A comparative study of pure and potassium doped cadmium mercury thiocyanate single crystals grown in silica gel

Pure and potassium doped cadmium mercury thiocyanate single crystals have been obtained from silica gel by the process of diffusion. The X‐ray diffraction studies reveal the crystal lattice of both pure and doped crystals to be tetragonal. The crystalline perfection of the grown crystals were investigated by high resolution X‐ray diffraction analysis and the quality of the crystals are found to be extremely good. Transmission and Fourier transform infrared spectra were recorded for the grown crystals. The TG/DTA analyses show that the crystals are highly thermally stable. The mechanical strength of the crystals were studied by Vickers microhardness test and a study of their second harmonic generation efficiency in comparison with urea has been made by performing Kurtz powder test. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

New schemes for recording electron diffraction patterns of hexagonal and monoclinic crystals

Some new schemes for recording electron diffraction patterns of hexagonal crystals rotating around the axes lying in the (hk0) plane of the reciprocal lattice and monoclinic crystals rotating around the a and b axes of the direct lattice and the a* axis of the reciprocal lattice have been developed. Formulas for interpreting electron diffraction patterns are reported. The electron diffraction patterns obtained based on these schemes were used to solve the 2H and 3R polytypes of CdInGaS₄ crystals and the 3R polytype of Zn_1.5In₃Se₆ crystal with the parameters a = 4.046 and c = 59.292 Å, sp. gr. R3m.     

Method for Studying the Temperature Dynamics of Crystal Structures

Crystallography Reports - A new approach to the structural analysis of crystals based on diffraction data obtained in a series of experiments performed at different temperatures (i.e., to the...     

Atomic structure and high anisotropy of thermal expansion in NiSi single crystals. II. Temperature-induced structural changes

X-ray diffraction analysis of the atomic structure of NiSi crystals was performed by diffraction data obtained at 295 and 418 K. The temperature-induced changes in the bond lengths and valence angles were analyzed and the high anisotropy of thermal expansion of these single crystals was interpreted in terms of crystal chemistry.     

Broadening of X-ray diffraction lines of crystals containing dislocation distributions

The first part of the paper deals with a brief review over the present stage of the (kinematical) theory of the broadening of X-ray diffraction lines of crystals containing dislocation distributions. In the second part experiments of X-ray line broadening of plastically deformed Cu and NaCl single crystals are reported by which the validity of the theoretical approaches are tested. It is shown that values of the dislocation density and the elastically stored energy derived from broadened X-ray diffraction lines agree well with corresponding data obtained by other experimental techniques.     

Low temperature X-ray diffraction study of CdI2 crystals

Solid state structural transformations in polytypic crystals of cadmium iodide have been investigated at low temperatures using X-ray diffraction techniques. The crystals were cooled to liquid nitrogen and liquid helium temperatures employing three different methods. The results obtained are discussed on the basis of bond dissociation energies of interlayer and intralayer bonds and the possible mode of layer displacements in MX₂-type polytypic crystals.     

Polymorphism of Compound Existing as Both Racemic Compound Crystals and Mixed Crystals of Enantiomers

Abstract

By recrystallization of certain racemic compound (ST), racemic compound crystals, mixed crystals of two enantiomers, or a mixture of these two types of crystals were obtained, depending on the recrystallization conditions employed. Their crystal forms were determined by X-ray diffraction of the single crystals and powdered materials. The space group and lattice parameters of the mixed crystals were identical with those of the enantiomeric crystals. This polymorphism of ST crystals would be ascribed to the small difference in the thermodynamic stability between the enantiomeric and racemic crystals. The physicochemical properties of ST are described, too.     

Effect of ammonium malate on growth rate,crystalline perfection,structural, optical,thermal, mechanical,dielectric and NLO behaviour of ammonium dihydrogen phosphate crystals

The effect of ammonium malate on the growth rate, structural, optical, thermal, mechanical, dielectric properties, crystalline perfection and second harmonic generation (SHG) efficiency of ammonium dihydrogen phosphate single crystals grown by the slow cooling method has been investigated. The lattice parameters of the grown crystals were obtained by the single-crystal X-ray diffraction analysis. Fourier transform infrared studies confirm the functional groups of the crystals. UV–vis study shows that the transparency is increased much by the dopant. Thermal analysis was performed to study the thermal stability of the grown crystals. Vickers hardness measurements reveal the higher hardness of the doped crystals. Low dielectric losses were observed from the dielectric measurements for the doped ADP crystals. The high-resolution X-ray diffraction studies show that the crystalline perfection of the crystals is good. The relative SHG efficiency measurements revealed that the dopant has enhanced the efficiency.     

Mechanism of the 2H → 6H solid state transformation in SiC

Single crystals of 2H SiC transform directly into the 6H (ABCACB) structure when the transformation nucleates at temperatures above 2000°C. The 2H close-packed structure may be transformed to the 6H structure by displacing every third layer. The theory of X-ray diffraction from one-dimensionally disordered crystals undergoing the 2H to 6H structural transformation by such a layer displacement mechanism has been developed. The fact that all the observed solid state transformations in SiC crystals commence with the random insertion of stacking faults and then proceed further to create a statistically ordered structure, permits such a theory to be developed. Exact expressions for the diffracted intensity from such crystals have been obtained and the different diffraction effects observable on single crystal X-ray photographs predicted. A comparison of the theoretically predicted diffraction effects with those visible on the X-ray photographs of SiC crystals undergoing the 2H to 6H transformation shows that the structural transformations in SiC occur by the layer displacement mechanism.     

Characterization of Flat and Bent Crystals for X-ray Spectroscopy and Imaging

Theoretical and experimental methods for the characterization of the reflection properties of flat and bent crystals are presented. The computer code DIXI for the simulation of reflection curves in the Bragg case is briefly described. Essential effects of the dynamical theory of x-ray diffraction are illustrated with selected examples. Results from diffractometric and topographic methods for quality control of bent crystals are presented.     

Lattice Parameter Local Determination for Trigonal,Hexagonal, and Tetragonal Crystal Systems Using Several Coplanar X-Ray Reflections

The method for determining the local lattice parameters using quasi-multiple X-ray diffraction (which was proposed and used only for crystals of the cubic system) has been expanded to measure the local crystal lattice parameters for the trigonal, hexagonal, and tetragonal systems. Local variations in the lattice parameters in the tetragonal paratellurite (TeO₂) and trigonal lanthanum-gallium tantalate (La₃Ga_5.5Ta_0.5O₁₄) crystals have been investigated. Reflections necessary for implementing the quasi-multiple X-ray diffraction scheme are found for these crystals. The pairs of reflections that were found were used to complete quasi-multiple X-ray diffraction schemes on a laboratory X-ray source and determine the variation in the lattice parameter a along the surface of these crystals. The relative measurement error was 4 x 10^-6 at a spatial resolution of 140 μm. The accuracy of the method and the parameters determining this characteristic were analyzed based on the results. The locality of the method and the limits of the spatial resolution of an X-ray diffraction measurement of lattice parameters are estimated.     

Growth and properties of calcium tungstate

CaWO₄ single crystals have been grown and compared by three different high temperature solution methods, viz. the normal flux-cooling procedure, the indirect flux-reaction technique and the isothermal flux-evaporation method. The typical as-grown bipyramidal crystals obtained by these methods have been found to be mostly large and perfect with varying degree of transparency. The crystals are characterised by using EDAX, X-ray diffraction, electrical conduction, micromechanical tests and chemical etching. The assessment of various characteristics of the grown crystals is likely to show enormous usefulness of the flux grown crystals.     

Curved focusing crystals for hard X-ray astronomy

A lens made by a properly arranged array of crystals can be used to focus x-rays of energy ranging from 30 to 500 keV for x-ray astronomy. Mosaic or curved crystals can be employed as x-ray optical elements. In this work self standing curved focusing Si and GaAs crystals in which the lattice bending is induced by a controlled damaging process on one side of planar crystals are characterized. Diffraction profiles in Laue geometry have been measured in crystals at x-ray energies E = 17, 59 and 120 keV. An enhancement of diffraction efficiency is found in asymmetric geometries.     

X-ray focusing by bent crystals in Bragg backscattering

Focusing of a spherical X-ray wave in Bragg backscattering from weakly and strongly bent crystals is considered theoretically. The analytical formula describing the dimensions of the diffraction backscattering region is obtained. It is shown that, along with the well-known Johann scheme, the use of the backscattering scheme allows one to increase the aperture ratio of the crystal optics by two to three orders of magnitude. The spectral characteristics of bent crystals providing diffraction backscattering (θ = π/2) are discussed. It is shown that the spectral resolution can attain a value of the order of 10^?11.     

溶剂蒸汽退火辅助微距升华法制备C8-BTBT单晶

有机半导体单晶由于具有内部长程有序的分子排列结构、缺陷及晶界少等优点,表现出优异的光电性能,是实现有机半导体器件实用化的一种重要材料。目前,研究者们已经发展出多种可应用于有机单晶的生长方法,其中,微距升华法是一种可以在大气环境下采用蒸镀的方式制备有机微/纳单晶的方法。然而,当将这种方法应用于C8-BTBT时发现,由于分子的熔点较低,蒸镀得到的是分子直接从液态凝固为无定形/多晶的结构。在本工作中,通过使用溶剂蒸汽退火的方式对其进行后处理,成功地将这种无定形/多晶结构转化为分立的单晶。为了表征所得到的晶体形貌和结构,分别使用光学显微镜、X射线衍射和原子力显微镜等仪器对其进行了表征,发现所制备的晶体结构具备单晶的典型特征。     

熔体分层对BaBiBO4晶体生长的影响

研究在用助熔剂法生长BaBiBO4晶体的过程中,熔体分层对晶体生长的影响.以Li2Mo3O10作为助熔剂,采用自发成核和顶部籽晶两种方法来生长晶体.对于这两种方法得到的晶体,用X射线粉末衍射及拉曼光谱进行了表征,结果显示,在晶体生长过程中,由于熔体分层,导致通过自发成核和顶部籽晶分别得到BaMoO4多晶和LiBaB9O15单晶两种不同的物相.     

New force field for molecular simulation and crystal design developed based on the “data mining” method

The Data Mining algorithm is used to analyze the information of the Cambridge Structural Database (CSD) with the aim to develop a force field which describes intermolecular interactions. The force-field parameters obtained are successfully tested in calculations of sublimation energy; in construction of polar crystals; in prediction of crystal packings, including predictions based on X-ray powder diffraction data; and in prognosis of protein-ligand interactions and stability of polymorphs. The parametrization developed may also be used in other programs. The parameters are given for all the atomic species encountered in the CSD together with the instructions for their use.     

Growth,Structural and Microtopographical Studies of Calcium Iodate,Monohydrate Crystals Grown in Silica Gel

Single crystals of calcium iodate, monohydrate [Ca(IO₃)₂, H₂O] have been grown by gel technique. Prismatic, prismatic pyramidal, needle shaped and hopper crystals were obtained. These crystals were also grown by doping impurities such as copper and iron. Kinetics of growth parameters was investigated. Structural analysis was carried out by using X‐ray powder diffraction method. Microtopographical study of the habit faces, such as prismatic and pyramidal, of as grown crystals was carried out. Some surface structures are reported. These crystals were etched by various etchants and appropriate etchant is reported.     

Formation of quasi-ordered structures on the surface of strontium titanate in a plasma field

The X-ray diffraction and X-ray spectroscopic properties of strontium titanate single crystals and their surface exposed to plasma have been investigated. Both undoped SrTiO₃ crystals and crystals containing impurity ions of the iron or lanthanum groups have been analyzed. Data on the plasma-induced formation of ordered crystallites on the sample surface were obtained by electron and atomic force microscopy. The crystallites are from 10^?7 to 10^?9 m in size and their hypothetical orientation [321] is independent of the sample orientation and irradiation dose.