再结晶和外力场下第二相析出的相场法模拟

在讨论相场法模拟基本方程的基础上,提出了晶界范围宽度的新概念,解释了相场模拟模型中有序化参数梯度范围的物理意义,论证了晶界范围不是晶界原子错排的宽度,而是界面能和界面元素偏析存在范围的观点.建立了一个模拟合金再结晶的相场模型,提出了一系列法则来获得模型中各参数的物理真实值,以AZ31镁合金为例,实现了再结晶过程晶粒长大的真实时间和空间的模拟,通过与试验数据的对比证明了模型的有效性.此外,还列举了相场法模拟Ti-25Al-10Nb合金中O相在外力场作用下析出过程的一系列有趣的新结果,讨论了外力场对第二相析出的重要影响和机理以及模拟结果对合金开发潜在的重要指导意义. 关键词： 相场法 再结晶 析出 外力场     

金属铁中空位团簇演化行为的相场研究

构建了一个定量化的相场模型, 用于研究金属铁(Fe)中空位团簇的演化行为. 基于理想气体自由能函数构造了体系的总能量, 并给出了将相场模型中的计算参数与实验数据相结合的方法. 此相场模型能够定量描述空位团簇在金属Fe中生长和粗化的过程以及晶界对于空位团簇演化过程的影响. 这些结果为进一步研究金属Fe中氢/氦等杂质原子与空位之间的相互作用及其演化行为提供了途径. 关键词： 铁 空位团簇 演化 相场方法     

Phase field modeling of fast crack propagation

We present a continuum theory which predicts the steady state propagation of cracks. The theory overcomes the usual problem of a finite time cusp singularity of the Grinfeld instability by the inclusion of elastodynamic effects which restore selection of the steady state tip radius and velocity. We developed a phase-field model for elastically induced phase transitions; in the limit of small or vanishing elastic coefficients in the new phase, fracture can be studied. The simulations confirm analytical predictions for fast crack propagation.     

A phase field model of deformation twinning: Nonlinear theory and numerical simulations

A continuum phase field theory and corresponding numerical solution methods are developed to describe deformation twinning in crystalline solids. An order parameter is associated with the magnitude of twinning shear, i.e., the lattice transformation associated with twinning. The general theory addresses the following physics: large deformations, nonlinear anisotropic elastic behavior, and anisotropic phase boundary energy. The theory is applied towards prediction of equilibrium phenomena in the athermal and non-dissipative limit, whereby equilibrium configurations of an externally stressed crystal are obtained via incremental minimization of a free energy functional. Outcomes of such calculations are elastic fields (e.g., displacement, strain, stress, and strain energy density) and the order parameter field that describes the size and shape of energetically stable twin(s). Numerical simulations of homogeneous twin nucleation in magnesium single crystals demonstrate fair agreement between phase field solutions and available analytical elasticity solutions. Results suggest that critical far-field displacement gradients associated with nucleation of a twin embryo of minimum realistic size are 4.5%–5.0%, with particular values of applied shear strain and equilibrium shapes of the twin somewhat sensitive to far-field boundary conditions and anisotropy of twin boundary surface energy.     

Influence of the mode of deformation on recrystallisation kinetics in Nickel through experiments,theory and phase field model

Abstract

In this paper, we report the influence of the mode of deformation on recrystallisation kinetics through experiments, theory and a phase field model. Ni samples of 99.6% purity are subjected to torsion and rolling at two equivalent plastic strains and the recrystallisation kinetics and microstructure are compared experimentally. Due to significant differences in the distributions of the nuclei and stored energy for the same equivalent strain, large differences are observed in the recrystallisation kinetics of rolled and torsion-tested samples. Next, a multi-phase field model is developed in order to understand and predict the kinetics and microstructural evolution. The coarse-grained free energy parameters of the phase field model are taken to be a function of the stored energy. In order to account for the observed differences in recrystallisation kinetics, the phase field mobility parameter is a required constitutive input. The mobility is calculated by developing a mean field model of the recrystallisation process assuming that the strain free nuclei grow in a uniform stored energy field. The activation energy calculated from the mobilities obtained from the mean field calculation compares very well with the activation energy obtained from the kinetics of recrystallisation. The recrystallisation kinetics and microstructure as characterised by grain size distribution obtained from the phase field simulations match the experimental results to good accord. The novel combination of experiments, phase field simulations and mean field model facilitates a quantitative prediction of the microstructural evolution and kinetics.     

夹杂理论及其在断裂研究中的应用

利用无限介质中的格林函数,本文首先导出一般形状的夹杂所产生的拘束应力场,夹杂中的无应力应变ε_ij^*可以是位置的函数,在此基础上,给出了平面问题的全部计算公式,文中把裂纹或空腔看做是其弹性常数为零的一种特殊的异性夹杂,在物体受到外加应力场的作用时,计算了与椭圆空腔等效的夹杂的无应力应变,对于扁平形状的夹杂,在其端点附近显示出与裂纹完全类似的r^-1/2式应力奇点,算出了相应的应力强度因子,对于本文结果的一些应用做了讨论,例如椭圆空腔与外加应力场的交互作用,马氏体转变和形变孪晶所伴随形成的微观裂纹等。 关键词：     

Dynamics of late-stage phase separation in crystalline solids

The dynamics of Ostwald ripening in elastically stressed crystalline solids is determined through large-scale numerical simulations. Using the insight provided by the simulations, a theory for the dynamics of late-stage phase separation in elastically anisotropic homogeneous solids is developed. Both the theory and simulations show that for the systems considered elastic stress does not alter the exponent of the temporal power law for the average particle size but does affect the amplitude of the power law in a manner that is only a function of the symmetry of the particle morphology.     

Theory and computer simulation of tweed texture

Abstract

An analytical theory of the ordering interaction J(R _ij ) in structural phase transitions mediated by elastic relaxation in the material is outlined. The ordering process in cell i sets up a local stress field due to the sizes, shapes or displacements of atoms or atomic groups, which is propagated elastically to a distant cell j. The atomistic theory for ferro- and antiferro-elastic transitions takes into account two types of singularity, one due to elastic anisotropy and the other to the Zener interaction J _z of infinite range in ferroelastic transitions. The form of J _k in Fourier space is highly anisotropic with a few “soft” directions coinciding with the orientation of twin boundaries. The asymptoptic J(R) at large R is shown to be very anisotropic as well and decays as R ^?3 in ferroelastic and R ^?5 in antiferroelastic systems.

Computer simulations for a three-dimensional model of about 29,000 particles show a strong tendency to form tweed texture, as observed experimentally. Well above the structural phase transition temperature, the strain fluctuations show well-developed embryos of the tweed texture. On quenching to below the transition temperature, a pronounced micro-twinning appears which follows almost exactly the shape of the embryos and then develops towards a stripe texture. After a certain time needle-shaped domains are formed and a peculiar step-wise process of generating new stripes is observed.     

Traction-free vibration of layered elastic and piezoelectric rectangular parallelepipeds

A variational method is developed to study the traction-free vibration of layered rectangular elastic and piezoelectric parallelepipeds. The weak form of the equations of motion and the charge equation are formulated in rectangular Cartesian coordinates. Approximate solutions to these equations are sought in a form that combines piecewise linear or quadratic Lagrange basis functions through the layered dimension of the solid with continuous global polynomial or trigonometric functions in the plane. This allows for the necessary discontinuity in the shear strain and normal potential gradient across the interface between layers caused by the mismatch in material properties. Numerical results compare very well with those computed by other techniques for layered elastic and piezoelectric plates with simple support and homogeneous parallelepipeds under stress-free conditions.     

Dynamics of reorientation of a constrained nematic elastomer

A model is proposed for the reorientation dynamics of a confined nematic liquid crystal elastomer, where the effect of crosslinks is to couple the director to deformations of the elastic matrix. The model combines the (equilibrium) `neo-classical' theory of liquid crystal rubber elasticity with the simplest time evolution equations for a system described by two coupled, non-conserved order parameters. Relaxation from an orientation imposed by an electric field is studied as a function of elastic softness, starting angle, surface pretilt, and the relative mobilities of director and strain. Most importantly, the absence of a `semi-soft' elastic threshold changes the long-time behaviour of the effective refractive index of the medium from exponential to inverse power law decay. Predictions are compatible with recent experimental results by Chang, Chien and Meyer [Phys. Rev. E 56, 595 (1997)]. Received 22 June 1998     

Reduction of elastic strains in directly-bonded silicon structures

The elastically strained state of the interface in directly-bonded silicon structures has been studied by x-ray diffraction topography and IR spectrometry. The pattern of the contrast observed in the x-ray topographs and the intensity oscillations in the IR spectra indicate a periodic strain distribution caused by the long-period surface microroughness on the plates to be bonded. The local microroughness did not exceed 2 Å, and it did not noticeably affect the interface structure. Two types of the structure were subjected to a comparative analysis, (i) with a smooth interface prepared by standard direct-bonding technology, and (ii) with an interface displaying a regular relief. The strain level in type-II structures was found to be lower by more than an order of magnitude. A model is proposed to account for the observed reduction of elastic strains at the bonded sections of the interface in terms of elastic relaxation of the free surfaces in the relief voids through their deflection and displacement.     

Effects of the orientational distribution of cracks in solids

We derive a theory for the elastic characterization of multicracked solids based on a homogenization technique. We consider a material containing a two-dimensional arbitrary distribution of parallel slit cracks which is elastically equivalent to a crystal with orthorhombic symmetry. We obtain explicit expressions for the macroscopic elastic stiffness tensor which is found to depend upon both the density of cracks and their angular distribution, here described by a suitable order parameter. For the isotropic case, we find that the degradation depends exponentially on the crack density. In addition, we show an unusual elastic behavior of a multicracked medium in the plane strain condition: for a negative Poisson ratio, we obtain an effective Young modulus greater than the actual value of the host matrix.     

A Theory of Non-Linear Elasticity Compatible With the Murnaghan Equation of State

We present an equation of state for a cubic non-linear elastic material in a general state of finite strain. For hydrostatic pressure, the predictions closely follow Murnaghan's well-known equation of state. At 170 kbar, our model differs from Murnaghan's equation by only 1.3%, which contrasts with the currently accepted non-linear elasticity theory that differs by 10% at this pressure. The theory is based on expressing the variation of the elastic constants as a linear function of stress rather than strain. We define a different set of third-order elastic constants, which involve a derivative with respect to stress, and relate these to the conventional third-order elastic constants. We apply the model to GaAs under hydrostatic pressure and we compare the predictions of the conventional non-linear theory with those of the model we present.     

Modeling and computation of two phase geometric biomembranes using surface finite elements

Biomembranes consisting of multiple lipids may involve phase separation phenomena leading to coexisting domains of different lipid compositions. The modeling of such biomembranes involves an elastic or bending energy together with a line energy associated with the phase interfaces. This leads to a free boundary problem for the phase interface on the unknown equilibrium surface which minimizes an energy functional subject to volume and area constraints. In this paper we propose a new computational tool for computing equilibria based on an L² relaxation flow for the total energy in which the line energy is approximated by a surface Ginzburg–Landau phase field functional. The relaxation dynamics couple a nonlinear fourth order geometric evolution equation of Willmore flow type for the membrane with a surface Allen–Cahn equation describing the lateral decomposition. A novel system is derived involving second order elliptic operators where the field variables are the positions of material points of the surface, the mean curvature vector and the surface phase field function. The resulting variational formulation uses H¹ spaces, and we employ triangulated surfaces and H¹ conforming quadratic surface finite elements for approximating solutions. Together with a semi-implicit time discretization of the evolution equations an iterative scheme is obtained essentially requiring linear solvers only. Numerical experiments are presented which exhibit convergence and the power of this new method for two component geometric biomembranes by computing equilibria such as dumbbells, discocytes and starfishes with lateral phase separation.     

Oscillatory Phase of Inflaton and Power-Law Expansion in Bianchi Type-I Universe

A homogeneous massive scalar field, minimally coupled to the spatially homogeneous and anisotropic background metric, in the semiclassical theory of gravity is examined. In the oscillatory phase of inflaton, the approximate leading solution to the semiclassical Einstein equation for the Bianchi type-I universe shows, each scale factor in each direction obeys t ^2/3 power-law expansion. Further noted that the evolution of scale factors are mutually correlated.     

Why is nacre strong? II. Remaining mechanical weakness for cracks propagating along the sheets

In our previous paper (Eur. Phys. J. E 4, 121 (2001)) we proposed a coarse-grained elastic energy for nacre, or stratified structure of hard and soft layers found in certain seashells . We then analyzed a crack running perpendicular to the layers and suggested one possible reason for the enhanced toughness of this substance. In the present paper, we consider a crack running parallel to the layers. We propose a new term added to the previous elastic energy, which is associated with the bending of layers. We show that there are two regimes for the parallel-fracture solution of this elastic energy; near the fracture tip the deformation field is governed by a parabolic differential equation while the field away from the tip follows the usual elliptic equation. Analytical results show that the fracture tip is lenticular, as suggested in a paper on a smectic liquid crystal (P.G. de Gennes, Europhys. Lett. 13, 709 (1990)). On the contrary, away from the tip, the stress and deformation distribution recover the usual singular behaviors ( and 1/, respectively, where x is the distance from the tip). This indicates there is no enhancement in toughness in the case of parallel fracture. Received 16 November 2001     

First-order phase transition in potassium dysprosium tungstate induced by the field renormalization and softening of the elastic moduli in the vicinity of a structural Jahn-Teller-type transition

The magnetostriction of KDy(WO₄)₂ single crystals is measured in an external magnetic field at temperatures below the temperature of a structural phase transition of the Jahn-Teller type. A steplike irreversible variation in the elastic strain is observed to occur with an increase in the magnetic field applied along the a or b axis of the monoclinic cell of the crystal. The residual change in the strain is retained after changing the sign of the magnetic field. The return to the initial state characterized by field-induced jumps in the strain is possible only after thermal cycling well above the structural phase transition temperature. The theory of this phenomenon is developed using a phenomenologically derived thermodynamic potential of the elastic sub-system that takes into account the crystal symmetry and the field renormalization of the elastic moduli. The jumplike transitions are interpreted as being due to the magnetic softening of the elastic moduli in the vicinity of the structural phase transition temperature.     

Structural stability and theoretical strength of the single crystal Ag under uniaxial loading

The structural stability and theoretical strength of FCC crystal Ag under uniaxial loading have been investigated by combining MAEAM with Wang modified Born stability criteria. The results reveal that, under sufficient compression, there exists a stress-free BCC phase, which is unstable and slips spontaneously to a stress-free mBCT phase by consuming internal energy. The stable region ranges from −2.076 to 4.390 GPa in the theoretical strength or from −7.972% to 8.721% in the strain correspondingly. The calculated structural energy difference between the BCC and FCC phase is in good agreement with the experimental value.     

Energetic variational approaches in modeling vesicle and fluid interactions

In this paper, we establish a hydrodynamic system to study vesicle deformations under external flow fields. The system is in the Eulerian formulation, involving the coupling of the incompressible flow system and a phase field equation. The phase field mixing energy can be viewed as a physical approximation/regularization of the Helfrich energy for an elastic membrane. We derive a self-consistent system of equations describing the dynamic evolution of vesicles immersed in an incompressible, Newtonian fluid, using an energetic variational approach. Numerical simulations of the membrane deformations in flow fields can be conducted based on the developed model.