Morphology prediction of crystals grown in the presence of impurities and solvents — An evaluation of the state of the art

Computational methods enable to calculate relative face growth rates and crystal shape from structural information alone. Even if these models are sufficient for the calculation of the habit of a vapor grown crystal, most of them fail to correctly reproduce the habit of crystal growth from solution. In recent years, new approaches have been proposed based on the substitution of additive molecules in the crystal lattice or on the surface of the crystal. The new computer-based approaches provide a fundamental understanding of processes of crystal growth from solution. The number of methods proposed in morphology prediction is enormous. Herein, an overview of these methods and approaches is provided.     

An analysis of the applicability of the Scheil equation in the determination of segregation in monocrystals of the manganese-zinc ferrites Mn1?xZnxFe2O4

Theoretical assumptions concerning the segregation phenomenon of alloying components during formation of monocrystals of the manganese-zinc ferrite Mn_{1 x}Zn_xFe₂O₄ have been presented. Taking into account the case of the unidirectional solidification of the above ferrite by means of the Bridgman furnace, which is working in:

• Closed system.
• Open system, with adding of the pure component (melting at an elevated temperature).
• Open system, with adding of ferrite of a nominal composition.
• The method for calculation of alloying components segregation has been analysed. A possibility of modelling the segregation by means of the choice of the size of the melting zone has been considered for a given monocrystal.

     

Mathematical analysis of the reaction–diffusion of water in glass tubes

The diffusion and reaction of water with glass tubes are mathematically analyzed. A general mathematical model is developed that takes into account the absorption of molecular water from the vapour phase on to the glass tube surface, its subsequent diffusion, and both the forward and backward reactions of formation of the silanol groups. The general solutions are obtained numerically while analytical solutions are obtained for special cases of small time or fast reaction. An approximate integral solution is obtained for the latter and it is shown that the equilibrium model with fast reaction can be cast into a simple yet accurate algebraic form which is easy to implement. The models are applied to few cases of practical importance to optical fiber processing.     

Investigation of the phase diagram KCl?BaCl2 in the region of solid solutions with the base of KCl

This paper is concerned with the determination of the lines of maximum solubility of the phase diagram for the system KCl BaCl₂ in the region of solid solutions with the base of KCl by the method of light scattering. The results are discussed in terms of the theory of dilute solutions of solid electrolytes. The enthalpy of solution Ψ = 0.64 eV and the change of vibrational entropy ΔS/K = 1.9 are defined also.     

Application of time–frequency wavelet analysis in the reflectometry of thin films

Crystallography Reports - The application of time–frequency wavelet analysis for solving the reflectometry inverse problem is considered. It is shown that a simultaneous transform of specular...     

X-ray diffraction analysis on the structure of the glasses in the system PbOSiO2

The structures of PbO·SiO₂ and 2PbO·SiO₂ glasses have been analyzed by use of X-ray diffraction data and pair function method. For PbO·SiO₂ glass, a model consisting of chains of PbO₃ pyramids and silicate chains showed good agreement with the observed RDF. For 2PbO·SiO₂ glass, the present authors reported previously a model in which chains of PbO₃ pyramids are connected with SiO₄ tetrahedra, while the chromatographic analyses of silicate anions by Götz et al. and Smart et al. showed that silicate anions are distributed from monomer to polymer in the glass. We reexamined the structure of this glass referring to these results. Three representative models containing isolated SiO₄, Si₄O₁₂ rings and (SiO₃)_n chains respectively as well as PbO₃ chains were constructed and the RDFs were calculated with changing structure parameters. These three models showed satisfactory agreement with the observed data, showing that silicate anions are distributed from monomer to polymer in 2PbO·SiO₂ glass and an increase of SiO₂ content leads to polymerization of silicate anions to longer chains up to PbO·SiO₂ composition, while the chains of PbO₃ pyramids remain unchanged.     

Use of conduction models in the study of “low temperature” carbons

The frequency (10-10⁸ Hz) and temperature (100–400 K) dependence of the ac conductivity of anthracene carbons is explained within two theoretical models. The properties of carbon heat treated up to 600°C are correctly explained by means of a model where the current flow is due to electron hops over a potential barrier between localized sites.The conductivity of the carbon heat-treated up to 650°C is interpreted using a theory proposed by Mott and Davis. The spatial densities of states are determined in both cases.     

Measurement of Singlet Exciton Diffusion Coefficient in the C′-Direction in Crystalline Naphthalene

Abstract

The diffusion coefficient of singlet excitons in the c¹ direction in crystalline naphthalene has been deduced from the temporal analysis of fluorescence quenching at the surface by an Al layer, D_C ¹ = 5 × 10^?5 cm² s^?l, corresponding to a diffusion length A_C ¹ = 230 Å.     

Formation of glass in the GeSiS system

The formation of glass in the GeSiS system was investigated. After synthesis of material with the general formula Ge_1?xSi_xS_y, where x was chosen to be 0.05, 0.1, 0.2, 0.3 and y was in the range 1.28–3.6, cylindrical samples were prepared and used for the characterization of glass by means of DTA. It was found that the substitution of germanium with silicon does not lead to any expressive change of the glass transition temperature, crystallization and the onset of melting.     

Effect of the Ile222Thr Missense Mutation in SsoIF2γ on the Affinity of γ and β Subunits of aIF2

Crystallography Reports - Translation initiation factors 2 from eukaryotes (eIF2) and archaea (аIF2) mediate the delivery of charged initiator tRNA (Met-tRNAiMet) to the small ribosomal...     

On the position of the upper limit temperature of homogeneous nucleation of precipitates in low concentrated Al?Zn alloys

The upper limit temperature T_hn of the onset of homogeneous nucleation of Guinier-Preston (GP) zones was determined for three Al Zn alloys with xZn = 4.5, 6.0 and 8.0 at.% by SAXS investigations (cooling from the range of homogeneity to various temperatures T_a and ageing at T_a). The results are T_hn = (95 ± 3) °C for xZn = 4.5 at.%, (118 ± 3) °C (6.0 at.%) and (154 ± 3) °C (8.0 at.%), respectively. The obtained results fit well the data known for the alloys with higher contents of Zn. It is stressed that one has to distinguish between T_hn, determined by isothermal measurements after a direct quench or cooling to the respective T_a, and the upper limit temperature T_rhn of the onset of the rapid homogeneous nucleation of GP zones (continuous cooling).     

Modeling Disorder in the Crystal Structure of the α Polymorph of Alq<Subscript>3</Subscript>

Abstract  

Alq₃, tris(quinolin-8-olato)aluminum(III) is used in the electron transport and/or electron-injecting layer in multilayer organic light-emitting diode device structures. In recent years, five crystalline phases (α, β, γ, δ, and ε) of Alq₃ have been identified. A structure of the α form, containing the meridional isomer, has been reported in literature based on powder XRD data. Single crystals of α Alq₃ have been found to have essentially the same unit cell parameters [triclinic, space group P [`1]P \bar {1}, a = 6.2455(10) ?, b = 12.8710(18) ?, c = 14.739(3) ?, α = 69.890(6)°, β = 89.464(5)°, and γ = 82.520(13)°] as reported previously from powder XRD: triclinic, space group P [`1]P \bar {1}, a = 6.2586(8) ?, b = 12.914(2) ?, c = 14.743(2) ?, α = 109.66(1)°, β = 89.66(1)°, and γ = 97.68(1)°. The single-crystal XRD structure for α Alq₃, however, appeared to be present mostly as the facial isomer, with a high degree of disorder. Although the structure obtained by single-crystal XRD appears to be predominantly or entirely facial, various spectroscopy results (particularly NMR) are more consistent with a meridional composition. To resolve the α Alq₃ isomerism contradiction, we have reconsidered the structural conclusions that were drawn from the single crystal XRD. Based on modeling results, the hypothesis is that α Alq₃ could be a disordered analog of ε Alq_3, with meridional conformation.     

On the origin of the high Kerr coefficient measured in thallium–zinc–tellurite glasses

Measurements of Kerr electrooptical sensitivity of several zinc–thallium–tellurite glasses are presented, and composition dependence of Kerr sensitivity is compared with the dependence of the second harmonic generation efficiency collected for optically poled TeO₂–TlO_0.5–ZnO glasses. These data being analyzed jointly with Raman measurements data allowed us to conclude that the high electrooptical Kerr coefficient and nonlinearity of Tl₂O–ZnO–TeO₂ glasses, and their sharp increase with augmenting concentration of thallium oxide TlO_0.5 above 15% should be attributed to the presence of Tl⁺ cations having very high non-linear polarizability most likely related to their electronic lone pairs.     

Sensitivity of the photo-darkening effect in CuAsSe glasses

When CuAsSe glasses are irradiated, they exhibit higher concentrations of darkening than AsSe glasses. Since darkening depends on the composition, the darkening centers in CuAsSe glasses to be of the same kind as those in AsSe glasses, i.e. arsenic clusters. Concerning the kinetics of erasing, it was found that the activation energy and the rate constant of erasing in CuAsSe are almost equal to those in AsSe glasses, but for the kinetics of darkening, it was found that the activation energy of darkening is equal to that of AsSe but α₀, which is proportional to the number of latent darkening centers, and the darkening rate constant k₁ are about twice as high as the corresponding constants of AsSe glasses. This may be the reason for the greater darkening in CuAsSe glasses. The high value of α₀ was attributed to the generation of more AsAs bonds on the addition of Cu to the AsSe glass network. The high value of k₁ was attributed to the increase in efficiency of photo-decomposition because of the many impurity levels in the band gap and also because of the narrow optical energy gap in the CuAsSe glasses.     

Experimental Solution of the Local Field Problem in Uniaxial Liquid Crystals†

A method of experimental determination of the Lorentz-factor tensor in uniaxial liquid crystals is suggested. The specific features of the local field tensor of the light wave in a nematic liquid crystal with low optical anisotropy have been investigated experimentally. Anisotropy of the local field and Lorentz-factor tensors has been found to decrease with the decreasing optical and molecular-optical anisotropies. These results appear to contradict the existing polarization theories of liquid crystals. The local field problem in cholesteric liquid crystals has been considered. A new approach to the local field problem in uniaxial liquid crystals with arbitrary optical anisotropy is developed and the experimental results are explained.     

Structural aspects of thermal instability of polytypes in the Co?C system

The stability of the irregular long-period structures being formed in Co C alloys during β → α transformation has been studied according to the carbon content. In the concentration range 0.2 to 1.2 at.% C the type of the short-range order concerning the atomic layer stacking sequence remains unaffected on subsequent cooling of the alloy, whereas the α-phase crystalline structure of the alloys with the carbon content of 1.3 to 2.17% C suffers polytype transformation. The transition from one polytype structure to another is found to be due to the decrease in length of the cubic-type stacking sequences.     

Inclusion Compounds of Plant Growth Regulators in Cyclodextrins. Part VI. Study of the Inclusion Compound of MCPA in β-Cyclodextrin by X-Ray Crystallography

Abstract  

The structure of the 4-chloro-2-methylphenoxyacetic acid (MCPA) inclusion compound in β-Cyclodextrin (β-CD) has been investigated by X-ray crystallography. The inclusion complex crystallizes in the P2₁ space group with unit cell dimensions a = 15.860(2) ?, b = 24.275 (5) ?, c = 19.334(6) ? and β = 108.80(3)°. Its asymmetric unit contains two β-CD molecules which host two disordered MCPA guest molecules (2:2 host:guest stoichiometry) occupying overall five sites. It also contains 16.13 water molecules distributed over 36 sites. One water molecule is entrapped inside the dimeric cavity, forming a hydrogen bond with the chlorine atom of a guest. The two complexes of the asymmetric unit are located alongside and they form head-to-head dimers with the symmetry related complexes by the 2-fold screw axis (b-axis). The dimers form channels developed along the a-axis.