Multiscale modeling of precipitate microstructure evolution

We demonstrate how three "state-of-the-art" techniques may be combined to build a bridge between atomistics and microstructure: (1) first-principles calculations, (2) a mixed-space cluster expansion approach, and (3) the diffuse-interface phase-field model. The first two methods are used to construct the driving forces for a phase-field microstructural model of theta'- Al2Cu precipitates in Al: bulk, interfacial, and elastic energies. This multiscale approach allows one to isolate the physical effects responsible for precipitate microstructure evolution.     

The kinetics of diffusive phase transformations in the light of trans-interface diffusion

A variety of models with detailed coupling of thermodynamics and kinetics at a migrating interface has been developed for simulating diffusive phase transformations. A classification of such models is possible by the way the processes associated with the migrating interface are treated. In case of sharp interface models, the interfacial processes are assumed to be fast enough to not influence overall phase transformation kinetics (i.e. local equilibrium holds), or an effective mobility is attributed to the interface, which is also known as mixed-mode approach. In case of models treating an interface with finite thickness, the kinetic processes inside the interface are described in detail. In this work, a quasi-sharp interface model is analysed using the thermodynamic extremal principle. By this procedure, the implicit assumptions behind the modelling approach are revealed, and the evolution equations are derived. By means of a thick interface model, the contact conditions at both sides of a migrating interface are calculated, and the driving forces for interface migration and trans-interface diffusion are obtained. Based on these driving forces, the quasi-sharp interface model is evaluated and an effective interface diffusion coefficient is calculated.     

Phase-field formulation for quantitative modeling of alloy solidification

A phase-field formulation is introduced to simulate quantitatively microstructural pattern formation in alloys. The thin-interface limit of this formulation yields a much less stringent restriction on the choice of interface thickness than previous formulations and permits one to eliminate nonequilibrium effects at the interface. Dendrite growth simulations with vanishing solid diffusivity show that both the interface evolution and the solute profile in the solid are accurately modeled by this approach.     

Scale-bridging phase-field simulations of microstructure responses on nucleation in metals and colloids

In the present studies we investigate the connection between atomistic simulation methods, i.e. molecular dynamics (MD) and phase-field crystal (PFC), to the mesoscopic phase-field methods (PFM). While the first describes the evolution of a system on the basis of motion equations of particles the second uses a Cahn–Hilliard type equation to described an atomic density field and the third grounds on the evolution of continuous local order parameter field. The first aim is to point out the ability of the mesoscopic phase-field method to make predictions of growth velocity at the nanoscopic length scale. Therefore the isothermal growth of a spherical crystalline cluster embedded in a melt is considered. We also show simulation techniques that enable to computationally bridge from the atomistic up to the mesoscopic scale. We use a PFM to simulate symmetric thermal dendrites started at an early stage of solidification related to nucleation. These techniques allow to simulate three dimensional dendrites from the state of nuclei (≈50?Å) converted from MD up to a size of some μm where ternary side-arms start to grow.     

Unified phase-field model for epitaxial growth of multi-scale three-dimensional islands on insulating surfaces

In this paper we present a unified phase-field model for non-equilibrium growths of various three-dimensional metal islands on insulating surfaces. We introduce a phase-field variable to distinguish the island from the non-island regions and substrate and a density variable to describe local density of deposited adatoms. Two partial differential equations with appropriate boundary conditions, as the governing equations, are used to describe the evolution of the three-dimensional metal islands and the diffusion of adatoms. We solve the equations by using an adaptive mesh refinement method so that we can simulate the non-equilibrium growth of three-dimensional metal islands from tens of nanometers to several micrometers. We investigate the dependence of simulated results on the model parameters and experimental conditions. Equilibrium shape of such islands can be obtained through sufficient post-deposition relaxation. Experimental trends of island size and shape on various scales are obtained with reasonable parameters. This method should be a good approach to non-equilibrium growths of multi-scale three-dimensional metal islands.     

Computational study of plasma-solid interaction in argon plasma with inclusion of magnetic field

In the presented contribution two groups of techniques of computational physics were used for the study of sheath structure in the DC glow discharge in argon plasma – the fluid modelling describing macroscopic plasma phenomena and the particle modelling providing more detailed insight into the plasma processes. A comparison of different computational methods is given with attention to the efficiency of computer codes in two dimensions. Another point of interest is the inclusion of external magnetic field into the models and its effect on the sheath structure.     

A note on fractional linear pure birth and pure death processes in epidemic models

In this note we highlight the role of fractional linear birth and linear death processes, recently studied in Orsingher et al. (2010) [5] and Orsingher and Polito (2010) [6], in relation to epidemic models with empirical power law distribution of the events. Taking inspiration from a formal analogy between the equation for self-consistency of the epidemic type aftershock sequences (ETAS) model and the fractional differential equation describing the mean value of fractional linear growth processes, we show some interesting applications of fractional modelling in studying ab initio epidemic processes without the assumption of any empirical distribution. We also show that, in the framework of fractional modelling, subcritical regimes can be linked to linear fractional death processes and supercritical regimes to linear fractional birth processes.Moreover we discuss a simple toy model in order to underline the possible application of these stochastic growth models to more general epidemic phenomena such as tumoral growth.     

力和扩散机理下外延形貌的演化分析

本文提出了一个新的基于扩散界面的相场模型来描述外延生长中岛的形核、生长及熟化过程. 该模型同时考虑了弹性场、表面能、沉积、扩散、解吸和能量势垒等热力学及动力学过程对表面纳米形貌的影响. 采用经典的BCF模型来描述生长中的扩散形核过程, 而采用一个新的包含弹性应变能的自由能函数, 通过变分得到一个描述多层岛生长的相场方程, 该方法可以有效地描述外延生长中复杂的外延形貌. 采用有限差分格式对非线性耦合方程组进行求解. 数值结果显示, 该模型可以真实地再现外延生长中多层岛结构(即山丘状形貌)的演化过程, 模拟结果与已有实验结果一致. 同时模拟了生长过程中随外延形貌演化而形成的复杂生长应力, 研究表明, 在生长过程中, 岛中存在着复杂的应力分布, 且在岛边界处应力达到局部最大, 这与实验结果定性一致. 此外, 本文的重要发现是, 外延生长中的应力演化明显地影响原子的扩散过程, 当应力存在时, 外延结构变化较无弹性场时变快. 该项研究对理解外延生长中各物理机理的协同作用有重要的指导意义.     

瓶颈处车辆横纵向行为建模与分析

车辆的横向偏移现象在现实的交通流中广泛存在, 交通瓶颈处的横向偏移现象往往更加显著. 车辆间横纵向的运动相互干扰, 使得瓶颈交通流组织十分混乱, 通行能力受到显著影响. 为了研究瓶颈处车辆横纵向行为规律及其对交通流的影响, 提出一个考虑横向偏移特征的车辆行为模型: 通过引入目标转向角概念,并结合经典优化速度模型, 给出了用于描述车辆的横纵向运动规律的运动方程, 同时通过分析车辆横向偏移特征, 制定了基于车辆行驶状态划分的目标转向角确定规则集. 数值模拟结果表明: 车辆的横向偏移会对交通流的运行产生影响, 在一定的横向偏移反应阈值下, 瓶颈处横向干扰于交通流的影响随着密度的增加而增加; 同时观察到了实际城市交通瓶颈的宏观及微观现象, 验证了模型的有效性. 关键词： 交通流 瓶颈 车辆行为 横向偏移特征     

耦合界面力的两相流相场格子Boltzmann模型

提出了一种改进的基于相场理论的两相流格子Boltzmann模型.通过引入一种新的更加简化的外力项分布函数,使得此模型克服了前人工作中界面力尺度与理论分析不一致的问题,并且通过Chapman-Enskog多尺度分析表明,所提出的模型能够准确恢复到追踪界面的Cahn-Hilliard方程和不可压的Navier-Stokes方程,并且宏观速度的计算更为简化.利用所提模型对几个经典两相流问题,包括静态液滴测试、液滴合并问题、亚稳态分解以及瑞利-泰勒不稳定性进行了数值模拟,发现本模型可以获得量级为10^-9极小的虚假速度,并且这些算例获取的数值解与解析解或已有的文献结果相吻合,从而验证了模型的准确性和可行性.最后,利用所发展的两相流格子Boltzmann模型研究了随机扰动的瑞利-泰勒不稳定性问题,并着重分析了雷诺数对流体相界面的影响.发现对于高雷诺数情形,在演化前期,流体界面出现一排“蘑菇”形状,而在演化后期,流体界面呈现十分复杂的混沌拓扑结构.不同于高雷诺数情形,低雷诺数时流体界面变得相对光滑,在演化后期未观察到混沌拓扑结构.     

ANGEL program: Solution of large systems of linear differential equations describing nonstationary processes using CUDA technology

This paper presents the formulation of the problem and the methodical approach for solving large systems of linear differential equations describing nonstationary processes with the use of CUDA technology; this approach is implemented in the ANGEL program. Results for a test problem on transport of radioactive products over loops of a nuclear power plant are given. The possibilities for the use of the ANGEL program for solving various problems that simulate arbitrary nonstationary processes are discussed.     

Quantum mechanics of leptogenesis

Thermal leptogenesis is an attractive mechanism that explains in a simple way the matter-antimatter asymmetry of the universe. It is usually studied via the Boltzmann equations, which describes the time evolution of particle densities or distribution functions in a thermal bath. The Boltzmann equations are classical equations and suffer from basic conceptual problems and they lack to include many quantum phenomena. We show how to address leptogenesis systematically in a purely quantum way, by describing non-equilibrium excitations of a Majorana particle in the Kadanoff-Baym equations with significant emphasis on the initial and boundary conditions of the solutions. We apply our results to thermal leptogenesis, computing analytically the asymmetry generated, comparing it with the semiclassical Boltzmann approach. The non-locality of the Kadanoff-Baym equations shows how off-shell effects can have a huge impact on the generated asymmetry. The insertion of standard model decay widths to the particles excitations of the bath is also discussed. We explain how with a trivial insertion of these widths we regain locality on the processes.     

Numerical modeling of laser–matter interaction in the region of “low” laser parameters

The interaction of laser radiation with matter leads to the certain kinds of modelling of its surface or volume. These effects have been demonstrated for a lot of materials, even causing the formation of new scientific and industrial domain, which is undoubtedly laser material processing and as well as laser cleaning of artworks. Those applications lie in the so-called “low' region of laser energy densities, represented for short laser pulses by power densities below 10⁹ W/cm². Paper presents set of equations describing in one-dimensional (1D) model phenomena accompanying to laser–matter interaction. Target geometry includes two and four layers of different materials, irradiated by ns laser pulses. Effects of radiation absorption and transport, heat conductivity, target transit to plastic state, melting and evaporation are taken into consideration. The part of the paper is devoted to the discussion of numerical results, selected in such a way to illustrate the phenomenon of radiation interaction with materials as well as to show, in whole, possibilities of computer simulation methods.     

Modelling of long term kinetic evolution: a fruitful relationship between experiment and theoretical development

Recent developments in multi-scale modelling, based on atomic scale calculations, are leading to a growing conviction that modelling will soon be used to design material components for nuclear reactors. In this article we discuss this assumption on the basis of the relationship between experimental studies and theoretical calculations of the microstructural evolution of materials under irradiation. In the first part of the paper, the available numerical models for long term microstructural evolutions are briefly reviewed. The experimental methods are presented in a second part. In the third part, several examples of fruitful relationships between modelling and experiments are discussed. To cite this article: A. Barbu, C. R. Physique 9 (2008).     

Phase-field modeling of void evolution and swelling in materials under irradiation

Void swelling is an important phenomenon observed in both nuclear fuels and cladding materials in operating nuclear reactors. In this work we develop a phase-field model to simulate void evolution and void volume change in irradiated materials. Important material processes, including the generation of defects such as vacancies and self-interstitials, their diffusion and annihilation, and void nucleation and evolution, have been taken into account in this model. The thermodynamic and kinetic properties, such...     

Bridging the phase-field and phase-field crystal approaches for anisotropic material systems

In this paper the amplitude representation of the anisotropic phase-field crystal (APFC) model recently proposed as a generalized model for isotropic as well as anisotropic crystal lattice systems is developed. The relationship between the amplitude equations and the standard phase-field model for solidification of pure substances with elasticity effects is derived which provide an explicit connection between the phase-field and APFC models. On the one hand we present a computationally more efficient model and highlight its potential as a bridge between the PFC and phase-field models with anisotropic interface energies and kinetics on the other hand.