Nucleation and metastability in three-dimensional Ising models

We present Monte Carlo experiments on nucleation theory in the nearest-neighbor three-dimensional Ising model and in Ising models with long-range interactions. For the nearest-neighbor model, our results are compatible with the classical nucleation theory (CNT) for low temperatures, while for the long-range model a breakdown of the CNT was observed near the mean-field spinodal. A new droplet model and a zeroth-order theory of droplet growth are also presented.Supported in part by grants from ARO, ONR, and NSF.     

Monte Carlo Investigation of Adsorption Stage of O on Ru（0001）：a Study of a Lattice Model

The adsorption of O on Ru(0001) is studied by means of Monte Carlo simulation of lattice gas model on a triangular lattice. A recent STM study shows that at low coverage the p(2×2) structure grows via island formation but the p(2×1) structure is abruptly formed at a critical coverage. Moreover, it also shows that there is a coexistence of the p(2×2) and p(2×1) structures. The above results seem not to coincide with the former studies of the system by both the LEED and Monte Carlo simulation. We therefore carried out the Monte Carlo study for the system again in the present paper and found that our simulation almost agrees with the results of the STM.     

Phase transition in a two-dimensional Ising ferromagnet based on the generalized zero-temperature Glauber dynamics

At zero temperature, based on the Ising model, the phase transition in a two-dimensional square lattice is studied using the generalized zero-temperature Glauber dynamics. Using Monte Carlo （MC） renormalization group methods, the static critical exponents and the dynamic exponent are studied; the type of phase transition is found to be of the first order.     

Monte carlo simulations of the two-dimensional two-component plasma on a line

We study by means of Monte Carlo simulations the Kosterlitz-Thouless transition for the two-dimensional, two-component plasma confined on a line.     

Computer simulations of critical phenomena and phase behaviour of fluids

Computer simulation techniques such as Monte Carlo (MC) and Molecular Dynamics (MD) methods yield numerically exact information (apart from statistical errors) on model systems of classical statistical mechanics. However, a systematic limitation is the restriction to a finite (and often rather small) particle number N (or box linear dimension L, respectively). This limitation is particularly restrictive near critical points (due to the divergence of the correlation length of the order parameter) and for the study of phase equilibria (possibly involving interfaces, droplets, etc.). Starting out with simple lattice gas (Ising) models, finite size scaling analyses have been developed to overcome this limitation. These techniques work for both simple Lennard-Jones fluids and their mixtures, including generalizations to approximate models for quadrupolar fluids such as carbon dioxide, benzene etc. and various mixtures, whose phase behaviour can be predicted. A combination of MC and MD allows the study of dynamic critical phenomena, and specialised techniques (umbrella sampling plus thermodynamic integration) yield the surface free energy of droplets as function of droplet size. Thus, computer simulation has become a versatile and widely applicable tool for the study of fluids.     

Monte Carlo study of the antiferromagnetical Ising model on a centred honeycomb lattice

We use the Monte Carlo method to study an antiferromagnetical Ising spin system on a centred honeycomb lattice, which is composed of two kinds of 1/2 spin particles A and B. There exist two different bond energies J_A-A and J_A-B in this lattice. Our study is focused on how the ratio of J_A-B to J_A-A influences the critical behaviour of this system by analysing the physical quantities, such as the energy, the order parameter, the specific heat, susceptibility, {etc} each as a function of temperature for a given ratio of J_A-B to J_A-A. Using these results together with the finite-size scaling method, we obtain a phase diagram for the ratio J_A-B / J_A-A. This work is helpful for studying the phase transition problem of crystals composed of compounds.     

A sport and a pastime: Model design and computation in quantum many-body systems

We summarize the recent developments in the model design and computation for a few representative quantum many-body systems, encompassing quantum critical metals beyond the Hertz-Millis-Moriya framework with pseudogap and superconductivity, SYK non-Fermi-liquid with self-tuned quantum criticality and fluctuation induced superconductivity, and the flat-band quantum Moiré lattice models in continuum where the interplay of quantum geometry of flat-band wave function and the long-range Coulomb interactions gives rise to novel insulating phases at integer fillings and superconductivity away from them. Although the narrative choreography seems simple, we show how important the appropriate model design and their tailor-made algorithmic developments - in other words, the scientific imagination inspired by the corresponding fast experimental developments in the aforementioned systems - compel us to invent and discover new knowledge and insights in the sport and pastime of quantum many-body research.     

Effect of Planar Interfaces on Nucleation in Melting and Crystallization

The effect of planar interfaces on nucleation (namely, on the work of critical cluster formation and their shape) is studied both for crystallization and melting. Advancing an approach formulated about 150 years ago by J. W. Gibbs for liquid phase formation at planar liquid–liquid interfaces, we show that nucleation of liquids in the crystal at crystal–vapor planar interfaces proceeds as a rule with a much higher rate compared to nucleation in the bulk of the crystal. Provided the surface tensions crystal–liquid (σcl), liquid–vapor (σlv), and crystal–vapor (σcv) obey the condition σcv=σcl+σlv, the work of critical cluster formation tends to zero; in the range σcv<σcl+σlv, it is less than one half of the work of critical cluster formation for bulk nucleation. The existence of a liquid–vapor planar interface modifies the work of critical cluster formation in crystal nucleation in liquids to a much less significant degree. The work of critical crystal cluster formation is larger than one half of the bulk value of the work of critical cluster formation, reaching this limit at σcv=σcl+σlv. The shape of the critical clusters can be described in both cases by spherical caps with a radius, R, and a width parameter, h. This parameter, h, is the distance from the cutting plane (coinciding with the crystal–vapor and liquid–vapor planar interface, respectively) to the top of the spherical cap. It varies for nucleation of a liquid in a crystal in the range (h/R)≤1 and for crystal nucleation in a liquid in the range 2≥(h/R)≥1. At σcv=σcl+σlv, the ratio (h/R) of the critical cluster for nucleation in melting tends to zero ((h/R)→0). At the same condition, the critical crystallite has the shape of a sphere located tangentially to the liquid–vapor interface inside the liquid ((h/R)≅2). We present experimental data which confirm the results of the theoretical analysis, and potential further developments of the theoretical approach developed here are anticipated.     

二维自旋系统aging现象的数值模拟研究

应用动力学蒙特卡罗模拟方法，对二维Ising模型和二维XY模型的aging现象展开数值研究.系统在零外场条件下从高温无序相淬火到临界温度T_c时，通过测量自关联函数A(t,t′)，观察到二维Ising模型和二维XY模型的aging现象，获得更精确的动力学临界指数λ_c和z的值.特别是对二维XY模型，当初始态为完全无序态时，模拟结果证实存在关于标度行为的对数修正. 关键词： 蒙特卡罗模拟 相变和临界行为 aging现象     

Reconstruction of the finite size canonical ensemble from incomplete micro-canonical data

In this paper we discuss how partial knowledge of the density of states for a model can be used to give good approximations of the energy distributions in a given temperature range. From these distributions one can then obtain the statistical moments corresponding to e.g. the internal energy and the specific heat. These questions have gained interest apropos of several recent methods for estimating the density of states of spin models. As a worked example we finally apply these methods to the 3-state Potts model for cubic lattices of linear order up to 128. We give estimates of e.g. latent heat and critical temperature, as well as the micro-canonical properties of interest.      

Computer-oriented approach to the ensemble theory

Computer simulation of the ensemble behavior of large interacting systems is hampered by the relative paucity of low-energy configurations. The stochastic sampling must, therefore, be guided toward the capture of configurations which, though rare, aretypical, in the sense of contributing the maximum term of the partition function, Max log . In a previous Monte Carlo study by the author, such a guidance was applied to anab initio construction of lattice configurations with a stochastic chain of steps, the transition probability at each step depending of both near and far neighbors. This study is now put on a more systematic and broader basis. It is argued that any computer study of the emergence of long-range order in large systems must be guided by Max log . Thus, lattice configurations are often constructed by a cyclic variation, which, guided by nearest-neighbor interaction, tries to relax an arbitrary initial configuration toward equilibrium (Metropolis). Such a relaxation may be also guided by Max log , with transition probabilities dependent on both near and far neighbors. Of main interest is the relevance of such a calculation for the actual relaxation behavior of the system, and this is discussed at some length.     

Critical Properties of a Generalized Planar Rotator Model

The critical properties of the planar rotator model with chiral Dzyaloshinsky-Moriya interaction are analyzed using a hybrid Monte Carlo method. Simulations on different lattices conform an observation that there is an XY-like Berezinskii-Kosterlitz-Thouless (BKT) phase transition in this model. The ground state and some thermodynamics properties are also discussed.     

Autocatalytic nature of the bainitic transformation in steels: a new hypothesis

To ensure improvements in predicting the kinetics of bainite formation, it is important to understand the autocatalytic nature of the transformation so that this accelerating effect can be rigorously incorporated in kinetic models. In the present paper, it is assumed that the broad faces of bainitic plates in particular provide new potential nucleation sites for autocatalytic nucleation. The dislocations in the austenite near a bainitic plate are thought to stimulate autocatalysis because carbon is assumed to pile up at these regions and thereby other austenite–bainite interface regions may contain less carbon which promotes nucleation. Based on these assumptions, it is derived that the autocatalytic contribution is proportional to the volume fraction of as-formed bainite, which is consistent with the dependence proposed by Entwisle [V. Raghavan and A.R. Entwisle, Special Report No. 93, The Iron and Steel Institute, London, 1965, p.30] on the basis of empirical knowledge. In addition, it is assumed that autocatalytic nucleation can also depend on the morphology of bainite due to the associated difference in cementite precipitation. This new hypothesis for autocatalysis offers a viable explanation for the irregular variation in kinetics associated with the transition from upper to lower bainite measured for an alloy with eutectoid composition. Furthermore, comparison with experimental data of a Si-rich steel demonstrates that the isothermal kinetics of bainite formation can only be satisfactorily described when the autocatalytic factor is inversely proportional to the thickness of bainitic plates, which is consistent with the model proposed.     

双轴向列相液晶的Monte Carlo模拟

利用Monte Carlo方法模拟棒状液晶分子随温度变化的相变行为,采用热力学统计方法得到能量与温度的关系,得出比热随温度的变化规律,通过图像的峰值确定相变点;重点模拟计算序参数矩阵元与温度的关系,得到不同分子结构参数下液晶系统的温度相图,模拟结果显示,当两个短棒长度相等时,不存在双轴相.     

Nonequilibrium dynamical phase transition of 3D kinetic Ising／Heisenberg spin system

We have studied the nonequilibrium dynamic phase transitions of both three-dimensional (3D) kinetic Ising and Heisenberg spin systems in the presence of a perturbative magnetic field by Monte Carlo simulation. The feature of the phase transition is characterized by studying the distribution of the dynamical order parameter. In the case of anisotropic Ising spin system (ISS), the dynamic transition is discontinuous and continuous under low and high temperatures respectively, which indicates the existence of a tri-critical point (TCP) on the phase boundary separating low-temperature order phase and high-temperature disorder phase. The TCP shifts towards the higher temperature region with the decrease of frequency, i.e. T_{TCP}=1.33×exp(-ω/30.7). In the case of the isotropic Heisenberg spin system (HSS), however, the situation on dynamic phase transition of HSS is quite different from that of ISS in that no stable dynamical phase transition was observed in kinetic HSS after a threshold time. The evolution of magnetization in the HSS driven by a symmetrical external field after a certain duration always tends asymptotically to a disorder state no matter what an initial state the system starts with. The threshold time τ depends upon the amplitude H_{0}, reduced temperature T/T_C and the frequency ω as τ=C·ω^α·H_0^{-β}·(T/T_C)^{-γ}.     

Monte Carlo study of dynamic phase transition in Ising metamagnet driven by oscillating magnetic field

The dynamical responses of Ising metamagnet (layered antiferromagnet) in the presence of a sinusoidally oscillating magnetic field are studied by Monte Carlo simulation. The time average staggered magnetisation plays the role of dynamic order parameter. A dynamical phase transition was observed and a phase diagram was plotted in the plane formed by field amplitude and temperature. The dynamical phase boundary is observed to shrink inward as the relative antiferromagnetic strength decreases. The results are compared with that obtained from pure ferromagnetic system. The shape of dynamic phase boundary observed to be qualitatively similar to that obtained from previous meanfield calculations.     

A kinetic Monte Carlo study of the initial stage of silicon oxidation: Basic mechanisms-induced partial ordering of the oxide interfacial layer

A kinetic Monte Carlo study of the early stage of silicon oxidation is presented. The model assembles the most recently published dedicated surface mechanisms: oxygen incorporations, migrations, charge transfer effects. Simulations of the thermal oxidation at typical manufacturing temperature and pressure conditions are discussed. As revealed recently through Density Functional Theory investigations, we observe hexagonal patterns that can be here extended over the surface giving rise to a new model system of the Si/SiO₂ interface as well as new associated specific defects. We show that our simulator is able to reproduce correctly the oxidation states of the silicon atoms which are specific of the Si/SiO₂ interface.     

A kinetic Monte Carlo method on super-lattices for the study of the defect formation in the growth of close packed structures

A modified Kinetic Lattice Monte Carlo model has been developed to predict growth rate regimes and defect formation in the case of the homo-epitaxial growth of close packed crystalline structures. The model is an improvement over standard Monte Carlo algorithms, which usually retain fixed atom positions and bond partners indicative of perfect crystal lattices. Indeed, we extend the concepts of Monte Carlo growth simulations on super-lattices containing additional sites (defect sites) with respect to those of the reference material. This extension implies a reconsideration of the energetic mapping, which is extensively presented, and allows to describe a complex phenomenology that is out of accessibility of standard stochastic approaches. Results obtained using the Kawasaki and the Bond-Counting rules for the transition probability of the Monte Carlo event are discussed in details. These results demonstrate how the defect types (local or extended), the formation mechanisms and the defect generation regimes can be characterized using our approach.     

Phase Diagrams of a Transverse Ising Model with Interfaces

A transverse Ising model for a magnetic superlattice of spin-1/2 Ising layered media intercalated by periodic interfaces described by the spin-1/2 Ising model is considered. Phase diagrams and different profiles of magnetization determined by the parameters of the model are discussed within a variational procedure based on Bogoliubov's inequality for the free energy. Our results agree to those of the other's work at the limit of Ω = 0.     

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