Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI

For the first time, we have studied the potential-energy curves, spectroscopic terms, vibrational levels, and the spectroscopic constants of the ground and low-lying excited states of NiI by employing the complete active space self-consistent-field method with relativistic effective core potentials followed by multireference configuration-interaction calculations. We have identified six low-lying electronic states of NiI with doublet spin multiplicities, including three states of Delta symmetry and three states of Pi symmetry of the molecule within 15 000 cm(-1). The lowest (2)Delta state is identified as the ground state of NiI, and the lowest (2)Pi state is found at 2174.56 cm(-1) above it. These results fully support the previous conclusion of the observed spectra although our computational energy separation of the two states is obviously larger than that of the experimental values. The present calculations show that the low-lying excited states [13.9] (2)Pi and [14.6] (2)Delta are 3 (2)Pi and 3 (2)Delta electronic states of NiI, respectively. Our computed spectroscopic terms, vibrational levels, and spectroscopic constants for them are in good agreement with the experimental data available at present. In the present work we have not only suggested assignments for the observed states but also computed more electronic states that are yet to be observed experimentally. (c) 2005 American Institute of Physics.

Stress intensity factors calculation in anti-plane fracture problem by orthogonal integral extraction method based on femol

For an anti-plane problem, the differential operator is self-adjoint and the corresponding eigenfunctions belong to the Hilbert space. The orthogonal property between eigenfunctions (or between the derivatives of eigenfunctions) of anti-plane problem is exploited. We developed for the first time two sets of radius-independent orthogonal integrals for extraction of stress intensity factors (SIFs), so any order SIF can be extracted based on a certain known solution of displacement (an analytic result or a numerical result). Many numerical examples based on the finite element method of lines (FEMOL) show that the present method is very powerful and efficient.

Design of a Self-Adaptive Down-Hole Layered Steam Injector and Its Application

Layered steam injection, widely used in Liaohe Oilfield at Present, is an effective recovery technique to heavy oil reserves. Which makes the steam front-peak push forward uniformly, the amount of steam injection be assigned rationally, and the effect of injection steam be obtained as expected. To maintain a fixed ratio of layered steam injection and solve the problem of nonadjustable hole diameter with the change of layer pressure in the existing injectors, a new method is proposed in this paper to design layered steam injectors based on the dynamic balance theory. According to gas-liquid two-phase flow theory and beat transfer theory, the energy equation and the heat conduction equation in boreholes are developed. By analyzing the energy equilibrium of water-steam passing through the injector hole, we find an expression to describe the relation between the cross-sectional area of injector hole and the layer pressure. With this expression, we provide a new set of calculation methods and write the corresponding computer program to design and calculate the main parameters of a steam injector. The actual measurement data show that the theoretically calculated results are accurate, the software runs reliably, and they provide the design of self-adjustable layered steam injectors with the theoretical foundation.

Design of a Self-Adaptive Down-Hole Layered Steam Injector and Its Application

Layered steam injection, widely used in Liaohe Oilfield at present, is an effective recovery technique to heavy oil reserves. Which makes the steam front-peak push forward uniformly, the amount of steam injection be assigned rationally, and the effect of injection steam be obtained as expected. To maintain a fixed ratio of layered steam injection and solve the problem of nonadjustable hole diameter with the change of layer pressure in the existing injectors, a new method is proposed in this paper to design layered steam injectors based on the dynamic balance theory According to gas-liquid two-phase flow theory and heat transfer theory, the energy equation and the heat conduction equation in boreholes are developed. By analyzing the energy equilibrium of water-steam passing through the injector hole, we find an expression to describe the relation between the cross-sectional area of injector hole and the layer pressure. With this expression, we provide a new set of calculation methods and write the corresponding computer program to design and calculate the main parameters of a steam injector. The actual measurement data show that the theoretically calculated results are accurate, the software runs reliably, and they provide the design of self-adjustable layered steam injectors with the theoretical foundation.

Numeric Calculation for Transient Thermal Stress Field in Wall-Shape Metal Part During Laser Direct Forming

In order to investigate the transient thermal stress field in wall-shape metal part during laser direct forming, a FEM model basing on ANSYS is established, and its algorithm is also dealt with. Calculation results show that while the wall-shape metal part is being deposited, in X direction, the thermal stress in the top layer of the wall-shape metal part is tensile stress and in the inner of the wall-shape metal part is compressive stress. The reason causing above-mentioned thermal stress status in the wall-shape metal part is illustrated, and the influence of the time and the processing parameters on the thermal stress field in wall-shape metal part is also studied. The calculation results are consistent with experimental results in tendency.

Self-compression of femtosecond pulses in argon with a power close to the self-focusing threshold

Self-compression of femtosecond pulses in noble gases with an input power close to the self-focusing threshold has been investigated experimentally and theoretically. It is demonstrated that either multiphoton ionization (MPI) or space time focusing and self-steepening effects can induce pulse shortening, but they predominate at different beam intensities during the propagation. The latter effects play a key role in the final pulse self-compression. By choosing an appropriate focusing parameter, action distance of the space time focusing and self-steepening effects can be lengthened, which can promote a shock pulse structure with a duration as short as two optical cycles. It is also found that, for our calculation cases in which an input pulse power is close to the self-focusing threshold, either group velocity dispersion (GVD) or multiphoton absorption (MPA) has a negligible influence on pulse characteristics in the propagation process.

Self-adaptive optical systems for long-distance flying optics

The focusing characteristics of long-distance flying optics were studied systemically for TEMmn Gaussian beams. The results show that the ABCD law of parameter q can be extended to Gaussian modes of any order when waist radius w in the imaginary part of parameter q is replaced by Rayleigh range Z(R) of a certain resonator in the equation. The difference between the real focal length and the geometric focal length, defined as Delta f, was calculated for laser applications. A novel self-adaptive optical system was demonstrated for precisely controlling the focusing characteristics of long-distance flying optics, Theoretical analyses and experimental results were consistent. (c) 2006 Optical Society of America.

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.

Asymmetric quantum-confined Stark effects of hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots

Quantum-confined Stark effects in GaAs/AlxGa1-xAs self-assembled quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated in the presence of an electric field in different directions. In our calculation, the effect of finite offset, valence-band mixing, the effects due to the different effective masses of electrons and holes in different regions, and the real quantum dot structures are all taken into account. The results show that the electron and hole energy levels and the optical transition energies can cause blueshifts when the electric field is applied along the opposite to the growth direction. Our calculated results are useful for the application of hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots to photoelectric devices. (c) 2005 American Institute of Physics.

Effective-mass theory for hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots

The electronic structures in the hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated. In our calculation, the effect of finite offset, valence-band mixing, the effects due to the different effective masses of electrons and holes in different regions, and the real quantum dot structures are all taken into account. The results show that (1) electronic energy levels decrease monotonically, and the energy difference between the energy levels increases as the GaAs quantum dot (QD) height increases; (2) strong state mixing is found between the different energy levels as the GaAs QD width changes; (3) the hole energy levels decrease more quickly than those of the electrons as the GaAs QD size increases; (4) in excited states, the hole energy levels are closer to each other than the electron ones; (5) the first heavy- and light-hole transition energies are very close. Our theoretical results agree well with the available experimental data. Our calculated results are useful for the application of the hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots to photoelectric devices.

Dependence of elastic strain field on the self-organized ordering of quantum dot superlattices

A systematic investigation of the strain distribution of self-organized, lens-shaped quantum dot in the case of growth direction on (001) substrate was presented. The three-dimensional finite element analysis for an array of dots was used for the strain calculation. The dependence of the strain energy density distribution on the thickness of the capping layer was investigated in detail when the elastic characteristics of the matrix material were anisotropic. It is shown that the elastic anisotropic greatly influences the stress, strain, and strain energy density in the quantum dot structures. The anisotropic ratio of the matrix material and the combination with different thicknesses of the capping layer, may lead to different strain energy density minimum locations on the capping layer surface, which can result in various vertical ordering phenomena for the next layer of quantum dots, i.e. partial alignment, random alignment, and complete alignment.

Electronic structure of coupled vertically stacked self-assembled InAs quantum disks in a vertical electric field

In the framework of the effective-mass and adiabatic approximations, by setting the effective-mass of electron in the quantum disks (QDs) different from that in the potential barrier material, we make some improvements in the calculation of the electronic energy levels of vertically stacked self-assembled InAs QD. Comparing with the results when an empirical value was adopted as the effective-mass of electron of the system, we can see that the higher levels become heightened. Furthermore, the Stark shifts of the system of different methods are compared. The Stark shifts of holes are also studied. The vertical electric field changes the splitting between the symmetric level and the antisymmetric one for the same angular momentum. (C) 2003 Elsevier Ltd. All rights reserved.

Quantum-confined stark effect of vertically stacked self-assembled quantum discs

We study the electronic energy levels and probability distribution of vertically stacked self-assembled InAs quantum discs system in the presence of a vertically applied electric field. This field is found to increase the splitting between the symmetric and antisymmetric levels for the same angular momentum. The field along the direction from one disc to another affects the electronic energy levels similarly as that in the opposite direction because the two discs are identical. It is obvious from our calculation that the probability of finding an electron in one disc becomes larger when the field points from this disc to the other one.

Analysis of the temperature-induced transition to current self-oscillations in doped GaAs/AlAs superlattices

We observed the decrease of the hysteresis effect and the transition from the stable to the dynamic domain regime in doped superlattices with increasing temperature. The current-voltage characteristics and the behaviours of the domain boundary are dominated by the temperature-dependent lineshape of the electric field dependence of the drift velocity (V(F)), As the peak-valley ratio in the V(F) curve decreases with increasing temperature, the hysteresis will diminish and temporal current self-oscillations will occur. The simulated calculation, which takes the difference in V(F) curves into consideration, gives a good agreement with the experimental results.