Structural relaxation and chain dynamics in polymer melts : a computational investigation on the role of the intramolecular barriers

149 p. : il. col.

Experimental investigation of Very-High-Cycle Fatigue behavior for a structural steel

Very-High-Cycle Fatigue (VHCF) test for a medium carbon structural steel (40Cr) has been performed and a stepwise S-N curve was obtained by employing cantilever-type rotary bending fatigue machine with hourglass shape specimen. The S-N curve was well explained as a combination of curves for surface-induced fracture and interior inclusion-induced fracture with fish-eye patterns. The morphology of the fish-eye pattern was illustrated in order to clarify subsurface crack initiation and propagation behavior.

Investigation of the effect of fluoride ions introduction on structural, OH- content and up-conversion luminescence properties in Er3+-doped heavy metal oxide glasses

Effect of fluoride ions introduction on structural, OH- content and up-conversion luminescence properties in Er3+-doped heavy metal oxide glasses have been investigated. Structure was investigated, indicating that fluoride has an important influence on the phonon density, maximum phonon energy of host glasses. With increasing fluoride content, the up-conversion luminescence intensity and quantum efficiencies increase notably, which could not be explained only by the maximum phonon energy change of host glasses. Our results show that, with the introduction of PbF2, the decrease of phonon density and OH- content contributes more to the enhanced up-conversion emissions than that of maximum phonon energy. (c) 2005 Elsevier B.V. All rights reserved.

Investigation on the structural origin of n-type conductivity in InN films

This work presents a study of the correlation between the electrical properties and the structural defects in nominally undoped InN films. It is found that the density of edge-type threading dislocations (TDs) considerably affects the electron concentration and mobility in InN films. The Hall-effect measured electron concentration increases, while the Hall mobility decreases with the increase in the edge-type TD density. With the combination of secondary ion mass spectrometry and positron annihilation analysis, we suggest that donor-type point defects at the edge-type TD lines may serve as dominant donors in InN films and affect the carrier mobility.

Structural and optical investigation of Mn-doped ZnS nanocrystals

Using a solution-based chemical method, we have prepared ZnS nanocrystals doped with high concentration of Mn2+. The X-ray diffraction analysis confirmed a zinc blende structure. The average size was about 3 nm. Photoluminescence spectrum showed room temperature emission in the visible spectrum, which consisted of the defect-related emission and the T-4(1)-(6)A(1) emission of Mn2+ ions. Compared with the undoped sample, the luminescence of the ZnS:Mn sample is enhanced by more than an order of magnitude, which indicated that the Mn2+ ions can efficiently boost the luminescence of ZnS nanocrystals.

Correlation of structural and optical investigation of InGaAs/InAlAs quantum cascade laser

Double X-ray diffraction has been used to investigate InGaAs/InAlAs quantum cascade (QC) laser grown on InP substrate by molecule beam epitaxy, by means of which, excellent lattice matching, the interface smoothness, the uniformity of the thickness and the composition of the epilayer are disclosed. What is more, these results are in good agreement with designed value. The largest lattice mismatch is within 0.18% and the intersubband absorption wavelength between two quantized energy levels is achieved at about lambda = 5.1 mum at room temperature. At 77 K, the threshold density of the QC laser is less than 2.6 kA/cm(2) when the repetition rate is 5 kHz and the duty cycle is 1%. (C) 2003 Elsevier Science B.V. All rights reserved.

Correlated structural and optical investigation of terbium-doped zinc oxide nanocrystals

Tb3+-doped zinc oxide nanocrystals with a hexagonal wurzite structure were successfully prepared by reaction between Zn-O-Tb precursors and LiOH in ethanol. Good incorporation of Tb3+ in ZnO nanocrystals is proved by XRD, FTIR, PL and PLE measurements. The presence of acetate complexes to zinc atoms on particle surfaces is disclosed by FTIR results. Emission from both Tb3+ ions and surface states in ZnO matrix, as well as their correlation were observed. The luminescence mechanism is discussed. (C) 2000 Elsevier Science B.V. All rights reserved.

Investigation on the strain relaxation of InGaN layer and its effects on the InGaN structural and optical properties

The evolution of strain and structural properties of thick epitaxial InGaN layers grown on GaN with different thicknesses are investigated. It is found that, with increase in InGaN thickness, plastic relaxation via misfit dislocation generation becomes a more important strain relaxation mechanism. Accompanied with the relaxation of compressive strain, the In composition of InGaN layer increases and induces an apparent red-shift of the cathodoluminescence peak of the InGaN layer. On the other hand, the plastic relaxation process results in a high defect density, which degrades the structural and optical properties of InGaN layers. A transition layer region with both strain and In composition gradients is found to exist in the 450-nm-thick InGaN layer.

Investigation of high cycle and Very-High-Cycle Fatigue behaviors for a structural steel with smooth and notched specimens

The high cycle and Very-High-Cycle Fatigue (VHCF) properties of a structural steel with smooth and notched specimens were studied by employing a rotary bending machine with frequency of 52.5 Hz. For smooth specimens, VHCF failure did occur at fatigue cycles of 7.1 x 10(8) with the related S-N curve of stepwise tendency. Scanning Electron Microscopy (SEM) was used for the observations of the fracture surfaces It shows that for smooth specimens the crack origination is surface mode in the failure regime of less than 10(7) cycles While at VHCF regime, the material failed from the nonmetallic inclusion lies in the interior of material, leading to the formation of fisheye pattern. The dimensions of crack initiation region were measured and discussed with respect to the number of cycles to failure. The mechanism analysis by means of low temperature fracture technique shows that the nonmetallic inclusion in the interior of specimen tends to debond from surrounding matrix and form a crack. The crack propagates and results to the final failure. The stress intensity factor and fatigue strength were calculated to investigate the crack initiation properties. VHCF study on the notched specimens shows that the obtained S-N curve decreases continuously. SEM analysis reveals that multiple crack origins are dominant on specimen surface and that fatigue crack tends to initiate from the surface of the specimen. Based on the fatigue tests and observations, a model of crack initiation was used to describe the transition of fatigue initiation site from subsurface to surface for smooth and notched specimens. The model reveals the influences of load, grain size, inclusion size and surface notch on the crack initiation transition. (C) 2010 Elsevier Ltd. All rights reserved

First principles investigation on the structural, mechanical and electronic properties of OsC2

The structural, mechanical and electronic properties Of OsC2 were investigated by use of the density functional theory. Seven structures were considered, i.e., orthorhombic Cmca (No. 12, OsSi2), Pmmn (No. 59, 002) and Pnnm (No. 58, OsN2); tetragonal P4(2)/mnm (No. 136, OsO2) and 14/mmm (No. 139, CaC2); cubic Fm-3m (No. 225, CaF2) and Pa-3 (No. 205, PtN2). The results indicate that Cmca in OsSi2 type structure is energetically the most stable phase among the considered structures. It is also stable mechanically. OsC2 in Pmmn phase has the largest bulk modulus 319 GPa and shear modulus 194 GPa. The elastic anisotropy is discussed. (C) 2009 Elsevier B.V. All rights reserved.

Structural and biological investigation of ferrocene-substituted 3-methylidene-1,3-dihydro-2H-indol-2-ones

The Knoevenagel condensation of 1,3-dihydro-2H-indol-2-one with ferrocene carboxaldehyde afforded an approximate 2:1 mixture of the geometrical isomers (E)- and (Z)-3-ferrocenylmethylidene-1,3-dihydro-2H-indol-2-one respectively in an overall 67% yield; the air and solution-stable isomers were readily separated by preparative thin layer chromatography and their structures were unequivocally elucidated in solution, by (1)H NMR spectroscopy, and in the solid phase, by X-ray crystallography; both isomers of displayed in vitro toxicity against B16 melanoma and Vero cell lines in the micromolar range and inhibited the kinase VEGFR-2 with IC(50) values of ca. 200 nM.

A structural and electrochemical investigation of 1-alkyl-3-methylimidazollum salts of the nitratodioxouranate(VI) anions [{UO2(NO3)(2)}(2)(mu(4)-C2O4)](2-), [UO2(NO3)(3)](-), and [UO2(NO3)(4)](2-)

The properties of the 1-butyl-3-methylimidazolium salt of the dinuclear mu(4)-(O,O,O',O'-ethane-1,2-dioato)bis[bis-(nitrato-O,O)dioxouranate(VI)] anion have been investigated using electrochemistry, single-crystal X-ray crystallography, and extended X-ray absorbance fine structure spectroscopy: the anion structures from these last two techniques are in excellent agreement with each other. Electrochemical reduction of the complex leads to the a two-electron metal-centered reduction of U(VI) to U(IV), and the production Of UO2, or a complex containing UO2. Under normal conditions, this leads to the coating of the electrode with a passivating film. The presence of volatile organic compounds in the ionic liquids 1-alkyl-3-methylimidazolium nitrate (where the 1-alkyl chain was methyl, ethyl, propyl, butyl, pentyl, hexyl, dodecyl, hexadecyl, or octadecyl) during the oxidative dissolution of uranium(IV) oxide led to the formation of a yellow precipitate. To understand the effect of the cation upon the composition and structure of the precipitates, 1-alkyl-3-methylimidazolium salts of a number of nitratodioxouranate(VI) complexes were synthesized and then analyzed using X-ray crystallography. It was demonstrated that the length of the 1-alkyl chain played an important role, not only in the composition of the complex salt, but also in the synthesis of dinuclear anions containing the bridging mu(4)-(O,O,O',O'-ethane-1,2-dioato), or oxalato, ligand, by protecting it from further oxidation.