Micromechanical modeling of stress-induced phase transformations. Part 2. Computational algorithms and examples

Based on the theory developed in Part 1 of this paper [Levitas, V.I., Ozsoy, I.B., 2008. Micromechanical modeling of stress-induced phase transformations. Part 1. Thermodynamics and kinetics of coupled interface propagation and reorientation. Int. J. Plasticity. doi:10.1016/j.ijplas.2008.02.004], various non-trivial examples of microstructure evolution under complex multiaxial loading are presented. For the case without interface rotation, the effect of the athermal thresholds for austenite (A)–martensite (M) and martensitic variant M_I–variant M_II interfaces and loading paths on stress–strain curves and phase transformations was studied. For coupled interface propagation and rotation, two types of numerical simulations were carried out. The tetragonal–orthorhombic transformation has been studied under general three-dimensional interface orientation and zero athermal threshold. The cubic–tetragonal transformation was treated with allowing for an athermal threshold and interface reorientation within a plane. The effect of the athermal threshold, the number of martensitic variants and an interface orientation in the embryo was studied in detail. It was found that an instability in the interface normal leads to a jump-like interface reorientation that has the following features of the energetics of a first-order transformation: there are multiple energy minima versus interface orientation that are separated by an energy barrier; positions of minima do not change during loading but their depth varies; when the barrier disappears (i.e. one of the minima transforms to the local saddle or maximum points), the system rapidly evolves toward another stable orientation. Depending on the loading and material parameters, we observed a large continuous change in interface orientation, a jump in interface reorientation, a jump in volume fractions and stresses, an expected stress relaxation during the phase transition and unexpected stress growth during the transition because of large change in elastic moduli.     

Micromechanical modeling of stress-induced phase transformations. Part 1. Thermodynamics and kinetics of coupled interface propagation and reorientation

The universal (i.e. independent of the constitutive equations) thermodynamic driving force for coherent interface reorientation during first-order phase transformations in solids is derived for small and finite strains. The derivation is performed for a representative volume with plane interfaces, homogeneous stresses and strains in phases and macroscopically homogeneous boundary conditions. Dissipation function for coupled interface (or multiple parallel interfaces) reorientation and propagation is derived for combined athermal and drag interface friction. The relation between the rates of single and multiple interface reorientation and propagation and the corresponding driving forces are derived using extremum principles of irreversible thermodynamics. They are used to derive complete system of equations for evolution of martensitic microstructure (consisting of austenite and a fine mixture of two martensitic variants) in a representative volume under complex thermomechanical loading. Viscous dissipation at the interface level introduces size dependence in the kinetic equation for the rate of volume fraction. General relationships for a representative volume with moving interfaces under piece-wise homogeneous boundary conditions are derived. It was found that the driving force for interface reorientation appears when macroscopically homogeneous stress or strain are prescribed, which corresponds to experiments. Boundary conditions are satisfied in an averaged way. In Part 2 of the paper [Levitas, V.I., Ozsoy, I.B., 2008. Micromechanical modeling of stress-induced phase transformations. Part 2. Computational algorithms and examples. Int. J. Plasticity (2008)], the developed theory is applied to the numerical modeling of the evolution of martensitic microstructure under three-dimensional thermomechanical loading during cubic-tetragonal and tetragonal-orthorhombic phase transformations.     

A phase field model for failure in interconnect lines due to coupled diffusion mechanisms

We describe a diffuse interface, or phase field model for simulating electromigration and stress-induced void evolution and growth in interconnect lines. Microstructural evolution is tracked by defining an order parameter, which takes on distinct uniform values within solid material and voids, and varying rapidly from one to the other over narrow interfacial layers associated with the void surfaces. The order parameter is governed by a form of the Cahn-Hilliard equation. An asymptotic analysis demonstrates that the zero contour of order parameter tracks the motion of a void evolving by coupled surface and lattice diffusion, driven by stress, electron wind and vacancy concentration gradients. Efficient finite element schemes are described to solve the modified Cahn-Hilliard equation, as well as the equations associated with the accompanying mechanical, electrical and bulk diffusion problems. The accuracy and convergence of the numerical scheme is investigated by comparing results to known analytical solutions. The method is applied to solve various problems involving void growth and evolution in representative interconnect geometries.     

Evolution of a long-wave train in loss of stability of a phase interface in geothermal systems

The transition to instability of phase interfaces in geothermal systems when a water stratum overlies a steam stratum and the most unstable mode corresponds to zero wavenumber is considered. The nonlinear Kolmogorov-Petrovskii-Piskunov equation describing the evolution of a narrow strip of weakly unstable modes is obtained. This equation is an analog of the well-known Ginzburg-Landau equation corresponding to the case of destabilization of modes with finite wavenumbers. It is shown that in the neighborhood of the critical points there exist two locations of the plane phase interface which coincide at the instant at which the instability threshold is reached and then disappear.     

Transition to instability of a phase interface in a porous medium in the isothermal approximation

The stability of the phase interface in geothermal systems is considered in the isothermal approximation with allowance for capillary effects. The dispersion relation is obtained and the domains of stability and instability of steady-state vertical flows are found. Possible types of transition to instability, namely, transitions with the most unstable mode corresponding to zero and infinite wavenumbers or to all wavenumbers simultaneously, are described. In the first case the nonlinear Kolmogorov-Petrovskii-Piskunov equation describing the evolution of a narrow strip of weakly unstable modes on the stability threshold is derived. The effect of the parameters of the system on its stability is investigated.     

温度对冲击相变波传播的影响

冲击加载下,相界面的传播是一热力耦合过程。相变波阵面不仅是力学和物质间断面,也是温度界面。为考虑温度对相变波传播的影响,本文首先建立了相界面上的热传导方程和热力耦合的相变本构方程,然后采用一维特征线理论和有限差分数值计算相结合的方法,分析了温度界面和相变波的基本相互作用规律,进而给出了连续温度梯度下和绝热冲击下相变波传播规律。结果表明,温度对相变波传播的作用主要体现在两个方面,一方面是作为温度界面将与各类间断面相互作用,另一方面冲击相变波阵面后区域热力学状态变化影响卸载波结构。其原因在于相变方式（可逆、不可逆）和相变阈值应力具有强烈的温度相关性。     

An analytical study on the instability phenomena during the phase transitions in a thin strip under uniaxial tension

In the experiments on stress-induced phase transitions in SMA strips, several interesting instability phenomena have been observed, including a necking-type instability (associated with the stress drop), a shear-type instability (associated with the inclination of the transformation front) and an orientation instability (associated with the switch of the inclination angle). In order to shed more lights on these phenomena, in this paper we conduct an analytical study. We consider the problem in a three-dimensional setting, which implies that one needs to study the difficult problem of solution bifurcations of high-dimensional nonlinear partial differential equations. By using the smallness of the maximum strain, the thickness and width of the strip, we use a methodology, which combines series expansions and asymptotic expansions, to derive the asymptotic normal form equations, which can yield the leading-order behavior of the original three-dimensional field equations. An important feature of the second normal form equation is that it contains a turning point for the localization (necking) solution of the first equation. It is the presence of such a turning point which causes the inclination of the phase transformation front. The WKB method is used to construct the asymptotic solutions, which can capture the shear instability and the orientation instability successfully. Our analytical results reveal that the inclination of the transformation front is a phenomenon of localization-induced buckling (or phase-transition-induced buckling as the localization is caused by the phase transition). Due to the similarities between the development of the Luders band in a mild steel and the stress-induced transformations in a SMA, the present results give a strong analytical evidence that the former is also caused by macroscopic effects instead of microscopic effects. Our analytical results also reveal more explicitly the important roles played by the geometrical parameters.     

Size effects in martensitic microstructures: Finite-strain phase field model versus sharp-interface approach

A finite-strain phase field model for martensitic phase transformation and twinning in shape memory alloys is developed and confronted with the corresponding sharp-interface approach extended to interfacial energy effects. The model is set in the energy framework so that the kinetic equations and conditions of mechanical equilibrium are fully defined by specifying the free energy and dissipation potentials. The free energy density involves the bulk and interfacial energy contributions, the latter describing the energy of diffuse interfaces in a manner typical for phase-field approaches. To ensure volume preservation during martensite reorientation at finite deformation within a diffuse interface, it is proposed to apply linear mixing of the logarithmic transformation strains. The physically different nature of phase interfaces and twin boundaries in the martensitic phase is reflected by introducing two order-parameters in a hierarchical manner, one as the reference volume fraction of austenite, and thus of the whole martensite, and the second as the volume fraction of one variant of martensite in the martensitic phase only. The microstructure evolution problem is given a variational formulation in terms of incremental fields of displacement and order parameters, with unilateral constraints on volume fractions explicitly enforced by applying the augmented Lagrangian method. As an application, size-dependent microstructures with diffuse interfaces are calculated for the cubic-to-orthorhombic transformation in a CuAlNi shape memory alloy and compared with the sharp-interface microstructures with interfacial energy effects.     

双材料界面裂纹复应力强度因子的正则化边界元法

双材料界面裂纹渐近位移和应力场表现出剧烈的振荡特性, 许多用于表征经典平方根($r^{1/2})$和负平方根($r^{-1/2})$渐近物理场的传统数值方法失效, 给界面裂纹复应力强度因子($K_{1} +{i}K_{2} )$的精确求解增加了难度. 引入一种含有复振荡因子的新型"特殊裂尖单元", 可精确表征裂纹尖端渐近位移和应力场的振荡特性, 在避免裂尖区域高密度网格剖分的情况下, 可实现双材料界面裂纹复应力强度因子的精确求解. 此外, 结合边界元法中计算近奇异积分的正则化算法, 成功求解了大尺寸比(超薄)双材料界面裂纹的断裂力学参数. 数值算例表明, 所提算法稳定, 效率高, 在不增加计算量的前提下, 显著提高了裂尖近场力学参量和断裂力学参数的求解精度和数值稳定性.      

Simulation of an optically induced asymmetric deformation of a liquid–liquid interface

Deformations of liquid interfaces by the optical radiation pressure of a focused laser wave were generally expected to display similar behavior, whatever the direction of propagation of the incident beam. Recent experiments showed that the invariance of interface deformations with respect to the direction of propagation of the incident wave is broken at high laser intensities. In the case of a beam propagating from the liquid of smaller refractive index to that of larger one, the interface remains stable, forming a nipple-like shape, while for the opposite direction of propagation, an instability occurs, leading to a long needle-like deformation emitting micro-droplets. While an analytical model successfully predicts the equilibrium shape of weakly deformed interface, very few work has been accomplished in the regime of large interface deformations. In this work, we use the Boundary Integral Element Method (BIEM) to compute the evolution of the shape of a fluid–fluid interface under the effect of a continuous laser wave, and we compare our numerical simulations to experimental data in the regime of large deformations for both upward and downward beam propagation. We confirm the invariance breakdown observed experimentally and find good agreement between predicted and experimental interface hump heights below the instability threshold.     

Simulation of bacterial flagellar phase transition by non-convex and non-local continuum modeling

Bacterial flagellar filament can undergo a stress-induced polymorphic phase transition in both vitro and vivo environments. The filament has 12 different helical forms (phases) characterized by different pitch lengths and helix radii. When subjected to the frictional force of flowing fluid, the filament changes between a left-handed normal phase and a right-handed semi-coiled phase via phase nucleation and growth. This paper develops non-local finite element method (FEM) to simulate the phase transition under a displacement-controlled loading condition (controlled helix-twist). The FEM formulation is based on the Ginzburg-Landau theory using a one-dimensional non-convex and non-local continuum model. To describe the processes of the phase nucleation and growth, viscosity-type kinetics is also used. The non-local FEM simulation captures the main features of the phase transition: two-phase coexistence with an interface of finite thickness, phase nucleation and phase growth with interface propagation. The non-local FEM model provides a tool to study the effects of the interfacial energy/thickness and loading conditions on the phase transition.     

扩散型气柱界面R-M失稳中混合率的实验研究

Richtmyer-Meshkov(R-M)不稳定性普遍存在于众多工程问题中,激波管实验是研究R-M失稳问题的主要手段.高精度的平面激光诱导荧光(planar laser-induced fluorescence,PLIF)技术具有分子量级的示踪能力,可获得界面气体浓度(摩尔分数)分布,为研究界面失稳混合问题提供了有力工具.在弱激波(Ma=1.25)冲击扩散型气柱界面实验中,采用PLIF技术对R-M失稳引起的SF6-Air界面混合问题进行了研究.通过改变椭圆形初始界面的长短轴比,得到了3种扩散型初始界面失稳演化过程中气体摩尔分数,观察到了斜压机制下界面的简单拉伸、二次不稳定性、挤压射流等现象.利用浓度分布进一步得到了界面的瞬时混合率,通过瞬时混合率、界面整体平均混合率以及混合率的概率密度分布,分析了界面在不同演化阶段的界面混合特征,初步讨论了界面失稳混合的机制.演化初期,界面在斜压涡的作用下发生拉伸卷曲,通过增大浓度梯度来促进界面的混合.当演化进一步发展,二次不稳定性出现后,界面通过小尺度对流的方式达到湍流混合状态,而浓度梯度驱使的分子间混合逐渐减弱.由浓度梯度引起的扩散与由二次不稳定性引起的对流存在着"竞争"关系,二者共同主导了界面的混合.     

A Peierls perspective on mechanisms of atomicfriction

Stick-slip behavior observed from nanoscale asperity friction experiments are often modeled by the one-degree-of-freedom Tomlinson model, which is unable to explain the effects of lattice structure and interface defects, or by molecular simulations which suffer temporal limitations in modeling the velocity- and temperature-dependent frictional behavior. A Peierls-type model developed in this work views the atomic frictional process as the initiation and gliding passage of dislocations with diffused cores on the interface. As a consequence of loss-of-ellipticity instability, the occurrence of stick-slip behavior relies on the interaction among interface slip field, contact stress fields, and existing defects. The friction stress for commensurate interface under large contact area can be approximated from the Rice model of screw-dislocation nucleation from a planar crack tip. The spatially inhomogeneous nature of rate-limiting processes and the coupling effects between contact size and interface incommensurability are successfully determined, which cannot otherwise be tackled in the Tomlinsonmodel.     

Quasiperiodic and exponential transient phase waves and their bifurcations in a ring of unidirectionally coupled parametric oscillators

Phase waves rotating in a ring of unidirectionally coupled parametric oscillators are studied. The system has a pair of spatially uniform stable periodic solutions with a phase difference and an unstable quasiperiodic traveling phase wave solution. They are generated from the origin through a period doubling bifurcation and the Neimark?CSacker bifurcation, respectively. In transient states, phase waves rotating in a ring are generated, the duration of which increases exponentially with the number of oscillators (exponential transients). A power law distribution of the duration of randomly generated phase waves and the noise-sustained propagation of phase waves are also shown. These properties of transient phase waves are well described with a kinematical equation for the propagation of wave fronts. Further, the traveling phase wave is stabilized through a pitchfork bifurcation and changes into a standing wave through pinning. These bifurcations and exponential transient rotating waves are also shown in an autonomous system with averaging and a coupled map model, and they agree with each other.     

Bifurcation mechanism of interfacial electrohydrodynamic gravity-capillary waves near the minimum phase speed under a horizontal electric field

We investigate the evolution of interfacial gravity-capillary waves propagating along the interface between two dielectric fluids under the action of a horizontal electric field. There is a uniform background flow in each layer, and the relative motion tends to induce Kelvin–Helmholtz(KH) instability. The combined effects of gravity, surface tension and electrically induced forces are all taken into account. Under the short-wave assumption, the expansion and truncation method of Dirichlet-Neumann(DN) operators is applied to derive a reduced dynamical model. When KH instability is suppressed linearly by a considerably large electric field, our numerical results reveal that in certain regions of parameter space, nonlinear symmetric traveling wave solutions can be found near the minimum phase speed. Additionally, the detailed bifurcation structures are presented together with typical wave profiles.     

Bubbles in liquids with phase transition

In the forthcoming second part of this paper a system of balance laws for a multi-phase mixture with many dispersed bubbles in liquid is derived where phase transition is taken into account. The exchange terms for mass, momentum and energy explicitly depend on evolution laws for total mass, radius and temperature of single bubbles. Therefore in the current paper we consider a single bubble of vapor and inert gas surrounded by the corresponding liquid phase. The creation of bubbles, e.g. by nucleation is not taken into account. We study the behavior of this bubble due to condensation and evaporation at the interface. The aim is to find evolution laws for total mass, radius and temperature of the bubble, which should be as simple as possible but consider all relevant physical effects. Special attention is given to the effects of surface tension and heat production on the bubble dynamics as well as the propagation of acoustic elastic waves by including slight compressibility of the liquid phase. Separately we study the influence of the three phenomena heat conduction, elastic waves and phase transition on the evolution of the bubble. We find ordinary differential equations that describe the bubble dynamics. It turns out that the elastic waves in the liquid are of greatest importance to the dynamics of the bubble radius. The phase transition has a strong influence on the evolution of the temperature, in particular at the interface. Furthermore the phase transition leads to a drastic change of the water content in the bubble. It is shown that a rebounding bubble is only possible, if it contains in addition an inert gas. In Part 2 of the current paper the equations derived are sought in order to close the system of equations for multi-phase mixture balance laws for dispersed bubbles in liquids involving phase change.     

PLANE ELASTIC PROBLEM ON RIGID LINES ALONG CIRCULAR INCLUSION

The plane elastic problem of circular-arc rigid line inclusions is considered. The model is subjected to remote general loads and concentrated force which is applied at an arbitrary point inside either the matrix or the circular inclusion. Based on complex variable method, the general solutions of the problem were derived. The closed form expressions of the sectionally holomorphic complex potentials and the stress fields were derived for the case of the interface with a single rigid line. The exact expressions of the singular stress fields at the rigid line tips were calculated which show that they possess a pronounced oscillatory character similar to that for the corresponding crack problem under plane loads. The influence of the rigid line geometry, loading conditions and material mismatch on the stress singularity coefficients is evaluated and discussed for the case of remote uniform load.     

Energy release rate and phase angle of delamination in sandwich beams and symmetric adhesively bonded joints

Delamination in sandwich structures along the interface between the face sheet and the core, or along the adherend/adhesive interface in adhesively bonded joints, is one of the most common failure modes of this type of tri-layer structure. This delamination is usually modeled as an interface crack problem, for which the energy release rate and phase angle can be calculated using interface fracture mechanics solutions. Existing interface fracture mechanics solutions, however, ignore the effect of transverse shear deformation, which can be significant for short crack. In an effort to overcome this shortcoming, this study presents new analytical solutions for the energy release rate and for the phase angle of the interface crack in sandwich structures or adhesively bonded joints. Since the new solutions incorporate relative rotation at the tip of the delamination, transverse shear effects are taken into account in this study. Typical delaminated sandwich and adhesively bonded joint specimens are analyzed by using the new solutions, as well as by the existing solutions. The energy release rate predicted by the present model agrees very well with that predicted by FEA, and furthermore it is considerably more accurate relative to existing models. As the existing model neglects the transverse shear force, it underestimates the total energy release rate. A stress field analysis is also conducted in this study in order to clarify some misunderstandings in the literature on the determination of the phase angle of adhesively bonded joints using an interface stress-based method.     

Criteria of hydrodynamic instability of a phase interface in hydrothermal systems

The loss of stability of a vertical phase flow in a geothermal system in which a liquid layer overlies a vapor layer is considered. The loss of stability criteria are obtained in explicit form. It is found that when the physical parameters of the system are varied the transition to phase interface instability can be realized by means of one of the following mechanisms: the transition occurs spontaneously for any perturbation wavenumber (degenerate case); an unstable wavenumber arises at infinity; the instability threshold is determined by a double zero wavenumber. In the latter case the transition to instability is accompanied by simple resonance bifurcation. As a result of this bifurcation, secondary regimes dependent on the horizontal coordinate branch off from the basic regime describing the horizontally-homogeneous vertical phase flows.Translated from Izvestiya Rossiiskoi Academii Nauk, Mekhanika Zhidkosti i Gaza, No. 5, 2004, pp. 100–109. Original Russian Text Copyright © 2004 by Ilichev and Tsypkin.