Aggregation on heterogeneous surface

Chessboard-like substrates are introduced in this paper, in order to study the diffusion-limited aggregation (DLA)and the motion of poly-atoms on heterogeneous surfaces. The effect of morphology of such substrates upon the cluster aggregation is investigated using the Monte Carlo simulation. It is found that the growth process and the cluster morphology are governed by the energetic topography of the substrates. Our simulation also indicate that the island density and the fractal dimension of the clusters depend strongly on the substrate topography and the activation energy.     

On the Swendsen-Wang dynamics. I. Exponential convergence to equilibrium

We present rigorous results on the exponential convergence to equilibrium for the Swendsen-Wang stochastic dynamics for thed-dimensional Ising ferromagnet with external magnetic fieldh in the thermodynamic limit. We consider various situations, mainly in the low-temperature regime, in which boundary conditions are homogeneous and parallel or opposite to the external field. In the latter case we relate directly the tunneling from the metastable phase to the stable one with the exponential convergence to equilibrium.     

Effect of the weak interaction on the in situ radii of condensate boson atoms in one or two-dimensional deep optical lattices

In this letter we suggest a theoretical model to investigate the weak interaction dependence of the in situ radii of condensate boson atoms in a combined harmonic with one or two-dimensional deep optical lattice. The semiclassical approximation is employed to calculate the above mentioned parameters. The calculated results showed that the in situ radii depends crucially on the interatomic interaction. Our results can be extended to investigate the moment of inertia of condensate boson atoms in combined harmonic-optical potential as well as superfluidity nature of synthetically charged boson atoms in combined potential.     

非均匀基底上三维薄膜生长的模拟研究

考虑原子在基底表面的扩散、沿岛周界的扩散和不同层间的扩散以及非均匀基底上表面吸附能分布的各向异性，建立起非均匀基底表面上原子扩散和三维薄膜生长的动力学蒙特卡罗模型.模拟得到在不同生长条件下出现的层状生长、岛状生长和混合生长三种生长模式和相应的多层薄膜生长形貌图.通过统计三维薄膜中原子在各层的分布，计算薄膜的表面粗糙度，得到薄膜生长模式与生长条件之间的关系. 关键词： 薄膜生长 非均匀基底 动力学蒙特卡罗模拟     

The effect of three-body interactions on thermal desorption spectra

Thermal desorption spectra are calculated for a one-dimensional chain and for a two-dimensional square lattice using the transfer-matrix technique and Monte Carlo simulations. Lateral interactions of adsorbed particles cause a splitting of spectra. The repulsive three-body interactions are shown to lead to an inequality of the integral intensities of the thermal desorption peaks.     

Monte Carlo simulation of the effect of atomic diagonal transition on cluster diffusion

The effect of atomic diagonal transition on the cluster diffusion and its size dependence is simulated by kinetic Monte Carlo method. The thresholds of atomic diagonal transition barriers E_{dt} are found to be 0.2eV and 0.4eV, corresponding to with and without evaporation and condensation mechanism, respectively. The results indicate that the cluster diffusion is controlled primarily by the atomic diagonal transition, and the cluster diffusion coefficient D decreases drastically with increasing E_d when E_dE_{dt}, and the relationship between D and N changes into D∝N^{-1.08±0.027}.     

蒙特卡罗方法模拟薄膜电致发光器件中碰撞离化的作用

基于经验赝势法得到的能带结构数据，采用分段多项式拟合获得ZnS能带结构的解析表达式 ，建立解析能带模型.使用建立的模型计算得到各能谷的态密度和总的散射速率,并与文献 的计算结果进行了对比，验证该解析能带模型既具有非抛物型多能谷能带模型运算速度快、 使用方便的优势,又具有与采用全导带模型相近的计算精度.进一步利用该模型进行蒙特卡罗 模拟，得到第一导带和第二导带中电子数随电场强度的变化、不同电场中能量分布函数以及 包含与不包含碰撞离化情况下电子能量随时间变化的曲线.讨论在外加电场下，电子在导带 内各个能谷间和 关键词： 蒙特卡罗模拟 解析能带模型 多项式拟合 碰撞离化     

Monte Carlo simulation of metal deposition on foreign substrates

The deposition of a metal on a foreign substrate is studied by means of grand canonical Monte Carlo simulations and a lattice-gas model with pair potential interactions between nearest neighbors. The influence of temperature and surface defects on adsorption isotherms and differential heat of adsorption is considered. The general trends can be explained in terms of the relative interactions between adsorbate atoms and substrate atoms. The systems Ag/Au(1 0 0), Ag/Pt(1 0 0), Au/Ag(1 0 0) and Pt/Ag(1 0 0) are analyzed as examples.     

The effect of quenched bond disorder on first-order phase transitions

We investigate the effect of quenched bond disorder on the two-dimensional three-color Ashkin–Teller model, which undergoes a first-order phase transition in the absence of impurities. This is one of the simplest and striking models in which quantitative numerical simulations can be carried out to investigate emergent criticality due to disorder rounding of first-order transition. Utilizing extensive cluster Monte Carlo simulations on large lattice sizes of up to 128×128$128\times 128$ spins, each of which is represented by three colors taking values ±1$\pm 1$, we show that the rounding of the first-order phase transition is an emergent criticality. We further calculate the correlation length critical exponent, ν$\nu$, and the magnetization critical exponent, β$\beta$, from finite size scaling analysis. We find that the critical exponents, ν$\nu$ and β$\beta$, change as the strength of disorder or the four-spin coupling varies, and we show that the critical exponents appear not to be in the Ising universality class. We know of no analytical approaches that can explain our non-perturbative results. However our results should inspire further work on this important problem, either numerical or analytical.     

晶格失配对异质外延超薄膜生长中成核特性的影响

利用动力学蒙特卡罗方法模拟了异质外延超薄膜生长中的成核过程.研究了薄膜与衬底的晶格失配对超薄膜生长中成核密度、平均核尺寸、标度关系及生长模式的影响.结果发现产生压（张）应变的晶格负（正）失配使生长过程更早（迟）从成核区进入过渡区，失配越大，这一效应越明显.在相同的沉积条件下，负失配导致超薄膜形成较低的成核密度与较大的平均核尺寸，而正失配则相反.成核密度满足标度关系Ns≈(F/D)χ，随着失配度从-0.04增加到0.02，标度系数χ从0.37逐渐减小到0.33，对应超薄膜生长过程从包含二聚体扩散模式转变到无 关键词： 薄膜生长 成核 晶格失配 蒙特卡罗模拟     

分子串模型中空间弛豫模式的弛豫动力学的蒙特卡罗模拟

基于玻璃化转变的分子串模型的分子串弛豫方程,提出了更为精确的模拟分子串中所有空间弛豫模式(SRM)的蒙特卡罗模拟方案. 模拟得出各个SRM的弛豫时间随温度和分子串长度的变化结果与分子串模型中分子串弛豫方程的预言完全一致,即理论预期和模拟结果相互印证. 应当指出,分子串能否作为液态中集体单元的必要条件是在考虑到分子串之间的不均匀随机相互作用后,分子串的所有SRM的定性特征是不能改变的,这就需要对不同分子串的SRM之间的耦合进行研究. 但是迄今为止,仍未发现相关的严格解,仅有近似的自洽弛豫平均场方法. 由此可知,所提出的模拟方案为研究不同分子串的SRM之间的耦合(包括上述自洽场的可行性)提供了必要的基础. 关键词： 玻璃化转变 弛豫动力学 蒙特卡罗模拟 分子串     

自对耦无序分布随机链Potts模型的临界普适性研究

以蒙特卡罗模拟方法对自对耦分布二维随机链q态Potts模型的短时临界行为进行了数值研究.利用初始非平衡演化阶段存在的普适幂指数和有限体积标度行为，数值模拟了在不同形式随机分布时q＝3和q＝8态Potts模型磁临界指数η和动力学临界指数z.计算结果发现η不依赖于自对偶无序分布的具体形式， 从而以数值方法给出了一个关于淬火掺杂自旋系统的临界普适行为的验证. 关键词： 随机链Potts模型 动力学蒙特卡罗模拟 临界普适性     

The effect of second neighbour repulsion on fcc binary alloy phase diagrams: A Monte Carlo study

We report the results of the Monte Carlo simulation of the phase diagram of fcc binary alloys using a 3-D Ising model with nearest and next-nearest neighbour repulsive interactions. Calculations are carried out for a ratio of second- to first-neighbour interaction energies of 0.4. The resulting phase diagram contains three superstructures A₂B₂, A₂B and A₅B, each separated by a disordered fcc phase. There was no evidence for the formation of an A₃B phase. These results are in qualitative agreement with CVM results.     

小世界网络上的扩散限制的聚集-湮没反应动力学

通过Monte-Carlo模拟,研究了基于NW网络的两种类集团不可逆聚集-湮没过程的动力学行为.在系统中,两个同种类集团相遇,将不可逆地聚集成一个更大的集团;不同种类的两个集团相遇,则发生部分湮没反应.模拟结果表明,1)当捷径量化参数p相对较大或较小时,系统经较长时间演化后,集团密度c(t)和粒子密度g(t)呈现幂律形式,c(t)∝t^－α和g(t)∝t^－β,其中幂指数α和β满足α=2β的关系;2)当p为其他值时,集团密度和粒子密度随时间按非严格的幂 关键词： 聚集-湮没过程 小世界网络 反应动力学 Monte-Carlo模拟')" href="#">Monte-Carlo模拟     

全局耦合网络上的两种类集团的聚集-湮没反应动力学

利用Monte-Carlo模拟研究了全局耦合网络上扩散限制的不可逆聚集-湮没过程的动力学行为. 在系统中, 同种类集团相遇, 将发生聚集反应; 不同种类的集团相遇, 则发生部分湮没反应. 模拟结果表明:1) 当两种粒子初始浓度相等时, 系统长时间演化后, 集团浓度c(t)和粒子浓度g(t)呈现幂律形式, c(t)～t^{- α}和g(t)～t^-β, 其中幂指数α 和β 满足α=2β 的关系, 且α=2/(2 + q); 集团大小分布随时间的演化满足标度律, a_kt)=k^-τt^-ω\varPhi (k/t^z), 其中τ≈-1.27q, ω≈(3 + 1.27q)/(2 + q), z=α/2=1/(2 + q); 2) 当两种粒子初始浓度不相等时, 系统经长时间演化后, 初始浓度较小的种类完全湮没, 而初始浓度较大的那个种类的集团浓度c_A(t)仍具有幂律形式, c_A(t)～t^-α, 其中α=1/(1+q), 其集团大小分布随时间的演化也满足标度律, 标度指数为τ≈-1.27q, ω≈(2 + 1.27q)/(1 + q)和z=α=1/(1 + q). 模拟结果与已报道的理论分析结果相符得很好.     

Monte Carlo Simulation of the Non-universal Short-Time Behavior for a Kinetic 2-D Ising Model

The short-time dynamic process for the two-dimensional Ising model with the nearest-neighbor coupling and the next-nearest-neighbor antiferromagnetic coupling in the critical domain is simulated by the Monte Carlo method. From the power law behavior of the initial order increase, the critical points and the initial dynamic exponent θ are determined.     

Fast vectorized algorithm for the Monte Carlo simulation of the random field Ising model

An algorithm for the simulation of the 3-dimensional random field Ising model with a binary distribution of the random fields is presented. It uses multi-spin coding and simulates 64 physically different systems simultaneously. On one processor of a Cray YMP it reaches a speed of 184 million spin updates per second. For smaller field strength we present a version of the algorithm that can perform 242 million spin updates per second on the same machine.     

基于伊辛模型的Fe_(0.5)Mn_(0.1)Al_(0.4)合金磁化强度和磁熵变蒙特卡洛模拟

基于伊辛模型的单自旋反转蒙特卡洛算法,考虑了粒子间的最近邻以及次近邻相互作用,研究了无序Fe0.5Mn0.1Al0.4合金的磁化强度和磁熵变.首先,强调了粒子间的次近邻相关作用对体系的磁性和热力学性质的影响,明确了次近邻相互作用系数,证实了低温合金阻挫的存在;其次,研究了在相变温度处(不同磁场下)磁化强度随外加磁场(温度)的变化情况以及磁性粒子对磁化强度的贡献,发现反铁磁性粒子Mn在低温区对Fe0.5Mn0.1Al0.4合金的相变起了主要作用,而高温区体系的相变是由铁磁性粒子Fe贡献的;最后,分析了体系在相变温度处磁熵变数值随外加磁场的变化情况以及磁熵变在不同的外磁场下随温度的变化情况,当外加磁场H=0.14(a.u.)时,Mn粒子在冻结温度处的平均磁化强度为零,体系处于最无序的状态,对应的磁熵变ΔS(0.1,0.14)达到了正向最大值,极值的位置对应于体系的相变温度.