First-principles LDA plus U and GGA plus U study of neptunium dioxide

We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon-dispersion curves of NpO2. The local-density approximation+U and the generalized gradient approximation+U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Np 5f electrons. By choosing the Hubbard U parameter around 4 eV, the orbital occupancy characters of Np 5f and O 2p are in good agreement with recent experiments [A. Seibert, T. Gouder, and F. Huber, J. Nucl. Mater. 389, 470 (2009)]. Comparing to our previous study of ThO2, we note that stronger covalency exists in NpO2 due to the more localization behavior of 5f electrons of Np in line with the localization-delocalization trend exhibited by the actinides series.

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH2 and Th4H15) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th-H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH2 and Th4H15 are different due to their different hydrogen concentration. It is found that while in ThH2 about 1.5 electrons transfer from each Th atom to H, in Th4H15 the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH2 accords well with experiments. In addition we show that ThH2 in the fluorite phase is mechanically and dynamically unstable.

Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations

The electronic structure, elastic constants, Poisson's ratio, and phonon dispersion curves of UC have been systematically investigated from the first-principles calculations by the projector-augmented-wave (PAW) method. In order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the local density approximation (LDA) + U and generalized gradient approximation (GGA) + U formalisms for the exchange correlation term. We systematically study how the electronic properties and elastic constants of UC are affected by the different choice of U as well as the exchange-correlation potential. We show that by choosing an appropriate Hubbard U parameter within the GGA + U approach, most of our calculated results are in good agreement with the experimental data. Therefore. the results obtained by the GGA + U with effective Hubbard parameter U chosen around 3 eV for UC are considered to be reasonable. (C) 2009 Elsevier B.V. All rights reserved.

Raman scattering of folded acoustic phonons in self-assembled Si/Ge dot superlattices

Self-assembled Si/Ge dot multilayers with small, uncorrelated dots fabricated by molecular beam epitaxy in the Stranski-Krastanov growth mode are studied by Raman scattering of folded longitudinal acoustic (FLA) modes. The FLA Raman spectra are analyzed and modeled with respect to mode frequencies and the spectral envelope of mode intensities. The deduced average superlattice properties are consistent with results from atomic force microscopy. The simple Rytov model used for Si/Ge layer structures reproduces very well the frequencies of the FLA modes up to 150 cm(-1). The nonlinearity of phonon dispersion curves in bulk Si for large momenta, however, becomes important for modeling the higher frequencies of observed FLA modes up to 22nd order. The effective dot layer width and an activation energy for thermal intermixing of 2.1+/-0.2 eV are determined from the spectral envelopes of FLA mode intensities of as-grown and annealed Si/Ge dot multilayers. (C) 2004 American Institute of Physics.

Comparative Raman scattering studies of GaAs/AlxGa1-xAs and AlxGa1-xAs/AlAs superlattices

The room-temperature Raman scattering studies of longitudinal optic phonons in AlAs/AlxGa1-xAs and GaAs/AlxGa1-xAs short-period superlattices with different layer thicknesses were reported. The AlAs LO modes confined in AlAs layers and GaAs-like LO modes confined in AlxGa1-xAs layers were observed in AlAs/AlxGa1-xAs superlattices under off-resonance conditions. And the GaAs LO modes confined in GaAs layers and AlAs-like LO modes confined in AlxGa1-xAs layers were observed in GaAs/AlxGa1-xAs superlattices. In addition, the AlAs interface mode in AlAs/AlxGa1-xAs was also observed under near-resonance conditions. Based on the linear chain mode, the frequencies of confined LO modes measured by Raman scattering were unfolded according to q=m/(n+1)(2 pi/a(0)) by which the dispersion curves of AlAs-like and GaAs-like LO phonons in AlxGa1-xAs mixed crystal were obtained.

Electronic states and magnetotransport in quantum waveguides with nonuniform magnetic fields

The electronic states and magnetotransport properties of quantum waveguides (QW's) in the presence of nonuniform magnetic fields perpendicular to the QW plane are investigated theoretically. It is found that the magnetoconductance of those structures as a function of Fermi energy exhibits stepwise variation or square-wave-like oscillations, depending on the specific distributions (both in magnitude and direction) of nonuniform magnetic fields in QW's. We have investigated the dual magnetic strip structures and three magnetic strip structures. The character of the magnetotransport is closely related to the effective magnetic potential and the energy-dispersion spectrum of electron in the structures. It is found that dispersion relations seem to be combined by different sets of dispersion curves that belong to different individual magnetic subwaveguides. The magnetic effective potential leads to the coupling of states and the substantial distortion of the original dispersion curves at the interfaces in which the abrupt change of magnetic fields appears. Magnetic scattering states are created. Only in some three magnetic strip structures, these scattering states produce the dispersion relations with oscillation structures superimposed on the bulk Landau levels. It is the oscillatory behavior in dispersions that leads to the occurrence of square-wave-like modulations in conductance.

青藏高原及邻区面波频散反演--岩石圈-软流层体系结构研究

The Qinghai-Tibet Plateau lies in the place of the continent-continent collision between Indian and Eurasian plates. Because of their interaction the shallow and deep structures are very complicated. The force system forming the tectonic patterns and driving tectonic movements is effected together by the deep part of the lithosphere and the asthenosphere. It is important to study the 3-D velocity structures, the spheres and layers structures, material properties and states of the lithosphere and the asthenosphere for getting knowledge of their formation and evolution, dynamic process, layers coupling and exchange of material and energy. Based on the Rayleigh wave dispersion theory, we study the 3-D velocity structures, the depths of interfaces and thicknesses of different layers, including the crust, the lithosphere and the asthenosphere, the lithosphere-asthenosphere system in the Qinghai-Tibet Plateau and its adjacent areas. The following tasks include: (1)The digital seismic records of 221 seismic events have been collected, whose magnitudes are larger than 5.0 over the Qinghai-Tibet Plateau and its adjacent areas. These records come from 31 digital seismic stations of GSN , CDSN、NCDSN and part of Indian stations. After making instrument response calibration and filtering, group velocities of fundamental mode of Rayleigh waves are measured using the frequency-time analysis (FTAN) to get the observed dispersions. Furthermore, we strike cluster average for those similar ray paths. Finally, 819 dispersion curves (8-150s) are ready for dispersion inversion. (2)From these dispersion curves, pure dispersion data in 2°×2° cells of the areas (18°N-42°N, 70°E-106°E) are calculated by using function expansion method, proposed by Yanovskaya. The average initial model has been constructed by taking account of global AK135 model along with geodetic, geological, geophysical, receiving function and wide-angle reflection data. Then, initial S-wave velocity structures of the crust and upper mantle in the research areas have been obtained by using linear inversion (SVD) method. (3)Taking the results of the linear inversion as the initial model, we simultaneously invert the S wave velocities and thicknesses by using non-linear inversion (improved Simulated Annealing algorithm). Moreover, during the temperature dropping the variable-scale models are used. Comparing with the linear results, the spheres and layers by the non-linear inversion can be recognized better from the velocity value and offset. (4)The Moho discontinuity and top interface of the asthenosphere are recognized from the velocity value and offset of the layers. The thicknesses of the crust, lithosphere and asthenosphere are gained. These thicknesses are helpful to studying the structural differentia between the Qinghai-Tibet Plateau and its adjacent areas and among geologic units of the plateau. The results of the inversion will provide deep geophysical evidences for studying deep dynamical mechanism and exploring metal mineral resource and oil and gas resources. The following conclusions are reached by the distributions of the S wave velocities and thicknesses of the crust, lithosphere and asthenosphere, combining with previous researches. (1)The crust is very thick in the Qinghai-Tibet Plateau, varying from 60 km to 80 km. The lithospheric thickness in the Qinghai-Tibet Plateau is thinner (130-160 km) than its adjacent areas. Its asthenosphere is relatively thicker, varies from 150 km to 230 km, and the thickest area lies in the western Qiangtang. India located in south of Main Boundary thrust has a thinner crust (32-38 km), a thicker lithosphere of about 190 km and a rather thin asthenosphere of only 60 km. Sichuan and Tarim basins have the crust thickness less than 50km. Their lithospheres are thicker than the Qinghai-Tibet Plateau, and their asthenospheres are thinner. (2)The S-wave velocity variation pattern in the lithosphere-asthenosphere system has band-belted distribution along east-westward. These variations correlate with geology structures sketched by sutures and major faults. These sutures include Main Boundary thrust (MBT), Yarlung-Zangbo River suture (YZS), Bangong Lake-Nujiang suture (BNS), Jinshajiang suture (JSJS), Kunlun edge suture (KL). In the velocity maps of the upper and middle crust, these sutures can be sketched. In velocity maps of 250-300 km depth, MBT, BNS and JSJS can be sketched. In maps of the crustal thickness, the lithospheric thickness and the asthenospheric thickness, these sutures can be still sketched. In particular, MBT can be obviously resolved in these velocity maps and thickness maps. (3)Since the collision between India and Eurasian plate, the “loss” of surface material arising from crustal shortening is caused not only by crustal thickening but also by lateral extrusion material. The source of lateral extrusion lies in the Qiangtang block. These materials extrude along the JSJS and BNS with both rotation and dispersion in Daguaiwan. Finally, it extends toward southeast direction. (4)There is the crust-mantle transition zone of no distinct velocity jump in the lithosphere beneath the Qiangtang Terrane. It has thinner lithosphere and developed thicker asthenosphere. It implies that the crust-mantle transition zone of partial melting is connected with the developed asthenosphere. The underplating of asthenosphere may thin the lithosphere. This buoyancy might be the main mechanism and deep dynamics of the uplift of the Qinghai-Tibet hinterland. At the same time, the transport of hot material with low velocity intrudes into the upper mantle and the lower crust along cracks and faults forming the crust-mantle transition zone.

各向异性介质中的地震面波和S波分裂

Surface wave propagation in the anisotropic media and S-wave splitting in China mainland are focused in this M.S. dissertation. We firstly introduced Anderson parameters in the research of surface wave propagation in the anisotropic media were deduced, respectively. By applying the given initial model to the forward calculation of Love wave, we compared dispersion curves of Love wave in the anisotropic media with the one in the isotropic media. the results show that, although the two kind of results are similar with each other, the effect of anisotropy can not be neglected. Furthermore, the variation of anisotropy factors will result in the variation of dispersion curves, especially for high-mode one. The method of grid dispersion inversion was then described for further tectonic inversion. We also deduced inversion equation on the condition that the layered media is anisotropic, and calculated the phase-velocity partial derivatives with respect to the model parameters, P- and S-wave velocities, density, anisotropic parameters for Rayleigh wave and Love wave. Having analyzed the results of phase-velocity partial derivatives, we concluded that the derivatives within each period decreased with the depth increasing, the phase-velocity of surface wave is sensitive to the S-wave velocities and anisotropic factors and is not sensitive to the densities of layers. Dispersion data of Love wave from the events occurred during the period from 1991 to 1998 around the Qinghai and Tibet Plateau, which magnitudes are more than 5.5, have been used in the grid dispersion inversion. Those data have been preprocessed and analyzed in the F-T domain. Then the results of 1°*1° grid dispersion inversion, the pure path dispersion data, in the area of Qianghai and Tibet Plateau were obtained. As an example, dispersion data have been input for the tectonic inversion in the anisotropic media, and the results of anisotropic factors under the region of Qianghai and Tibet Plateau were initially discussed. As for the other part of this dissertation. We first introduced the phenomena of S-wave splitting and the methods for calculation the splitting parameters. Then, We applied Butterworth band-pass filter to S-wave data recorded at 8 stations in China mainland, and analyzed S-wave splitting at different frequency bands. The results show the delay time and the fast polarization directions of S-wave splitting depend upon the frequency bands. There is an absence of S-wave splitting at the station of Wulumuqi (WMQ) for the band of 0.1-0.2Hz. With the frequency band broaden, the delay time of S-wave splitting decreases at the stations of Beijing (BJI), Enshi (ENH), Kunming (KMI) and Mudanjiang (MDJ); the fast polarization direction at Enshi (ENH) changes from westward to eastward, and eastward to westward at Hailaer (HIA). The variations of delay time with bands at Lanzhou (LZH) and qiongzhong (QIZ) are similar, and there is a coherent trend of fast polarization directions at BJI, KMI and MDJ respectively. Initial interpretations to the results of frequency band-dependence of S-wave splitting were also presented.

Identification of nonlinear dynamic systems: Time-frequency filtering and skeleton curves

The nonlinear behavior varying with the instantaneous response was analyzed through the joint time-frequency analysis method for a class of S. D. O. F nonlinear system. A masking operator an definite regions is defined and two theorems are presented. Based on these, the nonlinear system is modeled with a special time-varying linear one, called the generalized skeleton linear system (GSLS). The frequency skeleton curve and the damping skeleton curve are defined to describe the main feature of the non-linearity as well. Moreover, an identification method is proposed through the skeleton curves and the time-frequency filtering technique.

Can stress-strain relationships be obtained from indentation curves using conical and pyramidal indenters?

Applying the scaling relationships developed recently for conical indentation in elastic-plastic solids with work-hardening, we examine the question of whether stress-strain relationships of such solids can be uniquely determined by matching the calculated loading and unloading curves with that measured experimentally. We show that there can be multiple stress-strain curves for a given set of loading and unloading curves. Consequently, stress-strain relationships may not be uniquely determined from loading and unloading curves alone using a conical or pyramidal indenter.

Further analysis of indentation loading curves: Effects of tip rounding on mechanical property measurements

The effects of indenter tip rounding on the shape of indentation loading curves have been analyzed using dimensional and finite element analysis for conical indentation in elastic-perfectly plastic solids. A method for obtaining mechanical properties from indentation loading curves is then proposed. The validity of this method is examined using finite element analysis. Finally, the method is used to determine the yield strength of several materials for which the indentation loading curves are available in the literature.

A Continuation Method of Parameter Inversion for Non-Equilibrium Convection-Dispersion Equation

Based on the homotopy mapping, a globally convergent method of parameter inversion for non-equilibrium convection-dispersion equations (CDEs) is developed. Moreover, in order to further improve the computational efficiency of the algorithm, a properly smooth function, which is derived from the sigmoid function, is employed to update the homotopy parameter during iteration. Numerical results show the feature of global convergence and high performance of this method. In addition, even the measurement quantities are heavily contaminated by noises, and a good solution can be found.

Predictions for Partial-Dislocation-Mediated Processes in Nanocrystalline Ni by Generalized Planar Fault Energy Curves: An Experimental Evaluation

Generalized planar fault energy (GPFE) curves have been used to predict partial-dislocation-mediated processes in nanocrystalline materials, but their validity has not been evaluated experimentally. We report experimental observations of a large quantity of both stacking faults and twins in nc Ni deformed at relatively low stresses in a tensile test. The experimental findings indicate that the GPFE curves can reasonably explain the formation of stacking faults, but they alone were not able to adequately predict the propensity of deformation twinning.

Characterizing Particle Dispersion by Image Analysis in ICFB

A new particle image technique was developed to analyze the dispersion of tracer particles in an internally circulating fluidized bed (ICFB). The movement course and the concentration distribution of tracer particles in the bed were imaged and the degree of inhomogeneity of tracer particles was analyzed. The lateral and axial dispersion coefficients of particles were calculated for various zones in ICFB. Results indicate that the lateral diffusion coefficient in the fluidized bed with uneven air distribution is significantly higher than that in uniform bubbling beds with even air distribution. The dispersion coefficients are different along bed length and height.

Analysis of indentation loading curves obtained using conical indenters

Using dimensional analysis and finite-element calculations we determine the functional form of indentation loading curves for a rigid conical indenter indenting into elastic-perfectly plastic solids. The new results are compared with the existing theories of indentation using conical indenters, including the slip-line theory for rigid-plastic solids, Sneddon's result for elastic solids, and Johnson's model for elastic-perfectly plastic solids. In the limit of small ratio of yield strength (Y) to Young's modulus (E), both the new results and Johnson's model approach that predicted by slip-line theory for rigid-plastic solids. In the limit of large Y/E, the new results agree with that for elastic solids. For a wide range of Y/E, some difference is found between Johnson's model-and the present result. This study also demonstrates the possibilities and limitations of using indentation loading curves to extract fundamental mechanical properties of solids.