Luminescent Method of Measuring the EXAFS Spectra of Structural Defects of Alkali‐Halide Crystals

It is shown that xray spectral methods — those of EXAFS and XEOL spectroscopy — allow determination both of the structure of inherent or impurity centers of luminescence in alkalihalide crystals and investigation of the dynamics of their change under the action of ionizing radiation. The methods are noted for high sensitivity. The possibilities of the methods are demonstrated for KBr, NaCl:Ni, and NaCl:Ni,Cu crystals taken as an example. New data on the structures of different luminescence centers investigated and dynamics of their change are obtained.     

Site preference and thermodynamic properties of R3Ni13-xCoxB2（R=Y,Nd and Sm）

This paper investigates the structural stability of intermetallics R3Ni13-xCoxB2(R=Y,Nd and Sm) with Nd 3 Ni 13 B 2-type structure and the site preferences of the transition element Co by using a series of interatomic pair potentials.The space group remains unchanged upon substitution of Co for Ni in R3Ni13-xCoxB2 and the calculated lattice constants are found to agree with reports in literatures.The calculated cohesive energy curves show that Co atoms substitute for Ni with a strong preference for the 3g sites and the order of site preference is 3g,4h and 6i.Moreover,the total and partial phonon densities of states are first evaluated for the R 3 Ni 13 B 2 compounds with the hexagonal Nd 3 Ni 13 B 2-type structure.     

Measurement of pressure using the inversion of (NH4)2BeF4 crystal birefringence

Temperature (77–330 K), spectral (250–850 nm), and baric (0-500 bar) dependences of the birefringence Δn_y of (NH₄(₂BeF₄ crystals are investigated. The influence of uniaxial mechanical pressures on the inversion of the birefringence Δn_y of (NH₄(₂BeF₄ crystals is studied. A new method and a device to measure uniaxial stresses of up to 500 bar in the temperature range of 300–315 K based on a temperature-spectral-baric diagram of the sign inversion for the birefringence Δn_y of (NH₄)₂BeF₄ crystals are proposed. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 4, pp. 551–554, July–August, 1997.     

A Rule Governing Crystallization of Configurationally Directional Polymers: The Crystal Structure of the α and β Forms of Polypivalolactone

A “Rule” is proposed for incorporation of polymer chains having directional configuration, e.g. A‐B‐C‐A‐B‐C, into a crystal. Crystallization into a lamella morphology, as in slow crystallization from the melt, will incorporate antiparallel sequences (↑↓↑↓↑↓). Formation of a fiber by drawing the lamellar morphology must produce a different crystal structure containing parallel directional sequences. The drawn fiber must be polymorphic with a disordered aggregation of antiparallel and parallel crystal polymorphs. An example of this rule is found in the crystal structure of polypivalolactone. The melt crystallized α form is monoclinic, P2₁/c with a=9.05Å, b (fiber axis)=5.97Å, c=11.69Å, β=121.4° and consists of planar antiparallel sequences. The molecular conformation is a folded zig‐zag arrangement. On drawing a fiber, a disordered second phase of parallel plus antiparallel sequences is created. The chain conformation is a slightly distorted extended zigzag. The crystal structure of the directionally disordered β form is metrically monoclinic, with a=5.95Å, b=10.32Å, c (fiber axis)=4.94Å, β=101.3°. Examples of several classes of crystalline polymers demonstrating this Rule are presented.     

掺杂铽(Ⅲ)离子的邻苯二甲酸锶发光材料的晶体结构和发光机理

合成了掺杂三价铽离子的邻苯二甲酸锶发光材料。测定了材料的热稳定性、晶体结构及紫外吸收光谱、激发光谱和发射光谱。研究了晶体中邻苯二甲酸根单线态Sл、л1*、Sn、л1*跃迁吸收和由三线态Tл、л1*、Tn、л1*到铽(Ⅲ)离子5D4能级的能量传递机理。     

固体脉冲激光器的反转因子

给出了考虑激活介质能级精细结构时固体自由运转激光器，脉冲透射式调Ｑ激光器以及脉冲放大器的输出特性。     

VO_2晶体电子结构及其掺杂的第一性原理研究

运用密度泛函平面波赝势(PWP)和广义梯度近似(GGA)方法,对二氧化钒(VO2)两种不同晶体电子结构进行了计算.研究了低温单斜晶型和高温四方晶型结构的VO2电子态密度(DOS)和能带(energyband)结构,通过分析发现,四方晶的金属性比较明显,这是由于电子态密度和能带结构分析结果表明不同特性产生的原因是V原子的3d电子贡献不同导致的.本文中我们还将部分O原子替换为F原子后对单斜晶替位掺杂进行了的计算讨论,本文的计算结果都较好地符合实验结果,表明密度泛函平面波赝势和广义梯度近似方法可以用来描述VO2的结构和性质.我们认为,这种方法应用于描述氧化物的电子结构和性质是一种新的探索.     

铁基K0.8Fe2-ySe2体系的单晶生长与结构研究

本文报道了采用自助溶剂法对不同组分K0.8Fe2-ySe2单晶生长和结构研究的实验结果.X-射线衍射XRD(Cu靶和同步辐射)结构分析表明样品中存在两套衍射峰(分别对应相1和相2),相1能够用ThCr2Si2结构,空间群I4/mmm(No.139)指标化,对应超导相.而相2能够用单一米勒指数(0 0l)标定,可能对应一个新的物相.相2的存在能够在不同组分的KxFe2-ySe2单晶样品中很好的重复.利用高分辨透射电子显微镜(TEM)研究了K0.8Fe2Se2样品的"结构相分离"特征,结果表明样品中存在明显的位错缺陷,可能与两相结构的竞争有关.对K0.8Fe2Se2单晶样品直流磁化测量表明相2可能为弱铁磁性,从而引起高温Tp～125K的ZFC与FC磁性反常.     

1D配合物[Tb(3,5-pdc)(3,5-Hpdc)(H2O)(phen)]n的合成、晶体结构及发光性质

用硝酸铽与3,5-吡啶二甲酸、邻菲罗啉在水热条件下进行反应,合成了配合物[Tb(3,5-pdc)(3,5-Hpdc)(H₂O)(phen)]_n(3,5-H₂pdc =3,5-吡啶二甲酸, phen=1,10-邻菲罗啉)。单晶X射线衍射测试表明,该配合物属单斜晶系,C2/c空间群,晶胞参数分别为:a=2.734 9(3) nm,b=1.099 48(12) nm,c=2.200 0(3) nm,α=γ= 90°,β=132.147 3(12)°,Z= 8,V=4 904.8(10) nm³。配合物中Tb³⁺与配体3,5-pdc^2-和3,5-Hpdc^-交替连接形成了一维链结构,链与链之间通过邻菲罗啉芳香环的π…π 堆积弱相互作用形成了三维结构。在波长为352 nm的紫外光激发下,配合物发射出Tb³⁺的特征荧光。     

基于质心理念的无线传感网络路由协议的研究与改进*

在无线传感器网络中存在诸如节点能量损耗以及数据传输时所存在的时延等问题,因此在深入研究PEGASIS以及相关改进算法的基础上,并结合力学中质心的概念而提出一种基于质心理念的链式算法CMC-PEGASIS(Center of mass concept-PEGASIS)。该算法将整个传感器区域分成等宽的五个子区域,通过计算每个子区域内节点至基站的距离并按照距离与基站的远近来成链。其次引入质心的概念找到每个区域节点的能量中心,同时结合节点自身的能耗以及每个节点与基站的距离关系,得到每个子区域中的最佳的簇头节点,最后每个区域的簇头节点直接与基站完成信息的传输。经过理论分析和仿真结果得知：CMC-PEGASIS算法降低了全局能耗、减少了信息延迟率同时延长了网络的生命周期。     

Inversion of the electron spin resonance signal from a P1 center in a synthetic diamond crystal

We have studied the electron spin resonance (ESR) of a 0.59 carat synthetic diamond single crystal at room temperature. The crystal was grown on a “split-sphere” apparatus in the Fe-Ni-C system by the temperature gradient method. After high-temperature/high-pressure treatment of the diamond, it was observed that as the microwave power supplied to the sample increased from 70 μW to 70 mW in an H₁₀₂ cavity, the ESR signal from the P1 center (a nitrogen atom substituting for carbon at a lattice point of the diamond crystal: C-form nitrogen) is inverted. In the original diamond (before high-temperature/high-pressure treatment), no inversion of the ESR signal was observed. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 1, pp. 9–12, January–February, 2006.     

Cu 表面性质的第一性原理分析

采用第一性原理赝势平面波方法, 计算并详细分析了面心立方Cu晶体及其 (100), (110) 和 (111) 这3个低指数表面的原子结构、 表面能量及表面电子态密度. 表面能的计算结果表明, Cu (111) 表面的结构稳定性最好, Cu (100) 表面次之, Cu (110)表面的结构稳定性最差. 3个表面的表面原子弛豫量随着层数的增加而逐渐减弱. Cu (110) 表面的最表层原子相对收缩最大, Cu (100)表面次之, Cu (111) 表面的最表层原子相对收缩最小. 表面原子弛豫不仅引起表面几何结构的变化, 而且使表面层原子的电子态密度峰形相对晶体内部发生变化, 这是表面能产生的主要原因, 而Cu (110)表面相对于Cu (100)与Cu (111)表面具有高表面活性的主要原因则源于其表面层原子电子态密度在高能级处的波峰相对晶体内部显著的升高.关键词：Cu 晶体表面结构表面能态密度     

改变光子晶体表面结构对负折射透射光强的影响

以砷化镓圆形介质柱在空气中构成二维六边形排列结构的光子晶体为例,利用时域有限差分法模拟研究了光子晶体表面结构改变对负折射透射光强的影响.模拟结果表明：针对同一结构光子晶体,在可产生负折射现象的入射光频率范围,改变光子晶体表面两侧圆形介质柱的半径和顺向侧移两侧表面最外层圆形介质柱都会均对负折射透射光强产生影响.     

三价原子的非相对论能级结构理论

本文以原子结构的拉卡方法为基础,从三价原子的拉卡基出发,反复利用三个角动量耦合的基本关系以及3j、6j、9j符号的性质,具体推导了(n1 l1)(n2 l2)(n3l3)和(n1 l1)2(n3l3)组态下三价原子非相对论哈密顿矩阵元的计算式,除径向部分用Slater-Condon径向积分表示以外,完成了所有的角向积分与自旋求和;简要举例说明了如何利用该矩阵元计算式推导三价原子非相对论谱项能量表达式以及利用变分原理确定其中的Slater-Condon径向积分,从而求出具体的谱项能量数值.可以说,本文已建立起三价原子非相对论性能级结构的一般理论.     

简易直流电动机教具折制作

介绍了简易直流电动机自制教具的设计原理及制作方法。该教具为学生理解直流电动机原理提供感性材料。