New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals

New parameters of nearest-neighbor EAM (1N-EAM), n-th neighbor EAM (NN-EAM), and the second-moment approximation to the tight-binding (TB-SMA) potentials are obtained by fitting experimental data at different temperatures. In comparison with the available many-body potentials, our results suggest that the 1N-EAM potential with the new parameters is the best description of atomic interactions in studying the thermal expansion of noble metals. For mechanical properties, it is suggested that the elastic constants should be calculated in the experimental zero-stress states for all three potentials. Furthermore, for NNEAM and TB-SMA potentials, the calculated results approach the experimental data as the range of the atomic interaction increases from the first-neighbor to the sixth-neighbor distance.

Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nanoelectronic devices

In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master equation with the well-known time-dependent density functional theory. The key ingredients of this paper include (i) the partitioning-free initial condition and the consideration of the time-dependent bias voltages which base our treatment on the Runge-Gross existence theorem; (ii) the non-Markovian master equation for the reduced (many-body) central system (i.e., the device); and (iii) the construction of Kohn-Sham master equations for the reduced single-particle density matrix, where a number of auxiliary functions are introduced and their equations of motion (EOMs) are established based on the technique of spectral decomposition. As a result, starting with a well-defined initial state, the time-dependent transport current can be calculated simultaneously along with the propagation of the Kohn-Sham master equation and the EOMs of the auxiliary functions.

Calculation of the current noise spectrum in mesoscopic transport: A quantum master equation approach

Based on our recent work on quantum transport [X. Q. Li , Phys. Rev. B 71, 205304 (2005)], we show how an efficient calculation can be performed for the current noise spectrum. Compared to the classical rate equation or the quantum trajectory method, the proposed approach is capable of tackling both the many-body Coulomb interaction and quantum coherence on an equal footing. The practical applications are illustrated by transport through quantum dots. We find that this alternative approach is in a certain sense simpler and more straightforward than the well-known Landauer-Buttiker scattering matrix theory.

Quantum transport from the perspective of quantum open systems

By viewing the non-equilibrium transport setup as a quantum open system, we propose a reduced-density-matrix based quantum transport formalism. At the level of self-consistent Born approximation, it can precisely account for the correlation between tunneling and the system internal many-body interaction, leading to certain novel behavior such as the non-equilibrium Kondo effect. It also opens a new way to construct time-dependent density functional theory for transport through large-scale complex systems. (c) 2006 Elsevier B.V. All rights reserved.

Microscopic three-body forces and kaon condensation in cold neutrino-trapped matter

We investigate the composition and the equation of state of the kaon condensed phase in neutrino-free and neutrino-trapped star matter within the framework of the Brueckner-Hartree-Fock approach with three-body forces. We find that neutrino trapping shifts the onset density of kaon condensation to a larger baryon density, and reduces considerably the kaon abundance. As a consequence, when kaons are allowed, the equation of state of neutrino-trapped star matter becomes stiffer than the one of neutrino free matter. The effects of different three-body forces are compared and discussed. Neutrino trapping turns out to weaken the role played by the symmetry energy in determining the composition of stellar matter, and thus reduces the difference between the results obtained by using different three-body forces.

基于量子蒙特卡罗的地震波反演方法

The primary approaches for people to understand the inner properties of the earth and the distribution of the mineral resources are mainly coming from surface geology survey and geophysical/geochemical data inversion and interpretation. The purpose of seismic inversion is to extract information of the subsurface stratum geometrical structures and the distribution of material properties from seismic wave which is used for resource prospecting, exploitation and the study for inner structure of the earth and its dynamic process. Although the study of seismic parameter inversion has achieved a lot since 1950s, some problems are still persisting when applying in real data due to their nonlinearity and ill-posedness. Most inversion methods we use to invert geophysical parameters are based on iterative inversion which depends largely on the initial model and constraint conditions. It would be difficult to obtain a believable result when taking into consideration different factors such as environmental and equipment noise that exist in seismic wave excitation, propagation and acquisition. The seismic inversion based on real data is a typical nonlinear problem, which means most of their objective functions are multi-minimum. It makes them formidable to be solved using commonly used methods such as general-linearization and quasi-linearization inversion because of local convergence. Global nonlinear search methods which do not rely heavily on the initial model seem more promising, but the amount of computation required for real data process is unacceptable. In order to solve those problems mentioned above, this paper addresses a kind of global nonlinear inversion method which brings Quantum Monte Carlo (QMC) method into geophysical inverse problems. QMC has been used as an effective numerical method to study quantum many-body system which is often governed by Schrödinger equation. This method can be categorized into zero temperature method and finite temperature method. This paper is subdivided into four parts. In the first one, we briefly review the theory of QMC method and find out the connections with geophysical nonlinear inversion, and then give the flow chart of the algorithm. In the second part, we apply four QMC inverse methods in 1D wave equation impedance inversion and generally compare their results with convergence rate and accuracy. The feasibility, stability, and anti-noise capacity of the algorithms are also discussed within this chapter. Numerical results demonstrate that it is possible to solve geophysical nonlinear inversion and other nonlinear optimization problems by means of QMC method. They are also showing that Green’s function Monte Carlo (GFMC) and diffusion Monte Carlo (DMC) are more applicable than Path Integral Monte Carlo (PIMC) and Variational Monte Carlo (VMC) in real data. The third part provides the parallel version of serial QMC algorithms which are applied in a 2D acoustic velocity inversion and real seismic data processing and further discusses these algorithms’ globality and anti-noise capacity. The inverted results show the robustness of these algorithms which make them feasible to be used in 2D inversion and real data processing. The parallel inversion algorithms in this chapter are also applicable in other optimization. Finally, some useful conclusions are obtained in the last section. The analysis and comparison of the results indicate that it is successful to bring QMC into geophysical inversion. QMC is a kind of nonlinear inversion method which guarantees stability, efficiency and anti-noise. The most appealing property is that it does not rely heavily on the initial model and can be suited to nonlinear and multi-minimum geophysical inverse problems. This method can also be used in other filed regarding nonlinear optimization.

Capillary Effect on Vertically Excited Surface Wave in Circular Cylindrical Vessel

In a vertically oscillating circular cylindrical container, singular perturbation theory of two-time scale expansions was developed in inviscid fluids to investigate the motion of single free surface standing wave including the effect of surface tension.

Thermocapillary flow in an annular liquid layer painted on a moving fiber

In the present paper, a theoretical model is studied on the flow in the liquid annular film, which is ejected from a vessel with relatively higher temperature and painted on the moving solid fiber. A temperature gradient, driving a thermocapillary flow, is formed on the free surface because of the heat transfer from the liquid with relatively higher temperature to the environmental gas with relatively lower temperature. The thermocapillary flow may change the radii profile of the liquid film. This process analyzed is based on the approximations of lubrication theory and perturbation theory, and the equation of the liquid layer radii and the process of thermal hydrodynamics in the liquid layer are solved for a temperature distribution on the solid fiber.

The Uniaxial Tensile Deformation of Ni Nanowire: Atomic-Scale Computer Simulations

The mechanical deformations of nickel nanowire subjected to uniaxial tensile strain at 300 K are simulated by using molecular dynamics with the quantum corrected Sutten-Chen many-body force field. We have used common neighbor analysis method to investigate the structural evolution of Ni nanowire during the elongation process. For the strain rate of 0.1%/ps, the elastic limit is up to about 11% strain with the yield stress of 8.6 GPa. At the elastic stage, the deformation is carried mainly through the uniform elongation of the distances between the layers (perpendicular to the Z-axis) while the atomic structure remains basically unchanged. With further strain, the slips in the {111} planes start to take place in order to accommodate the applied strain to carry the deformation partially, and subsequently the neck forms. The atomic rearrangements in the neck region result in a zigzag change in the stress-strain curve; the atomic structures beyond the region, however, have no significant changes. With the strain close to the point of the breaking, we observe the formation of a one-atom thick necklace in Ni nanowire. The strain rates have no significant effect on the deformation mechanism, but have some influence on the yield stress, the elastic limit, and the fracture strain of the nanowire.

Instability Analysis of Nonlinear Surface Waves in a Circular Cylindrical Container Subjected to a Vertical Excitation

Singular perturbation theory of two-time scale expansions was developed both in inviscid and weak viscous fluids to investigate the motion of single surface standing wave in a liquid-filled circular cylindrical vessel, which is subject to a vertical periodical oscillation. Firstly, it is assumed that the fluid in the circular cylindrical vessel is inviscid, incompressible and the motion is irrotational, a nonlinear evolution equation of slowly varying complex amplitude, which incorporates cubic nonlinear term, external excitation and the influence of surface tension, was derived from solvability condition of high-order approximation. It shows that when forced frequency is low, the effect of surface tension on mode selection of surface wave is not important. However, when forced frequency is high, the influence of surface tension is significant, and can not be neglected. This proved that the surface tension has the function, which causes free surface returning to equilibrium location. Theoretical results much close to experimental results when the surface tension is considered. In fact, the damping will appear in actual physical system due to dissipation of viscosity of fluid. Based upon weakly viscous fluids assumption, the fluid field was divided into an outer potential flow region and an inner boundary layer region. A linear amplitude equation of slowly varying complex amplitude, which incorporates damping term and external excitation, was derived from linearized Navier-Stokes equation. The analytical expression of damping coefficient was determined and the relation between damping and other related parameters (such as viscosity, forced amplitude and depth of fluid) was presented. The nonlinear amplitude equation and a dispersion, which had been derived from the inviscid fluid approximation, were modified by adding linear damping. It was found that the modified results much reasonably close to experimental results. Moreover, the influence both of the surface tension and the weak viscosity on the mode formation was described by comparing theoretical and experimental results. The results show that when the forcing frequency is low, the viscosity of the fluid is prominent for the mode selection. However, when the forcing frequency is high, the surface tension of the fluid is prominent. Finally, instability of the surface wave is analyzed and properties of the solutions of the modified amplitude equation are determined together with phase-plane trajectories. A necessary condition of forming stable surface wave is obtained and unstable regions are illustrated. (c) 2005 Elsevier SAS. All rights reserved.

Damping of Vertically Excited Surface Wave in Weakly Viscous Fluid

In a vertically oscillating circular cylindrical container, singular perturbation theory of two-time scale expansions is developed in weakly viscous fluids to investigate the motion of single free surface standing wave by linearizing the Navier-Stokes equation. The fluid field is divided into an outer potential flow region and an inner boundary layer region. The solutions of both two regions are obtained and a linear amplitude equation incorporating damping term and external excitation is derived. The condition to appear stable surface wave is obtained and the critical curve is determined. In addition, an analytical expression of damping coefficient is determined. Finally, the dispersion relation, which has been derived from the inviscid fluid approximation, is modified by adding linear damping. It is found that the modified results are reasonably closer to experimental results than former theory. Result shows that when forcing frequency is low, the viscosity of the fluid is prominent for the mode selection. However, when forcing frequency is high, the surface tension of the fluid is prominent.

Nonlinear Faraday Waves in a Parametrically Excited Circular Cylindrical Container

In the cylindrical coordinate system, a singular perturbation theory of multiple-scale asymptotic expansions was developed to study single standing water wave mode by solving potential equations of water waves in a rigid circular cylinder, which is subjec

Analysis of Instabilities in Non-Equilibrium Plasmas

Plasma instabilities with charged particle production processes in non-equilibrium plasma are analysed. A criterion on plasma instabilities is deduced by 6rst-order perturbation theory. The relationship between plasma instabilities and certain factors (degree of non-equilibrium in Plasma, the electron attachment rate coefficient and electron temperature) are described.

Casimir Effect on the Pull-in Parameters of Nanometer Switches

Casimir effect on the critical pull-in gap and pull-in voltage of nanoelectromechanical switches is studied. An approximate analytical expression of the critical pull-in gap with Casimir force is presented by the perturbation theory. The corresponding pull-in parameters are computed numerically, from which one can notice the nonlinear effect of Casimir force on the pull-in parameters. The detachment length has been presented, which increases with increasing thickness of the beam.