着掺杂位置的不同而变化,当掺杂位置一定时,改变杂质层的折射率,发现随着折射率的变化,禁带中心的导带深度也会随折射率变化而变化,这样我们可以根据晶体的结构,适当选择掺杂位置和杂质折射率,就会在禁带中心出现一个极深的导带,一维光子晶体的这种特性可应用于滤波器件和光学谐振腔的设计。     

Influence of deposition time on the morphology and optical properties of SiO<Subscript>2</Subscript>-ZnO composite photonic crystals

SiO2 photonic crystal were successfully prepared by vertical deposition and then used as a template to fabricate SiO2-ZnO composite photonic crystals on ITO substrates by electrodeposition and subsequent calcination. A number of different deposition times were used. The morphologies of the silica opals and SiO2-ZnO composite photonic crystals were investigated by scanning electron microscopy. It was found that ZnO particles grew randomly on the surfaces of the silica spheres when the deposition time was short. As the deposition time was increased, the ZnO particles grew evenly on the surfaces of the silica spheres so that the interstitial space of the silica template was filled with ZnO particles. Reflectance spectra of the SiO2-ZnO composite crystals revealed that all of the fabricated photonic crystals exhibit a photonic band gap in the normal direction.     

Effects of Tx-100-SDS on crystal growth of calcium carbonate in reverse microemulsion solution

Syntheses of CaCO3 crystals in reverse microemulsion solutions containing 1-(1,1,3,3-tetramethylbu- tyl)-4-hydroxypolyethoxybenzene (Tx-100), sodium dodecyl sulfate (SDS) and their equimolar mixture were carried out at room temperature respectively. The crystal phase of CaCO3 is changed from calcite at low concentrations to vaterite at high concentrations of SDS and Tx-100. From rods at low concentration to olivary spheres at high concentration, SDS can influence the morphology of CaCO3 significantly, while almost no such effect for Tx-100. Hollow spheres, olivary spheres and even two fused olivary spheres of CaCO3 were produced at different concentrations of Tx-100-SDS, and the variation of crystal phase is opposite to that in the presence of SDS or Tx-100 alone. The effects of interaction of SDS with Tx-100 on morphology and crystal phase of CaCO3 were discussed. It was estimated to put forward that the formation of hollow CaCO3 crystals was caused by the collaborating actions of SDS template and TX-100 inhibition.     

非放射性红色荧光粉的合成和发光

本文采用特殊的灼烧工艺,在还原气氛准封闭体系中合成了SrS:Eu,Er非放射性红色荧光粉.用365nm紫外光激发,测试了样品的发光特性,其实验结果表明,SrS:Eu,Er荧光粉的发射光谱主峰位在620nm,色坐标x=0.620,y=0.375,余辉时间为3h.采用半导体平面工艺技术进行SiO_2包膜,改善了荧光粉的稳定性.     

桥梁预应力孔道注浆质量检测

 桥梁预应力孔道结构内部若存在不密实区或空洞等缺陷,会影响结构的承载能力和耐久性,因而孔道注浆质量的无损检测成为确保大型结构安全运营的关键措施.首先从理论上探讨了应力波检测预应力桥梁孔道注浆质量的原理和方法,提出了评价孔道注浆质量的参数,接着对应力波在预应力桥梁孔道注浆检测中的应用开展模型试验研究,进而进行现场检测分析,并与桥梁孔道注浆实际缺陷进行对比.结果表明,应力波法检测预应力桥梁孔道注浆质量信息全面,效果好,检测中所发现的缺陷位置与实际桥梁孔道注浆的缺陷位置有较好的一致性,且检测受环境干扰小,方便快捷,证实了应力波检测预应力桥梁孔道注浆质量的可行性、有效性和无损性.     

Winkler弹性地基上声子晶体梁带隙特性

 研究弹性地基上声子晶体梁的振动特性对于工程中的减振、隔振有一定指导意义.为揭示弹性地基上声子晶体Euler梁的振动特性,采用Euler梁理论、Winkler地基模型,通过有限元法计算出Winkler地基上声子晶体Euler梁弯曲振动能带结构.并与无地基作用下的声子晶体Euler梁能带结构的计算结果比较,揭示出地基约束对声子晶体Euler梁弯曲振动带隙的影响规律.同时,考虑材料的组分比对带隙的影响,结果体现出模型的振动衰减第一带隙范围及第二带隙范围的变化趋势.     

Design of a novel optically stimulated luminescent dosimeter using alkaline earth sulfides doped with SrS:Eu,Sm materials

Optically stimulated luminescence （OSL） is the luminescence emitted from an irradiated insulator or semiconductor during exposure to light. The OSL intensity is a function of the dose of radiation absorbed by the sample and thus can be used as the basis of a radiation dosimetry method. Alkaline earth sulfides doped with rare-earth elements such as Ce, Sm and Eu are OSL dosimeters having very high sensitivity, and the OSL with a short time constant is separated from the stimulated light. In this paper, a novel OSL dosimeter designed with SrS：Eu,Sm materials is described. The dosimeter takes advantage of the characteristics of charge trapping materials SrS：Eu,Sm that exhibit OSL. The measuring range of the dosimeter is from 0.01 to 100Gy. The equipment, which is relatively simple and small in size, is promising for applications in space exploration and high dose radiation dosimetry.