The content calculation of hexagonal phase inclusions in cubic GaN films on GaAs(001) substrates grown by metalorganic chemical vapor deposition

Cubic GaN(c-GaN) films are grown on GaAs(001) substrates by metalorganic chemical vapor deposition (MOCVD). Two GaN samples were grown with different buffer layer, the deposition time of each was 1 and 3 min, respectively. 4-circle X-ray double crystal diffraction (XRDCD) was used to study the secondary crystallographic phases presented in the c-GaN films. The phase composition of the epilayers was determined by X-ray reciprocal space mapping. The intensities of the c-GaN(002) and h-GaN(10 (1) over bar 1) planes detected in the mapping were investigated by omega scans. The content of the hexagonal phase inclusions in the c-GaN films was calculated to about 1.6 and 7.9%, respectively. The thicker buffer layer is not preferable for growing high quality pure c-GaN films. (C) 2000 Elsevier Science S.A. All rights reserved.

A compact proton source for space simulation

A compact proton beam source for space simulation has been developed. A compact structure was designed in order to meet the special requirements of miniaturization. Some particular means have been adopted for improving the proton portion and beam transmission at a long distance. The experimental results showed that 8mA/80keV proton beam can be successfully obtained from this source at about 700W input microwave power.

Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis

A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HCF- and CF2- radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over tilde (1)A' state of HCF and (X) over tilde (2)A" state of HCF-, and (X) over tilde (1)A(1) state of CF2 and (X) over tilde B-2(1) state of CF2-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of HCF- and CF2- respectively. The theoretical spectra obtained by employing B3LYP/6-311 + G(2d,p) values are in excellent agreement with the observed ones. In addition, the equilibrium geometry parameters, R(CF) = 0.1475 +/- 0.0005 nm, of the (X) over tilde (2)A" state of HCF-, and r(FC) = 0.1425 +/- 0.0005 nm and angle(FCF) = 100.5 +/- 0.5degrees, of the (X) over tilde B-2(i) state of CF2-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. (C) 2003 Elsevier B.V. All rights reserved.

Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles

First principles calculations were performed to investigate the structural, elastic, and electronic properties of IrN2 for various space groups: cubic Fm-3m and Pa-3, hexagonal P3(2)21, tetragonal P4(2)/mnm, orthorhombic Pmmn, Pnnm, and Pnn2, and monoclinic P2(1)/c. Our calculation indicates that the P2(1)/c phase with arsenopyrite-type structure is energetically more stable than the other phases. It is semiconducting (the remaining phases are metallic) and contains diatomic N-N with the bond distance of 1.414 A. These characters are consistent with the experimental facts that IrN2 is in lower symmetry and nonmetallic. Our conclusion is also in agreement with the recent theoretical studies that the most stable phase of IrN2 is monoclinic P2(1)/c. The calculated bulk modulus of 373 GPa is also the highest among the considered space groups. It matches the recent theoretical values of 357 GPa within 4.3% and of 402 GPa within 7.8%, but smaller than the experimental value of 428 GPa by 14.7%. Chemical bonding and potential displacive phase transitions are discussed for IrN2. For IrN3, cubic skutterudite structure (Im-3) was assumed.

Structures and elastic properties of OsN2 investigated via first-principles density functional calculations

The structure, elastic, and electronic properties of OsN2 at various space groups: cubic Fm-3m, Pa-3, and orthorhombic Pnnm were studied by first-principles calculations based on density functional theory. Our calculation indicates that the structure in orthorhombic Pnnm phase is energetically more stable compared with cubic systems. It is metallic, mechanically stable and contains diatomic N-N units with the bond distance 1.418 A. These characters are consistent with experimental facts that OsN2 is orthorhombic and metallic. The calculated bulk modulus 394 GPa is also the highest among the considered space groups, slightly larger than previous value 358 GPa. The calculated elastic anisotropic factors and directional bulk modulus showed that OsN2 possess high elastic anisotropy.

Crystallization behaviors of n-nonadecane in confined space: Observation of metastable phase induced by surface freezing

Crystallization and phase transition behaviors of n-nonadecane in microcapsules with a diameter of about 5 mu m were studied with the combination of differential scanning calorimetry ( DSC) and synchrotron radiation X-ray diffraction ( XRD). As evident from the DSC measurement, a surface freezing monolayer, which is formed in the microcapsules before the bulk crystallization, induces a novel metastable rotator phase ( RII), which has not been reported anywhere else. We argue that the existence of the surface freezing monolayer decreases the nucleating potential barrier of the RII phase and induces its appearance, while the lower free energy in the confined geometry turns the transient RII phase to a " long- lived" metastable phase.

X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride

Crystal and molecular structure of (2.6-dipropylphenylamide) dimethyl (tetra-methyl cyclopentadienyl) silane titanium dichloride (I) was fully characterized by X-ray diffraction. The crystal is obtained from a mixture of ether/hexane as orthorhombic. with a = 12.658 (3) Angstrom. b = 16.62 (3) Angstrom. c = 11.760 (2) Angstrom. V = 2474.2 (9) Angstrom(3). Z = 4, space group Pnma. R = 0.0399; Componud I compose of the pi-bounded ring with its dimethylsilyl-dipropyl phenyl amido group and the two terminal chloride atoms coordinated to central metal to form a so-called constrained geometry catalyst (CGC) structure. The result of molecular mechanics (MM) calculations on compound I shows that bond lengths and bond angles from the MM calculation are comparable to the data obtained from the X-ray diffraction study. The relation of the structure of CGCs and their catalytic activity by MM calculations is also discussed.

Synthesis and crystal structure of [Nd(eta(6)-1,3,5-C6H3Me3)(AlCl4)(3)]( C6H6) and structural comparison of Ln(eta(6)-arene)(AlCl4)(3)

Reaction of NdCl3, with AlCl3 and mesitylene in benzene gives complex [Nd(eta (6)-1,3,5-C6H3Me3) (AlCl4)(3)] (C6H6) (1) which was characterized by elemental analysis, IR spectra, MS and X-lay diffractions. The X-ray determination indicates that 1 has a distorted pentagonal bipyramidal geometry and crystallizes in the monoclinic, space group P2(1)/n with a = 0.9586(2), b = 1.1717(5), c = 2.8966(7) nm, beta = 90.85 (2)degrees, V = 3.2529(6) nm(3), D-c = 1.573 g/cm(3), Z = 4. A comparison of bond parameters for all the reported Ln(eta (6)-Ar) (AlCl4)(3) complexes indicates that the bond distance of Ln-C is shortened with the increasing of methyl group on benzene and with the decreasing of radius of lanthanide ions.

The intermolecular coupling through space for stacked high spin molecules

Intermolecular ferromagnetic interactions in two stacking models for the dimer of high spin molecules are investigated by means of AM1-CI approach. It is shown that the stability of high spin ground state versus low spin state can be simply traced back to the number and the extent of atoms with reversed signs of pi-spin density in neighboring molecules coupled to each other in shortest distance.

MOLECULAR-GEOMETRY AND CHAIN ENTANGLEMENT - PARAMETERS FOR THE TUBE MODEL

The tube diameter in the reptation model is the distance between a given chain segment and its nearest segment in adjacent chains. This dimension is thus related to the cross-sectional area of polymer chains and the nearest approach among chains, without effects of thermal fluctuation and steric repulsion. Prior calculated tube diameters are much larger, about 5 times, than the actual chain cross-sectional areas. This is ascribed to the local freedom required for mutual rearrangement among neighboring chain segments. This tube diameter concept seems to us to infer a relationship to the corresponding entanglement spacing. Indeed, we report here that the critical molecular weight, M(c), for the onset of entanglements is found to be M(c) = 28 A/([R2]0/M), where A is the chain cross-sectional area and [R2]0 the mean-square end-to-end distance of a freely jointed chain of molecular weight M. The new, computed relationship between the critical number of backbone atoms for entanglement and the chain cross-sectional area of polymers, N(c) = A0,44, is concordant with the cross-sectional area of polymer chains being the parameter controlling the critical entanglement number of backbone atoms of flexible polymers.

陆地三分量三维地震勘探技术研究与应用

With the development of oil and gas field exploration, it becomes harder to search new reserves. So a higher demand of seismic exploration comes up. Now 3C3D seismic exploration technology has been applied in petroleum exploration domains abroad. Comparing with the traditional P-wave exploration, the seismic attributes information which provided by 3C3D seismic exploration will increase quickly. And it can derive various combined parameters. The precision of information about lithology, porosity, fracture, oil-bearing properties, etc which estimated by above parameters was higher than that of pure P-wave exploration. These advantages mentioned above lead to fast development of 3C3D seismic technology recently. Therefore, how to apply the technology in petroleum exploration field in China, how to obtain high quality seismic data, and how to process and interpret real data, become frontier topics in geophysical field nowadays, which have important practical significance in research and application. In this paper, according to the propagation properties of P-wave and converted wave, a study of 3C3D acquisition parameters design method was completed. Main parameters included: trace interval, shot interval, maximum offset, bin size, the interval of receiving lines, the interval of shooting lines, migration aperture, maximum cross line distance, etc. Their determination principle was given. The type of 3C3D seismic exploration geometry was studied. By calculating bin attributes and analyzing parameters of geometry, some useful conclusions were drawn. With the method in this paper, real geometries for continental lithology stratum gas reservoir and fractured gas reservoir were studied and determined. In the static method of multi-wave, the near surface P-wave, S-wave parameter investigation method has been advanced, and this method has been applied for the patent successfully; the near surface P-wave, S-wave parameter investigation method and the converted refraction wave first arrival static techniques have been integrally used to improve the effectiveness of converted wave static. In the aspect of converted wave procession, the rotation of horizontal component data, the calculation of converted wave common conversion bin, the residual static of converted wave, the velocity analysis of the common conversion point (CCP), the Kirchhoff pre-stack time migration of converted wave techniques have been applied for setting up the various 3C3D seismic data processing flows based on different geologic targets, and the high quality P-wave, converted-wave profiles have been acquired in the actual data processing. In the aspect of P-wave and converted-wave comprehensive interpretation, the thoughts and methods of using zero-offset S-wave VSP data to calibrate horizon have been proposed; the method of using P-wave and S-wave amplitude ratio to predict the areas of oil and gas enrichment has been studied; the method of inversion using P-wave combined with S-wave has been studied; the various P-wave, S-wave parameters(velocity ratio, amplitude ratio, poisson ratio) have been used to predict the depth, physical properties, gas-bearing properties of reservoirs; the method of predicting the continental stratum lithology gas reservoir has been built. The above techniques have all been used in various 3D3C seismic exploration projects in China, and the better effects have been gotten. By using these techniques, the 3C3D seismic exploration level has been improved.

库车坳陷-南天山盆山系统第三纪脆性构造研究

Study on the structural coupling relationship between basin and range is not only helpful to recognize the basin formation and evolution systematically, but also to guide petroleum exploration in the basin. As a late Paleozoic Orogen, the South Tianshan Mountains reactivated and uplifted rapidly during the Cenozoic, and led to the Mesozoic-Cenozoic considerable thick deposits in the Kuqa Depression. The researches of the dissertation were carried out in the Kuqa depression-South Tianshan M ountain s ystem, a nd t he b rittle m icrotectonics w. ere c hosen as t he m ost important object. Based on observations and measurements of the field, we made detailed investigations on the geometry and kinematics of this area, and analyzed the abutting and cutting relationships and relative sequence of many brittle structures, such as joint, shear fractures, faults and some small-scale structures related to them closely. According to those brittle fractures' relationships with stress, the nature and variation of regional palaeostress field during the Cenozoic were studied through inversion of fault slip data and inferring stress state from joint sequences. And the deformation time was estimated primarily via ESR dating of faulting. Results show that the stress field varies as well in times as in space. The maximal principal stress direction shifted from the vertical to the horizontal, and stress regime from weak extension to strong compression from the Paleogene to the Neogene regionally. During the late Neogene, the structural deformation of the South Tianshan and the basin-range boundary was dominated by near N-S extension, while near N-S compressive deformation in the interior of the Kuqa Depression. There exits obvious differential stress state from the north to the south. ESR dating of the faulting during the Cenozoic indicates that, the normal faulting in the north edge of the Kuqa Depression have been active all along from the Miocene to the early Pleistocene, but the thrusting and reverse faulting in the interior only been active from the Pliocene to the early Pleistocene. On the base of those geological data and some geophysical information and theoretical calculation results, we infer that, the different stress regime the basin-range system is ascribed to the vertical uplift of the Tianshan Mountain. It was the vertical uplift that lead to the gravity-driven gliding of thick layers lying on the faulted basement from the South Tianshan Mountain to the Kuqa depression, and to folding and thrusting in the interior and frontal of the Kuqa depression. Combining the structural evolution with petroleum geological conditions of the Kuqa Depression, we think that the strong compressive deformation of the Kuqa Depression during rapid uplifting of the Tianshan Mountains from the Pliocene to the early Pleistocene play crucial role in the structural trap formation and proliferous gas accumulation.

Distance Metric Between 3D Models and 3D Images for Recognition and Classification

Similarity measurements between 3D objects and 2D images are useful for the tasks of object recognition and classification. We distinguish between two types of similarity metrics: metrics computed in image-space (image metrics) and metrics computed in transformation-space (transformation metrics). Existing methods typically use image and the nearest view of the object. Example for such a measure is the Euclidean distance between feature points in the image and corresponding points in the nearest view. (Computing this measure is equivalent to solving the exterior orientation calibration problem.) In this paper we introduce a different type of metrics: transformation metrics. These metrics penalize for the deformatoins applied to the object to produce the observed image. We present a transformation metric that optimally penalizes for "affine deformations" under weak-perspective. A closed-form solution, together with the nearest view according to this metric, are derived. The metric is shown to be equivalent to the Euclidean image metric, in the sense that they bound each other from both above and below. For Euclidean image metric we offier a sub-optimal closed-form solution and an iterative scheme to compute the exact solution.

Fast Contour Matching Using Approximate Earth Mover's Distance

Weighted graph matching is a good way to align a pair of shapes represented by a set of descriptive local features; the set of correspondences produced by the minimum cost of matching features from one shape to the features of the other often reveals how similar the two shapes are. However, due to the complexity of computing the exact minimum cost matching, previous algorithms could only run efficiently when using a limited number of features per shape, and could not scale to perform retrievals from large databases. We present a contour matching algorithm that quickly computes the minimum weight matching between sets of descriptive local features using a recently introduced low-distortion embedding of the Earth Mover's Distance (EMD) into a normed space. Given a novel embedded contour, the nearest neighbors in a database of embedded contours are retrieved in sublinear time via approximate nearest neighbors search. We demonstrate our shape matching method on databases of 10,000 images of human figures and 60,000 images of handwritten digits.

A Study of Qualitative and Geometric Knowledge in Reasoning about Motion

Reasoning about motion is an important part of our commonsense knowledge, involving fluent spatial reasoning. This work studies the qualitative and geometric knowledge required to reason in a world that consists of balls moving through space constrained by collisions with surfaces, including dissipative forces and multiple moving objects. An analog geometry representation serves the program as a diagram, allowing many spatial questions to be answered by numeric calculation. It also provides the foundation for the construction and use of place vocabulary, the symbolic descriptions of space required to do qualitative reasoning about motion in the domain. The actual motion of a ball is described as a network consisting of descriptions of qualitatively distinct types of motion. Implementing the elements of these networks in a constraint language allows the same elements to be used for both analysis and simulation of motion. A qualitative description of the actual motion is also used to check the consistency of assumptions about motion. A process of qualitative simulation is used to describe the kinds of motion possible from some state. The ambiguity inherent in such a description can be reduced by assumptions about physical properties of the ball or assumptions about its motion. Each assumption directly rules out some kinds of motion, but other knowledge is required to determine the indirect consequences of making these assumptions. Some of this knowledge is domain dependent and relies heavily on spatial descriptions.