晶格

The selected area electron diffraction pattern also shows that the epi-layer is 3C-SiC film with a zinc blende structure,and the calculated lattice constant is 0.4362nm.

选区电子衍射花样标定结果再次说明外延薄膜为闪锌矿结构的3C-SiC，计算的晶格常数为0.4362nm。

The nanocrystallite shows the cubic zinc blende structure, and the average size is 55nm, the minimum size is 3nm. The lattice constant is 5.869×10~(-10)m. The nanocrystallite shows the obvious quantum size effect.

研究结果表明合成的晶粒具有立方闪锌矿结构，平均粒径为55nm，最小粒径为3nm，晶格常数为5.869×10~(-10)m，具有明显的量子尺寸效应，而且晶粒的完整性好，产率高。

We have calculated the electronic structure and optical properties of zinc blende structure ZnSe under different high pressure by means of plane wave pseudo-potential methodwith generalized gradient approximationin this paper.The total energy,density of state,energy band structure,and optical absorption and reflection properties under high pressure are calculated.Furthermore,we analyzed the change of electron structure,band structure and optical properties under high pressure using the results of experiment and theory

运用密度泛函理论体系下的平面波赝势和广义梯度近似方法，利用第一性原理计算了不同的压强下ZnSe晶体闪锌矿结构，得到了它的平衡晶格常数、总能量、电子态密度分布、能带结构、光反射与吸收系数等性质，具体讨论了高压下ZnSe的电子结构，并且结合实验结果定性地分析了高压下的光学性质。

By diffusion of heavy metal ion into zinc oxide crystal,ACR-1 white antistatic thermal control coating is developed with acrylic resin.The space environment effects on the solar absorbtance of the coating and comparison with silicon white thermal control coating are investigated.

通过在氧化锌晶格中掺入重金属离子，得到具有防静电功能的白色颜料，再以丙烯酸树脂为粘合剂制备出空间飞行器外表面用的 ACR-1防静电白色热控涂层；研究了空间环境效应(包括紫外辐照，电子和质子辐照)对该热控涂层太阳吸收率的影响并与有机硅白色热控涂层进行了比较。

We investigated the epitaxial misfit strain effect on the barium titanate and barium zirconate thin films.

基于密度泛函微扰理论，论文还研究了薄膜在晶格畸变时其介电参量的变化模式。

Lead zirconate titanate PbZr0.5Ti0.5O3 thin films of various thickness were prepared by a modified sol-gel method on Pt(111)/Ti/SiO2/Si(100) substrates. The films were well crystallized and had single perovskite phase structure at an annealing temperature of 600℃.

采用改进的溶胶-凝胶技术，在Pt(111)/Ti/ SiO2/Si(100)基底上制备了不同厚度的Pb (Zr0.50Ti0.50)O3薄膜，在600℃的退火条件下获得了晶格完善的钙钛矿结构。

Using the one-atom theory, the electronic structures of Pt-electrocatalyst with fcc structure was determined as follows:(5dn)6.48 (5dc)2.02 (6sc)1.48(6sf)0.02. Compared to the result obtained by the first-principle method such as FP-LMTO, CASTEP, their results are in good agreement with each other. Comparing the calculations of physical properties such as lattice constants, cohesive energy and bulk modulus by OA method and first-principle method, the result obtained by OA method is in excellent agreement with experimental value, but the result obtained by first-principle method is not accordable. The relationship between the electronic structures and catalytic performance was explained qualitatively by OA method and first principle method according to its electronic structures. Because the d-orbital vacancies increases and static density is high around Fermi energy band, Pt has good catalytic performance.

摘 要：依据纯金属单原子理论确定面心立方结构电催化剂Pt的电子结构为(5dn)6.48(5dc)2.02-(6sc)1.48(6sf)0.02，与采用第一原理的FP-LMTO和CASTEP等方法所计算的电子结构相比较，其结果非常相近；由OA理论和第一原理方法计算的晶格常数、结合能、体弹性模量等物理参数进行比较，OA理论计算的结果与实验值较符合，而第一原理方法计算的结果与实验值相差较大；在此基础上用OA理论和第一原理方法研究了Pt的电子结构与催化性能的关系，由于d带空穴增多和费米能级附近态密度较高，导致金属Pt的催化性能很好。

Based on the atomic interaction potential with the embedded atom, molecular dynamics simulation was used to study the variation of Cu（001） surface caused by a Cu adatom and the hopping barriers of another Cu adatom in its vicinity.

采用嵌入原子方法的原子间相互作用势，利用准静态分子动力学模拟研究了Cu原子在Cu（001）表面吸附所导致的基体晶格畸变以及对其附近的另一个吸附原子自扩散行为的影响。

The thinner the thickness of porous alumite film is, the more uniform Co distribution will be in the anodic film.

另外，纳米级微孔内Fe—Co合金的X射线衍射分析表明，Co是以固溶体的形式存在于α—Fe的晶格之中的。

Aim\ To investigate the calculation of the anharmonic effect in the lattice vibrations.

目的 研究晶格振动非谐效应的计算。

This one mode pays close attention to network credence foundation of the businessman very much.

这一模式非常关注商人的网络信用基础。

Cell morphology of bacterial ghost of Pasteurella multocida was observed by scanning electron microscopy and inactivation ratio was estimated by CFU analysi.

扫描电镜观察多杀性巴氏杆菌细菌幽灵和菌落形成单位评价遗传灭活率。