作用力求取方法对多相伪势模型的影响

基于伪势模型将有效密度和势函数结合计算粒子间相互作用力,提出一种改进描述气液相变的格子Boltzmann模型.对不同状态方程控制的单组份流体相变过程进行模拟发现,与单纯由有效密度或势函数计算粒子间相互作用力的方法相比,该模型的结果与Maxwell构建更吻合,且最大伪速度更小,扩大了温度的计算范围,提高了模型的稳定性.基于Laplace定律对界面现象模拟结果进行讨论,模拟结果与Laplace定律吻合.     

关于铁的势函数的研究

本文介绍了由Voter-Chan提出的嵌入式原子势模型(EAM),运用该原子势计算了单晶铁的弹性常数和在高压下的固固相变.模拟结果显示此EAM势描述铁的弹性常数与实验值有一定的偏离,但是却比较好的反映了铁在高压下的相变.此EAM势模型可以用来进一步研究铁在极端条件下的相变过程等,对相变的微观机制进行更细致深入的研究.     

池沸腾中气泡生长过程的格子Boltzmann方法模拟

在通过引入精确差分方法的单组分多相格子Boltzmann模型的基础上耦合能量方程,并考虑流体与固壁间的相互作用力来调节气泡与固壁间的接触角,从而建立了一种新的描述气液相变的格子Boltzmann理论模型. 为验证该模型的正确性,利用其对工质为水的相变过程进行了模拟,发现模拟结果与实验值符合良好;进而利用其验证Laplace定律,发现计算所得的水的表面张力与实验值甚为符合. 为考察该模型处理复杂相变问题的能力,利用其对工质为水的池沸腾中的气泡生长过程进行模拟,发现气泡脱离直径与g^{-0 关键词： 格子Boltzmann方法 池沸腾 气泡生长过程 接触角}     

铈低压冲击相变数值模拟研究

对金属铈低压冲击γ→α相变进行了数值模拟研究.冲击加载实验的速度剖面结果表明,铈的低压相变过程中两相之间的转换较为光滑,无明显间断,其相变过程存在动态因素.通过分析金属铈低压冲击加载和卸载下的典型物理过程,对材料本构关系、Hugoniot关系和相变与逆相变过程进行了理论研究.获取了铈低压相变前后的本构关系及状态方程,并建立了非平衡相变理论模型.数值计算结果与平面冲击实验符合较好,表明该相变动态模型能够较好地描述铈的低压冲击加载和卸载过程.     

Fe-C合金中形变诱导动态相变的蒙特卡罗模拟

采用蒙特卡罗（MC）方法模拟了Fe-C合金在奥氏体-铁素体相变的平衡温度之上的形变诱导动态相变过程.通过建立合适的MC规则,在一个MC模型中同时实现了奥氏体-铁素体相变、铁素体-奥氏体逆相变以及奥氏体动态再结晶过程的模拟.同时,一个基于矢量变换的拓扑模型被嵌入此MC相变模型,用来跟踪由于塑性变形导致的晶粒形貌变化.在此基础上模拟分析了动态相变过程中铁素体的形成特点,讨论了由于相变、逆相变和动态再结晶交互作用所带来的影响. 关键词： 形变诱导动态相变 蒙特卡罗模型 动态再结晶 介观模拟     

格子Boltzmann方法模拟融化相变过程

建立融化和自然对流耦合的格子Boltzmann双分布函数模型,采用焓法迭代求解相变非线性源项,并通过变松弛时间方法处理固液两相变热物性间题.热传导融化过程的计算值与分析解的对比分析说明该模型能够准确地模拟融化过程.自然对流条件下融化过程的模拟结果表明自然对流在一定程度上影响了融化传热及融化速率等,体现出与热传导融化不同...     

玻璃熔窑内配合料熔化的相变模型

配合料熔化模型是玻璃熔窑整体数学模型的重要组成部分，配合料熔化模型合理性影响到玻璃液流数值模拟结果的真实性。本文引入焓方法建立了新的配合料熔化“相变模型”。新模型不但考虑了配合料在水平方向上的温度变化，更考虑了在料层厚度方向上的温度变化及固相到液相的转变。应用新模型计算配合料的非等温相变，可以获得配合料熔化过程更多的信息，模拟结果更接近实际情况。     

超薄膜磁性材料上XY模型的临界现象

采用经典XY模型，阐明了三角格子上层状超薄膜磁性材料的相变和临界现象.并用Monte-Carlo方法对该模型的内部能量、比热、chirality等热力学量进行了计算.使用finite-size scaling 分析法对临界现象的性质进行了论述.通过上述分析和计算，发现该模型在反强磁性层与强磁性层内的chirality在一定范围内随温度的变化急剧增加，这是一种新的chirality相变；而在另一范围内存在Kosterliz-Thouless相变和通常的chirality相变.这种新的chirality相变的 关键词： 层状XY模型 临界现象 Monte-Carlo模拟 磁性薄膜     

广义等温等压系综-分子动力学模拟全原子水的气液共存形貌

探测相变过程中瞬时共存相的形貌等特征对理解其微观机制十分重要.本文应用广义等温等压系综-分子动力学模拟方法,研究全原子水模型的气液两相平衡及相变的中间过程.研究发现,此广义系综方法能够通过持续降温,连续地历经从气态、气液共存到液态的整个相变过程,通过持续升温历经其相反过程,而不会发生标准正则系综中的过饱和热滞现象.该方法不需要使用副本交换等增强抽样方法,因此可以用于较大体系的研究,多个独立的模拟即能获得整个气态液态区的平衡性质及共存相特征.本文还提出了计算气液共存界面面积的新方法,给出了水的气液共存界面形状随温度、压强的变化规律.结果表明,低压时水的气液共存界面因其较大的表面张力而接近球面,符合经典成核理论的描述,但随着压强升高接近其临界压强时,气态和液态的差别减小,界面的表面张力变小,界面形状变为无规则的枝杈结构,表现为二阶相变特征.     

PEMFC的两种三维两相非等温数值计算的对比

采用两相非等温模型,分别针对具有27条流道的全电池和典型单元的稳态工作过程进行了三维数值模拟,并着重对比和分析了2种模型液态水饱和度、相变源项和温度的计算结果.发现在相同计算工况和计算条件下,目前文献中广为采用典型单元模型和全电池模型的模拟结果无论是变化趋势还是变化幅度均存在很大差异,如典型单元模型中液态水饱和度远低于全电池模型的情形.这些差别主要是由于两种模型边界条件的设置所引起的.因此即使在相同的计算条件下目前文献中广为采用的典型单元模型和全电池模型所模拟出的PEMFC过程并不是同一过程.     

Dynamics of a quantum phase transition

We present two approaches to the dynamics of a quench-induced phase transition in the quantum Ising model. One follows the standard treatment of thermodynamic second order phase transitions but applies it to the quantum phase transitions. The other approach is quantum, and uses Landau-Zener formula for transition probabilities in avoided level crossings. We show that predictions of the two approaches of how the density of defects scales with the quench rate are compatible, and discuss the ensuing insights into the dynamics of quantum phase transitions.     

Tricritical point of the three-dimensional Potts model (q = 4) with quenched nonmagnetic disorder

The effect of quenched nonmagnetic impurities on the phase transitions in the three-dimensional Potts model with the number of spin states q = 4 for the case of the simple cubic lattice is studied using the Monte Carlo method. The phase transitions in this model are studied for spin density p ranging from 1.0 to 0.70. The position of the tricritical point at the phase diagram is determined.     

Self-organized criticality and 1/f fluctuation under conditions of nonequilibrium phase transitions

The results are given of an experimental investigation of fluctuation phenomena under conditions of electric arc discharge. Fluctuations are observed whose spectral density is inversely proportional to frequency (1/f noise). Power dependences are revealed of the fluctuation distribution functions. The behavior of spectral density and of distribution functions is associated with the simultaneous occurrence of various nonequilibrium phase transitions. Within the framework of the mean field theory, a mathematical model is suggested of interacting nonequilibrium phase transitions in a distributed system, which predicts the self-organization of the critical state and the generation of fluctuations with diverging spectral characteristics. An adequate agreement is observed between the suggested model and experimental data.     

A model for nuclear matter fragmentation: phase diagram and cluster distributions

We develop a model in the framework of nuclear fragmentation at thermodynamic equilibrium which can be mapped onto an Ising model with constant magnetization. We work out the thermodynamic properties of the model as well as the properties of the fragment size distributions. We show that two types of phase transitions can be found for high density systems. They merge into a unique transition at low density. An analysis of the critical exponents which characterize observables for different densities in the thermodynamic limit shows that these transitions look like continuous second-order transitions.     

Freezing transition in bi-directional CA model for facing pedestrian traffic

We present a bi-directional cellular automaton (CA) model for facing traffic of pedestrians on a wide passage. The excluded-volume effect and bi-directionality of facing traffic are taken into account. The CA model is not stochastic but deterministic. We study the jamming and freezing transitions when pedestrian density increases. We show that the dynamical phase transitions occur at three stages with increasing density. There exist four traffic states: the free traffic, jammed traffic 1, jammed traffic 2, and frozen state. At the frozen state, all pedestrians stop by preventing from going ahead each other. At three transitions, the pedestrian flow changes from the free traffic through the jammed traffic 1 and jammed traffic 2, to the frozen state.     

Formation of polymorphic cluster phases for a class of models of purely repulsive soft spheres

We present results from density functional theory and computer simulations that unambiguously predict the occurrence of first-order freezing transitions for a large class of ultrasoft model systems into cluster crystals. The clusters consist of fully overlapping particles and arise without the existence of attractive forces. The number of particles participating in a cluster scales linearly with density, therefore the crystals feature density-independent lattice constants. Clustering is accompanied by polymorphic bcc-fcc transitions, with fcc being the stable phase at high densities.     

Symmetry Restoring Phase Transitions at High Density in a 4D Nambu-Jona-Lasinio Model with a Single Order Parameter

High density phase transitions in a 4-dimensional Nambu-dona-Lasinio model containing a single symmetry breaking order parameter coming from the fermion-antifermion condensates are researched and expounded by means of both the gap equation and the effective potential approach. The phase transitions are proven to be second-order at a high temperature T; however at T = 0 they are first- or second-order, depending on whether A/m(0), the ratio of the momentum cutoff A in the fermion-loop integrals to the dynamical fermion mass m(0) at zero temperature, is lessthan 3.387 or not. The former condition cannot be satisfied in some models. The discussions further show complete effectiveness of the critical analysis based on the gap equation for second order phase transitions including determination of the condition of their occurrence.     

Symmetry Restoring Phase Transitions at High Density in a 4D Nambu-Jona-Lasinio Model with a Single Order Parameter

High density phase transitions in a 4-dimensional Nambu-Jona-Lasinio model containing a single symmetry breaking order parameter coming from the fermion-antifermion condensates are researched and expounded by means of both the gap equation and the effective potential approach. The phase transitions are proven to be second-order at a high temperature T; however at T = 0 they are first- or second-order, depending on whether A/m(0), the ratio of the momentum cutoff A in the fermion-loop integrals to the dynamicalfermion mass m(0) at zero temperature, is less than 3.387 or not. The former condition cannot be satisfied in some models. The discussions further show complete effectiveness of the critical analysis based on the gap equation for second order phase transitions including determination of the condition of their occurrence.     

The density of states for an antiferromagnetic Ising model on a triangular lattice

The Wang-Landau algorithm is an efficient Monte Carlo approach to the density of states of a statistical mechanics system. The estimation of state density would allow the computation of thermodynamic properties of the system over the whole temperature range. We apply this sampling method to study the phase transitions in a triangular Ising model. The entropy of the lattice at zero temperature as well as other thermodynamic properties is computed. The calculated thermodynamic properties are explained in the context of the magnetic phase transition.