The 2D Alternative Binary L—J System：Solid—Liquid Phase Diagram

The Lennard-Jones potential is introduced into the Collins model and is generalized to the two-dimensional alternative binary system.The Gibbs free energy of the binary system is calculated.According to the thermodynamic conditions of solid-liquid equilibrium,the “cigar-type ” phase diagram and the phase diagram with a minimum are obtained.The results are quite analogous to the behavior of three-dimensional substances.     

Moments and Mean First—Passage Time of Parabolic—Bistable Potential System Driven by Colored Noise

A parabolic-bistable potential system driven by colored noise is studied.The exact analytical expressions of the stationary probability distribution (SPD) and the moments of the system are derived.Furthermore,the mean first-passage time is calculated by the use of two approximate methods,respectively.It is found that (i) the double peaks of SPD are rubbed-down into a flat single peak with the increasing of noise intensity;(ii) a minimum occurs on the curve of the second-order moment of the system vs.noise intensity at the point DΓ=0.025;(iii) the results obtained by our approximate approach are in good agreement with the numerical calculations for either small or large correlation time τ,while the conventional steepest descent approximation leads to poor results.     

Solutions of the D-dimensional Schrdinger equation with Killingbeck potential:Lie algebraic approach

Algebraic solutions of the D-dimensional Schr o¨dinger equation with Killingbeck potential are investigated using the Lie algebraic approach within the framework of quasi-exact solvability.The spectrum and wavefunctions of the system are reported and the allowed values of the potential parameters are obtained through the sl(2) algebraization.     

Collective Modes and Elastic Constants of Liquid Al83Cu17 Binary Alloy

The collective dynamics （longitudinal and transverse phonon modes） are studied for aluminum-copper （Al-Cu） binary alloy in terms of the eigen-frequencies of the localized collective excitations. The model pseudopotential formalism is employed using a self-consistent phonon scheme by involving multiple scattering and phonon eigen- frequencies. These frequencies are expressed in terms of many-body correlation functions of atoms as well as of interatomic potential. The important ingredients in the present study are the pair-potential and pair-correlation functions. The most recent and sparingly used local field correlation functions are employed to investigate the influence of the screening effects on the vibrational dynamics of non-crystalline Al83Cu17 binary alloy. The results for the elastic constants like bulk modulus BT, rigidity modulus C, Poisson＇s ratio ξ, Young＇s modulus Y, Debye temperature 8D, propagation velocity of elastic waves and dispersion curves are reported based on the collective modes of this binary alloys. The present results are consistent and confirm the applicability of model potential and self-consistent phonon theory for such studies.     

Extending the First—Order Post—Newtonian Scheme in Multiple Systems to the Second—Order Contributions to Light Propagation

We extend the first-order post-Newtonian scheme in multiple systems presented by Damour-Soffel-Xu to the second-order contribution to light propagation without changing the virtue of the scheme on the linear partial differential equations of the potential and vector potential.The spatial components of the metric are extended to the second-order level both in a global coordinates(qij/c^4) and a local coordinates(Qab/c^4).The equations of qij(or Qab)are obtained from the field the field equations.The relationship between qji and Qab are also presented.In the special case of the solar system(isotropic condition is applied(qij=δijq)),we obtain the solution of q.Finally,a further extension of the second-order contributoions in the parametrized post-Newtonian formalism is discussed.     

Energy Level Statistics in Particle—Rotor Model

Energy level statistics of a system consisting of six particles interacting by delta force in a two-j model coupled with a deformed core is studied in particle-rotor model.For single-j shell (i13/2) and two-j shell (g7/2 d5/2) the exact energies for our statistical analysis are obtained from a full diagonalization of the Hamiltonian,whilt in two-j case (i13/2 g9/2) the configuration truncation is used.The nearest-neighbor distribution of energy levels and spectral rigidity are studied as the function of spin.The results of single-j shell are compared with those in two-j case.It is showed that the system becomes more regular when single-j space (i13/2) is replaced by two-j shell (g7/2 d5/2) although the basis size of the configuration space is unchanged.The degree of chaoticity of the system,however,changes slightly when configuration space is enlarged by extending single-j shell (i13/2) to two-j shell (i13/2 g9/2).     

Effects of potential functions on stochastic resonance

In this paper, the effects of a bistable potential function U(x)=-ax²/2+b|x|^2γ/(2γ) on stochastic resonance (SR) is discussed. We investigate the effects of index γ on the performance of the SR system with fixed parameters a and b, and with fixed potential barriers, respectively. To measure the performance of the SR system in the presence of an aperiodic input, the bit error rate is employed, as is commonly used in binary communications. The numerical simulations strongly support the theoretical results. The goal of this investigation is to explore the effects of the shape of potential functions on SR and give a guidance of nonlinear systems in the application of information processing.     

Surface behaviour and undercooling in the liquid Ga—Bi binary system detected by optical second harmonic generation

We employ an optical second harmonic generation(SHG) technique to investigate the surface behaviours at the liquid(solid)/vapour interface of the Ga-Bi binary metallic system. In a heating and cooling cycle between 280℃ and room temperature, there is no change of the SH-intensity in the heating process, whereas there exists an abrupt and abnormal change of the SH-intensity in the cooling process. It is interesting to find that a macroscopic Bi-rich solid layer is floating on the surface of the Ga-rich liquid phase just below the monotectic temperature (222℃±2℃) in the cooling process, in spite of the Bi-rich phase being heavier than the Ga-rich phase. On the other hand, different undercooling behaviours are observed at the surface and in the bulk. The behaviours of surface solidification and surface melting are different from those in the bulk.     

Non-Achievability of Metal-Insulator Transition in Two-Dimensional Systems

We present a simple demonstration of the nonfeasibility of metal-insulator transition in an exactly two-dimensional （2D） system. The Hartree-Fock potential in the 3D system is suitably modified and presented for the 2D case. The many body effects are included in the screening function, and binding energies of a donor are obtained as a function of impurity concentration so as to find out the possible way leading metal-insulator transition in the 2D system. While solving for the binding energy for a shallow donor in an isolated well of a GaAs/Ga1-x Als As superlattice system within the effective mass approximation, it leads to unphysical results for higher concentrations. It shows that the phase transition, the bound electron entering into the conduction band whereby （H）min=0, is not possible beyond this concentration. The results suggest thai a phase transition is impossible in 213 systems, supporting the scaling theory of localization. The results are compared with the existing data available and discussed in the light of existing literature.     

Spin—Dependent Scattering Effects and Dimensional Crossover in a Quasi—Two—Dimensional Disordered Electron System

Two kinds of spin-dependent scattering effects (magnetic-impurity and spin-orbit scatterings) are investigated theoretically in a quasi-tow-dimensional (quasi-2D) disordered electron system.By making use of the diagrammatic techniques in perturbation theory,we have calculated the dc conductivity and magnetoresistance due to weak-localization effects,the analytical expressions of them are obtained as functions of the interlayer hopping energy and the characteristic times:elastic,inelastic,magnetic and spin-orbit scattering times.The relevant dimensional crossover behavior from 3D to 2D with decreasing the interlayer coupling is discussed,and the condition for the crossover is shown to be dependent on the aforementioned scattering times.At low temperature there exists a spin-dependent-scattering-induced dimensional crossover in this system.     

Collins Model and Phase Diagram of 2D Ternary System

The Collins model is introduced into the two-dimensional (2D) alternative ternary system having the Lennard-Jones (L-J) potential. The Gibbs free energy of this ternary system is calculated, and according to thermodynamic theory, a group of equations that determine the solid-liquid diagram of ternary system are derived, some isothermal sectional diagrams of the 2D ternary system are obtained. The results are quite similar to the behavior of three-dimensional substances.     

α-B晶体的Lennard-Jones对势和对势型多体势构建

精确原子间相互作用势函数的建立是分子动力学模拟的核心. 针对α-B晶体(R3m群), 分别构建Lennard-Jones (L-J)型对势和对势型多体势, 这两类势函数的构建仅需考虑晶体的原子平均结合能和几何构型参数. 前者取最近邻原子间距的势函数为最小值; 后者采用负指数(L-J型)函数和分段插值多项式形式来分别构造势函数, 在近邻处为势能极小值, 相邻极小值位置的中点引入势垒. 针对完整的α-B 晶体和偏离完整α-B晶体结构, 首先利用第一性原理计算结果来确定势函数的参数, 然后借助分子动力学的能量最小化方法优化结构, 并对这两类势函数以及Tersoff 势函数进行比较. 结果表明: L-J对势和Tersoff势的结果与α-B晶体构型有较大偏离; 而对势型多体势, 无论初始晶体构型完整与否, 其结果与完整α-B晶体构型比较一致.     

The melting line of the WCA lennard-jones reference system

Abstract

The Melting line of the WCA L-J reference system, i.e. the part of the L-J potential representing the repulsive forces, is determined by means of Monte Carlo calculations. The Gibbs free energy of the fluid is calculated by thermodynamic integration and that of the solid by using the Einstein-crystal method of Frenkel and Ladd (1984).     

磁场对水系统内能影响的MC计算机模拟方法研究

用Monte-Carlo计算机模拟方法,通过对一个含有64个水分子的三维体系在磁场作用时内能变化的计算,定量评估了磁场强度及温度对磁处理效应的影响。研究发现:水的内能与外加磁场强度的关系曲线是一条多极值曲线;水-水径向分布函数伴峰的高度与磁感应强度也具有多极值特征;计算机模拟结果与实验结果基本一致,计算机模拟确实是从分子水平研究磁处理机理的有效方法。     

液态镓在石墨烯表面的润湿性及形貌特征

液态Ga及其合金的熔点低、毒副作用小、导电率高,使得这类液态金属能像石墨烯一样被广泛应用于微流器件、柔性电子器件中,制备这些器件的关键在于有效控制各生产环节中液态金属在固体界面上的润湿性及形貌特征.基于Lennard-Jones(L-J)势函数,利用分子动力学模拟方法研究了金属Ga在石墨烯表面的润湿性,根据模拟结果拟合的L-J势参数能正确描述Ga原子与衬底之间的相互作用并得到了与实验值极为接近的润湿角,发现衬底与液膜间相互作用的微小改变都会对最终润湿形态产生极大影响,平衡态的润湿角和脱离衬底速度随着Ga-C间势能的减小而增大,并成功获得了不同厚度的Ga液膜在石墨烯表面的形态演变规律,极为符合液态Ga的基本特性.利用所得L-J势函数参数模拟了液态Ga在粗糙度相同但纳米柱尖端形貌不同的C材料表面的润湿演变,发现纳米柱尖端形貌对液态Ga的润湿过程及状态影响极大.     

Relaxation dynamics in small clusters: A modified Monte Carlo approach

Relaxation dynamics in two-dimensional atomic clusters consisting of mono-atomic particles interacting through Lennard-Jones (L-J) potential has been investigated using Monte Carlo simulation. A modification of the conventional Metropolis algorithm is proposed to introduce realistic thermal motion of the particles moving in the interacting L-J potential field. The proposed algorithm leads to a quick equilibration from the nonequilibrium cluster configuration in a certain temperature regime, where the relaxation time (τ), measured in terms of Monte Carlo Steps (MCS) per particle, vary inversely with the square root of system temperature (√T) and pressure (P); τ ∝ (P√T)^?1. From this a realistic correlation between MCS and time has been predicted.     

The Collins Model and the Eutectic-Type and the Peritectic-Type Phase Diagrams

From the Gibbs free energy and the equations of two-phase equilibrium curves of the two-dimensionalbinary system which has the Lennard-Jones potential, using the Collins model, the eutectic-type phase diagram and theperitectic-type phase diagram of the binary system are obtained, whose results are quite similar to the behavior of thethree-dimensional (3D) substances.     

金属熔体黏度与结构相关性的分子动力学模拟

运用EAM(embed atom method)作用势，采用非平衡分子动力学模拟获得Al熔体的偶分布函数与黏度数值随温度的变化曲线，偶分布函数的计算结果与实验值符合得较好.对模拟所得到的黏度数据编程实现黏度的Arrhenius公式拟合，得到激活能E.并利用模拟所得到的黏度值及激活能对Lennard-Jones(L-J)作用势进行修正，获得黏度与偶分布函数及原子间相互作用势之间的关系式，两条黏度拟合曲线与分子动力模拟结果符合得比较好，说明拟合程序的编写是比较成功的，实现了对L-J作用势的修正.该研究为金属及合金原子间相互作用势的建立提供了新的思路. 关键词： 非平衡分子动力学模拟 L-J作用势修正 Al熔体 结构与黏度相关性     

微通道内电解质溶液离子分布动电学效应模拟

动电学效应对微通道内流体流动特性影响很大,其对通道内粒子分布特性的影响使得通道近壁面流体流动特性极不稳定。本文采用分子动力学方法模拟了二维矩形微通道内NaCl稀电解质溶液的流动特性,考虑存在于不同粒子间的Lennard-Jones势能、静电力、以及带电离子与水分子间的相互作用,得到了粒子在通道内的分布特征。结果显示在动电学效应主要作用于通道壁面附近,而主流区域影响极小。Na~+离子在无量纲通道高度达到0.08和0.91时其浓度达到最大值,沿远离壁面其浓度逐渐降低,与壁面电性相反的Cl~-离子则在无量纲通道高度达到0.15和0.84附近浓度最高。其结果与基于连续介质解理论的Boltzamnn统计分布一致。水分子的浓度在壁面附近也较通道中心处高。     

Fabrication of blazed gratings by area-coded effective medium structures

Area-coded effective medium structures (ACES) are a recently presented novel type of diffractive structure. Because of their higher stability compared to 2D binary blazed gratings, they have the potential of a broader use in micro-optics applications. The first fabrication with electron-beam lithography validate the theoretical model of blazed ACES. The measured diffraction efficiencies are in very good agreement with the values obtained from rigorous electromagnetic analysis.