Molecular/Cluster Statistical Thermodynamics Methods To Simulate Quasi-Static Deformations At Finite Temperature

The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their "seamlessness" or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation. (C) 2008 Elsevier Ltd. All rights reserved.

Hot Nuclear Matter Equation of State and Finite Temperature Kaon Condensation

We perform a systematic calculation of the equation of state of asymmetric nuclear matter at finite temperature within the framework of the Brueckner-Hartree-Fock approach with a microscopic three-body force. When applying it to the study of hotka on condensed matter, we find that the thermal effect is more profound in comparison with normal matter, in particular around the threshold density. Also, the increase of temperature makes the equation of state slightly stiffer through suppression of kaon condensation.

DTADH and quantum critical phenomena caused by anisotropy and external magnetic field for spin-1/2 Heisenberg diamond chains

Using the transfer matrix renormalization group (TMRG) method, we study the connection between the first derivative of the thermal average of driving-term Hamiltonian (DTADH) and the trace of quantum critical behaviors at finite temperatures. Connecting with the exact diagonalization method, we give the phase diagrams and analyze the properties of each phase for both the ferromagnetic and anti-ferromagnetic frustrated J(3) anisotropy diamond chain models. The finite-temperature scaling behaviors near the critical regions are also investigated. Further, we show the critical behaviors driven by external magnetic field, analyze the formation of the 1/3 magnetic plateau and the influence of different interactions on those critical points for both the ferrimagnetic and anti-ferromagnetic distorted diamond chains.

Quantum master-equation approach to quantum transport through mesoscopic systems

For quantum transport through mesoscopic systems, a quantum master-equation approach is developed in terms of compact expressions for the transport current and the reduced density matrix of the system. The present work is an extension of Gurvitz's approach for quantum transport and quantum measurement, namely, to finite temperature and arbitrary bias voltage. Our derivation starts from a second-order cumulant expansion of the tunneling Hamiltonian; then follows the conditional average over the electrode reservoir states. As a consequence, in the usual weak-tunneling regime, the established formalism is applicable for a wide range of transport problems. The validity of the formalism and its convenience in application are well illustrated by a number of examples.

Full counting statistics of transport through two-channel Coulomb blockade systems

A mesoscopic Coulomb blockade system with two transport channels is studied in terms of full counting statistics. It is found that the shot noise and skewness are crucially affected by the quantum mechanical interference. In particular, the super-Poisson behavior can be induced as a consequence of constructive interference, and can be understood by the formation of effective fast-and-slow transport channels. Dephasing and finite temperature effects are carried out together with physical interpretations.

Electronic states of a two-dimensional electron system in a lateral superlattice and a perpendicular magnetic field

The electronic state of a two-dimensional electron system (2DES) in the presence of a perpendicular uniform magnetic field and a lateral superlattice (LS) is investigated theoretically. A comparative study is made between a LS induced by a spatial electrostatic potential modulation (referred to as a PMLS) and that induced by a spatial magnetic-field modulation (referred ro asa MMLS). By utilizing a finite-temperature self-consistent Hartree-Fock approximation scheme; the dependence of the electronic state on different system parameters (e.g., the modulation period, the modulation strength, the effective electron-electron interaction strength, the averaged electron density, and the system temperature) is studied in detail. The inclusion of exchange effect is found to bring qualitative changes to the electronic state of a PMLS, leading generally to a nonuniform spin splitting, and consequently the behavior of the electronic state becomes similar to that of a MMLS. The Landau-level coupling is taken into account, and is found to introduce some interesting features not observed before. It is also found that, even in the regime of intermediate modulation strength, the density dependence of the spin splitting of energy levels, either for a PMLS or a MMLS, can be qualitatively understood within the picture of a 2DES in a perpendicular magnetic field with the modulation viewed as a perturbation. [S0163-1829(97)02248-0].

Single nucleon potential and effective mass with ground state correlations in hot nuclear matter

In the framework of the finite temperature Brueckner-Hartree-Fock approach including the contribution of the microscopic three-body force, the single nuclear potential and the nucleon effective mass in hot nuclear matter at various temperatures and densities have been calculated by using the hole-line expansion for mass operator, and the effects of the three-body forces and the ground state correlations on the single nucleon potential have been investigated. It is shown that both the ground state correlations and the three-body force affect considerably the density and temperature dependence of the single nucleon potential. The rearrangement correction in the single nucleon potential is repulsive and it reduces remarkably the attraction of the single nucleon potential in the low-momentum region. The rearrangement contribution due to the ground state correlations becomes smaller as the temperature rises up and becomes larger as the density increases. The effect of the three-body force on the ground state correlations is to reduce the contribution of rearrangement. At high densities, the single nucleon potential containing both the rearrangement correction and the contribution of the three-body force becomes more repulsive as the temperature increases.

Identified particle production, azimuthal anisotropy, and interferometry measurements in Au plus Au collisions at root s(NN)=9.2 GeV

We present the first measurements of identified hadron production, azimuthal anisotropy, and pion interferometry from Au + Au collisions below the nominal injection energy at the BNL Relativistic Heavy-Ion Collider (RHIC) facility. The data were collected using the large acceptance solenoidal tracker at RHIC (STAR) detector at root s(NN) = 9.2 GeV from a test run of the collider in the year 2008. Midrapidity results on multiplicity density dN/dy in rapidity y, average transverse momentum < p(T)>, particle ratios, elliptic flow, and Hanbury-Brown-Twiss (HBT) radii are consistent with the corresponding results at similar root s(NN) from fixed-target experiments. Directed flow measurements are presented for both midrapidity and forward-rapidity regions. Furthermore the collision centrality dependence of identified particle dN/dy, < p(T)>, and particle ratios are discussed. These results also demonstrate that the capabilities of the STAR detector, although optimized for root s(NN) = 200 GeV, are suitable for the proposed QCD critical-point search and exploration of the QCD phase diagram at RHIC.

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.

An extension of the Quasicontinuum Treatment of Multiscale Solid Systems to Nonzero Temperature

Covering the solid lattice with a finite-element mesh produces a coarse-grained system of mesh nodes as pseudoatoms interacting through an effective potential energy that depends implicitly on the thermodynamic state. Use of the pseudoatomic Hamiltonian in a Monte Carlo simulation of the two-dimensional Lennard-Jones crystal yields equilibrium thermomechanical properties (e.g., isotropic stress) in excellent agreement with ``exact'' fully atomistic results.

Determination of Proper Processing Conditions of Material Surface Heat Treatment Through Finite Element Method

A two-dimensional model has been developed based on the experimental results of stainless steel remelting with the laminar plasma technology to investigate the transient thermo-physical characteristics of the melt pool liquids. The influence of the temperature field, temperature gradient, solidification rate and cooling rate on the processing conditions has been investigated numerically. Not only have the appropriate processing conditions been determined according to the calculations, but also they have been predicted with a criterion established based on the concept of equivalent temperature area density (ETAD) that is actually a function of the processing parameters and material properties. The comparison between the resulting conditions shows that the ETAD method can better predict the optimum condition.

The application of B-P constitutive equations in finite element analysis of high velocity impact

We present in this paper the application of B-P constitutive equations in finite element analysis of high velocity impact. The impact process carries out in so quick time that the heat-conducting can be neglected and meanwhile, the functions of temperature in equations need to be replaced by functions of plastic work. The material constants in the revised equations can be determined by comparison of the one-dimensional calculations with the experiments of Hopkinson bar. It can be seen from the comparison of the calculation with the experiment of a tungsten alloy projectile impacting a three-layer plate that the B-P constitutive equations in that the functions of temperature were replaced by the functions of plastic work can be used to analysis of high velocity impact.