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61.
We employ a first-principles plane wave method with the
relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter
(HGH) scheme in the frame of DFT to calculate
the equilibrium lattice parameters and the thermodynamic properties of
AlB2 compound with hcp structure. The obtained lattice parameters are in
good agreement with the available experimental data and those calculated by
others. Through the quasi-harmonic Debye model, obtained successfully are
the dependences of the
normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized
primitive cell volume V/V0 on pressure P, the variation of the thermal
expansion α with pressure P and temperature T, as well as the Debye
temperature \ThetaD and the heat capacity CV on pressure P and
temperature T. 相似文献
62.
63.
5‐Amino‐4‐methyl‐2‐phenyl‐6‐substitutedfuro[2,3‐d]pyrimidines ( 2a‐c ) were reacted with 2,5‐dimethoxytetrahydrfuran to afford the pyrrolyl derivatives 3a‐c . Compound 3a was chosen as intermediate for the synthesis of poly fused heterocycles incorporated furopyrimidines moiety 4–11 . Some of the synthesized compounds were screened for their antibacterial and antifungal activities. 相似文献
64.
Gang Wang Xiulin Zhu Zhenping Cheng Jian Zhu 《Journal of polymer science. Part A, Polymer chemistry》2006,44(9):2912-2921
A series of (di)picolinic acids and their derivates are investigated as novel complexing tridentate or bidentate ligands in the iron‐mediated reverse atom transfer radical polymerization of methyl methacrylate in N,N‐dimethylformamide at 100 °C with 2,2′‐azobisisobutyrontrile as an initiator. The polymerization rates and polydispersity indices (1.32–1.8) of the resulting polymers are dependent on the structures of the ligands employed. Different iron complexes may be involved in iron‐mediated reverse atom transfer radical polymerization, depending on the type of acid used. 1H NMR spectroscopy has been used to study the structure of the resulting polymers. Chain‐extension reactions have been performed to further confirm the living nature of this catalytic system. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 2912–2921, 2006 相似文献
65.
Qipeng Guo Fei Chen Ke Wang Ling Chen 《Journal of Polymer Science.Polymer Physics》2006,44(21):3042-3052
An amphiphilic poly(ethylene oxide)‐block‐poly(dimethylsiloxane) (PEO–PDMS) diblock copolymer was used to template a bisphenol A type epoxy resin (ER); nanostructured thermoset blends of ER and PEO–PDMS were prepared with 4,4′‐methylenedianiline (MDA) as the curing agent. The phase behavior, crystallization, hydrogen‐bonding interactions, and nanoscale structures were investigated with differential scanning calorimetry, Fourier transform infrared spectroscopy, transmission electron microscopy, and small‐angle X‐ray scattering. The uncured ER was miscible with the poly(ethylene oxide) block of PEO–PDMS, and the uncured blends were not macroscopically phase‐separated. Macroscopic phase separation took place in the MDA‐cured ER/PEO–PDMS blends containing 60–80 wt % PEO–PDMS diblock copolymer. However, the composition‐dependent nanostructures were formed in the cured blends with 10–50 wt % PEO–PDMS, which did not show macroscopic phase separation. The poly(dimethylsiloxane) microdomains with sizes of 10–20 nm were dispersed in a continuous ER‐rich phase; the average distance between the neighboring microdomains was in the range of 20–50 nm. The miscibility between the cured ER and the poly(ethylene oxide) block of PEO–PDMS was ascribed to the favorable hydrogen‐bonding interaction. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 3042–3052, 2006 相似文献
66.
Natural populations, whose generations are non-overlapping, can be modelled by difference equations that describe how the populations evolve in discrete time-steps. In the 1970s ecological research detected chaos and other forms of complex dynamics in simple population dynamics models, initiating a new research tradition in ecology. However, in former studies most of the investigations of complex population dynamics were mainly concentrated on single populations instead of higher dimensional ecological systems. This paper reports a recent study on the complicated dynamics occurring in a class of discrete-time models of predator–prey interaction based on age-structure of predator. The complexities include (a) non-unique dynamics, meaning that several attractors coexist; (b) antimonotonicity; (c) basins of attraction (defined as the set of the initial conditions leading to a certain type of an attractor) with fractal properties, consisting of pattern of self-similarity and fractal basin boundaries; (d) intermittency; (e) supertransients; and (f) chaotic attractors. 相似文献
67.
Efficient measurement of the performance index (the distance of a loading parameter from the voltage collapse point) is one of the key problems in power system operations and planning and such an index indicates the severity of a power system with regard to voltage collapse. There exist many interesting methods and ideas to compute this index. However, some successful methods are not yet mathematically justified while other mathematically sound methods are often proposed directly based on the bifurcation theory and they require the initial stationary state to be too close to the unknown turning point to make the underlying methods practical.This paper first gives a survey of several popular methods for estimating the fold bifurcation point including the continuation methods, bifurcation methods and the test function methods (Seydel's direct solution methods, the tangent vector methods and the reduced Jacobian method) and discuss their relative advantages and problems. Test functions are usually based on scaling of the determinant of the Jacobian matrix and it is generally not clear how to determine the behaviour of such functions. As the underlying nonlinear equations are of a particular type, this allows us to do a new analysis of the determinants of the Jacobian and its submatrices in this paper. Following the analysis, we demonstrate how to construct a class of test functions with a predictable analytical behaviour so that a suitable index can be produced. Finally, examples of two test functions from this class are proposed. For several standard IEEE test systems, promising numerical results have been achieved. 相似文献
68.
69.
Bo Jin Xi Wang Jing Chen Feng Zhang Xinli Cheng Zhijun Chen 《Applied Surface Science》2006,252(16):5627-5631
The oxidation of SiGe film epitaxial grown on top of SOI wafers has been studied. These SiGe/SOI samples were oxidized at 700, 900, 1100 °C. Germanium atoms were rejected from SiGe film to SOI layer. A new Si1−xGex (x is minimal) layer formed at SiGe/Si interface. As the germanium atoms diffused, the new Si1−xGex (x is minimal) layer moved to Si/SiO2 interface. Propagation of threading dislocation in SiGe film to SOI substrate was hindered by the new SiGe/Si interface. Strain in SOI substrate transferred from SiGe film was released through dislocation nucleation and propagation inner. The relaxation of SiGe film could be described as: strain relaxed through strain equalization and transfer process between SiGe film and SOI substrates. Raman spectroscopy was used to characterize the strain of SiGe film. Microstructure of SiGe/SOI was observed by transmission electron microscope (TEM). 相似文献
70.
Theoretical and experimental investigations on the performance of micro-perforated -panel absorbers are reviewed in this paper. By reviewing recent research work, this paper reveals a relationship between the maximum absorption coefficient and the limit of the absorption frequency bandwidth. It has been demonstrated that the absorption frequency bandwidth can be extended up to 3 or 4 octaves as the diameters of the micro-holes decrease. This has become possible with the development of the technologies for manufacturing micro-perforated panels, such as laser drilling, powder metallurgy, welded meshing and electro-etching to form micrometer order holes. In this paper, absorption characteristics of such absorbers in random fields and in high sound intensity are discussed both theoretically and experimentally. A new absorbing structure based on micro-perforated-panel absorbers demonstrate experimentally high sound absorption capability. This review shows that the micro-perforated-panel absorber has potentials to be one of ideal absorbing materials in the 21st century. 相似文献