纳米单晶NiTi合金单程形状记忆效应的分子动力学模拟

采用基于第二近邻修正型嵌入原子势的分子动力学方法研究了纳米单晶NiTi合金的单程形状记忆效应,详细阐明了温度诱发马氏体相变和应力诱发马氏体重定向过程中纳米单晶的变形行为和微结构演化,进一步分析了加/卸载速率对NiTi合金单程形状记忆效应的影响。结果表明,NiTi纳米单晶在应力加载过程中发生马氏体重定向,卸载后存在残余应变;当加热到奥氏体转变结束温度以上时,马氏体逆相变为奥氏体相,残余应变逐渐减小,但未完全回复;随着应力加载速率的增加,重定向临界应力和模量逐渐增加;再次降温过程中不同加载速率下的原子结构演化各不相同。     

纳米单晶NiTi合金单程形状记忆效应的分子动力学模拟

采用基于第二近邻修正型嵌入原子势的分子动力学方法研究了纳米单晶NiTi合金的单程形状记忆效应,详细阐明了温度诱发马氏体相变和应力诱发马氏体重定向过程中纳米单晶的变形行为和微结构演化,进一步分析了加/卸载速率对NiTi合金单程形状记忆效应的影响。结果表明,NiTi纳米单晶在应力加载过程中发生马氏体重定向,卸载后存在残余应变;当加热到奥氏体转变结束温度以上时,马氏体逆相变为奥氏体相,残余应变逐渐减小,但未完全回复;随着应力加载速率的增加,重定向临界应力和模量逐渐增加;再次降温过程中不同加载速率下的原子结构演化各不相同。     

超弹性形状记忆合金管单向拉伸试验的数值模拟

NiTi形状记忆合金具有很强的超弹性行为,这种超弹性行为是由于材料在应力作用下发生可逆的马氏体相变所引起。最近Sun和Lee^[4]在NiTi形状记忆合金管单向拉伸试验中观测到,应力诱导马氏体相变具有螺旋带状的形貌特征,本文对此作了数值模拟研究。采用包含应变软化效应的三线性本构关系,建立了NiTi形状记忆合金管的三维有限元模型。通过迭代计算,成功地再现了试验中所观察到的螺旋状相变带从形成到长大的全过程。数值计算结果表明,产生这一独特现象的力学机制,在于NiTi形状记忆合金管在拉伸状态下出现的局部变形失稳极其传播。     

应力作用下NiTi形状记忆合金微结构演化的相场模拟及其本征应变率敏感性

基于Ginzburg-Landau动力学控制方程建立了NiTi形状记忆合金非等温相场模型,实现了对NiTi合金内应力诱导马氏体相变的数值模拟。同时将晶界能密度引入系统局部自由能密度,从而考虑多晶系统中晶界的重要作用。数值计算了单晶和多晶NiTi形状记忆合金在单轴机械载荷作用下微结构的动态演化过程和宏观力学行为,并重点研究了晶粒尺寸为60 nm的NiTi纳米多晶在低应变率下（0.000 5～15 s-1）力学行为的本征应变率敏感性。研究结果表明,单晶NiTi合金系统高温拉伸-卸载过程中马氏体相变均匀发生,未形成奥氏体-马氏体界面。而纳米多晶系统在加载阶段出现了马氏体带的形成-扩展现象,在卸载阶段出现了马氏体带的收缩-消失现象。相同外载作用过程中,NiTi单晶系统的宏观应力-应变曲线具有更大的滞回环面积,拥有更优的超弹性变形能力。计算结果显示,在中低应变率下纳米晶NiTi形状记忆合金应力-应变关系表现出较明显的应变率相关性,应变率升高导致材料相变应力提升。这一应变率相关性主要源于相场模型中外加载荷速率与马氏体空间演化速度的相互竞争关系。     

On the Three Phase Mixtures in Martensitic Transformations of Shape Memory Alloys: Thermodynamical Modeling and Characteristic Temperatures

We study here the thermally-induced martensitic transformation process of shape memory alloys. Taking the internal energy of phase mixtures as the potential function and introducing coherency energies between martensite and austenite and between different variants of the martensitic phase, we are able to use thermodynamical arguments to obtain hysteresis diagrams which could be measured experimentally. The characteristic temperatures for martensitic transformation, (martensite start and finish) and (austenite start and finish) can be identified explicitly and are closely related to the coherency parameters of the coherency energies. Received September 12, 1997     

A 2D finite element based on a nonlocal constitutive model describing localization and propagation of phase transformation in shape memory alloy thin structures

Here, the effects of localization and propagation of martensitic phase transformation on the response of SMA thin structures subjected to thermo-mechanical loadings are investigated using nonlocal constitutive model in conjunction with finite element method. The governing equations are derived based on variational principle considering thermo-mechanical equilibrium and the spatial distribution of the nonlocal volume fraction of martensite during transformation. The nonlocal volume fraction of martensite is defined as a weighted average of the local volume fraction of martensite over a domain characterized by an internal length parameter. The local version of the thermo-mechanical behavior model derived from micromechanics considers the local volume fraction of martensite and the mean transformation strain. A 4-noded quadrilateral plane stress element with three degrees of freedom per node accounting for in-plane displacements and the nonlocal volume fraction of martensite is developed. Numerical simulations are conducted to bring out the influence of material and geometrical heterogeneities (perturbations/defects) on the localization and propagation of phase transformation in SMA thin structures. Also, a sensitivity analysis of the material response due to the localization and the other related model parameters is carried out. The detailed investigation done here clearly shows that the localization of phase transformation has significant effect on the response of shape memory alloys.     

Modelling of localization and propagation of phase transformation in superelastic SMA by a gradient nonlocal approach

In this work, a nonlocal phenomenological behavior model is proposed in order to describe the localization and propagation of stress-induced martensite transformation in shape memory alloy (SMA) wires and thin films. It is a nonlocal extension of an existing local model that was derived from a micromechanical-inspired Gibbs free energy expression. The proposed model uses, besides the local field of the internal variable, namely the martensite volume fraction, a nonlocal counterpart. This latter acts as an additional degree of freedom, which is determined by solving an additional partial differential equation (PDE), derived so as to be equivalent to the integral definition of a nonlocal quantity. This PDE involves an internal length parameter, dictating the global scale at which the nonlocal interactions of the underlying micromechanisms are manifested during phase transformation. Moreover, to account for the unstable softening behavior, the transformation yield force parameter is considered as a gradually decreasing function of the martensite fraction. Possible material and geometric imperfections that are responsible for localization initiation are also considered in this analysis. The obtained constitutive equations are implemented in the Abaqus® finite element code in one and two dimensions. This requires the development of specific finite elements having the nonlocal volume fraction variable as an additional degree of freedom. This implementation is achieved through the UEL user’s subroutine. The effect of martensitic localization on the superelastic global behavior of SMA wire and holed thin plate, subjected to tension loading, is analyzed. Numerical results show that the developed tool correctly captures the commonly observed unstable superelastic behavior characterized by nucleation and propagation of martensitic phase. In particular, they show the influence of the internal length parameter, appearing in the nonlocal model, on the size of the localization area and the stress nucleation peak.     

NiTi形状记忆合金裂纹尖端热力耦合行为研究

本文对NiTi形状记忆合金I型裂纹尖端热力耦合行为进行了数值仿真分析和实验验证。建立了包含相变和热力耦合的本构模型,通过有限元计算得到了裂纹尖端附近的纵向应变、马氏体体积分数和温度场分布,依据马氏体相变情况对裂纹尖端有效应力强度因子进行了修正,揭示了加载速率对形状记忆合金裂纹尖端有效应力强度影子的影响规律。参数研究表明,随着加载频率的增加,裂纹尖端附近温度逐渐升高,马氏体相变区域逐渐缩小,有效应力强度因子呈下降趋势,形状记忆合金表现出增韧效应,有助于减缓裂纹扩展。本研究结果对于揭示热力耦合作用下超弹性形状记忆合金疲劳裂纹扩展规律具有重要参考意义。     

A thermodynamical constitutive model for shape memory materials. Part II. The SMA composite material

The phenomenological SMA equations developed in Part I are used in this second paper to derive the free energy and dissipation of a SMA composite material. The derivation consists of solving a boundary value problem formulated over a mesoscale representative volume element, followed by an averaging procedure to obtain the macroscopic composite constitutive equations. Explicit equations are derived for the transformation tensors that relate the composite transformation strain rate to the phase transformation rate in the fiber and matrix. Some key findings for the two-way SME in a SMA fiber/elastomer matrix composite are that processing-induced residual stresses alter the composite austenite start and martensite start temperatures, as well as the amount of composite strain recovered during a complete cycle of temperature and fiber martensite volume fraction. Relative to the two-way SME response of stiff-matrix composites, it was found that compliant-matrix composites: (1) complete the phase transformation over a narrower temperature range; (2) exhibit greater transformation strain during the reverse transformation; and (3) undergo an incomplete strain cycle during a complete cycle of temperature and fiber martensite volume fraction. Due to the interaction of the fiber and matrix during transformation, macroscopic proportional stressing of the composite results in non-proportional fiber stressing, which in turn causes a small amount of martensitic reorientation to occur simultaneously with the transformation.     

Phase-Transformation Fronts Evolution for Stress- and Strain-Controlled Tension Tests in TiNi Shape Memory Alloy

Nucleation and development of phase transformation fronts in TiNi shape memory alloy subjected to the stress- and strain-controlled tension tests were investigated. A thermovision camera was applied to register the distribution of infrared radiation emitted by the specimen and to find its temperature variations. During the loading, narrow bands of considerably higher temperature corresponding to the martensitic phase, starting from the central part of the specimen and developing towards the specimen grips, under both approaches, were registered. The inclined bands of heterogeneous temperature distribution were observed also during the unloading process of the SMA, while the reverse transformation accompanied by temperature decrease took place. Thermomechanical aspects of martensitic and reverse transformations for various strain rates were analyzed under both stress- and strain-controlled tests.     

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.     

Micromechanical modelling of the effect of plastic deformation on the mechanical behaviour in pseudoelastic shape memory alloys

Except for the recoverable strain induced by phase transformation, NiTi alloys are very ductile even in the martensite phase. The purpose of the present paper is to study the influence of permanent deformation, which results from plastic deformation of martensite, on the mechanical behaviour of pseudoelastic NiTi alloys. Based on phenomenological theory of martensitic transformation and crystal plasticity, a new three dimensional micromechanical model is proposed by coupling both the slip and twinning deformation mechanisms. The present model is implemented as User MATerial subroutine (UMAT) into ABAQUS/Standard to study the influences of plastic deformation on the stress and strain fields, and on the evolution of martensite transformation. Results show that with the increasing of plastic deformation the residual strain increases and the phase transformation stress–strain curves from the martensite to austenite become steeper and less obvious. Both characteristics, stabilisation of martensite and impedance of the reverse transformation, due to plastic deformation are captured.     

Coupling between martensitic phase transformations and plasticity: A microstructure-based finite element model

A microstructural finite element (MFE) model is developed to capture the interaction between martensitic transformations and plasticity in NiTi shape memory alloys (SMAs). The interaction is modeled through the grain-to-grain redistribution of stress caused by both plasticity and phase transformation, so that each mechanism affects the driving force of the other. A unique feature is that both processes are modeled at a crystallographic level and are allowed to operate simultaneously. The model is calibrated to pseudoelastic data for select single crystals of Ti–50.9at.%Ni. For polycrystals, plasticity is predicted to enhance the overall martensite volume fraction at a given applied stress. Upon unloading, residual stress can induce remnant (retained) martensite. For thermal cycling under load bias, plasticity is observed to limit the net transformation strain/cycle and increase the hysteretic width. Deformation processing, via plastic pre-straining at elevated temperature, is shown to dramatically alter subsequent pseudoelastic response, as well as induce two-way shape memory behavior during no-load thermal cycling. Overall, the model is suitable at smaller imposed strains, where martensite detwinning is not expected to dominate.     

Modelling of laminated microstructures in stress-induced martensitic transformations

This paper is concerned with micromechanical modelling of stress-induced martensitic transformations in crystalline solids, with the focus on distinct elastic anisotropy of the phases and the associated redistribution of internal stresses. Micro-macro transition in stresses and strains is analysed for a laminated microstructure of austenite and martensite phases. Propagation of a phase transformation front is governed by a time-independent thermodynamic criterion. Plasticity-like macroscopic constitutive rate equations are derived in which the transformed volume fraction is incrementally related to the overall strain or stress. As an application, numerical simulations are performed for cubic β₁ (austenite) to orthorhombic γ₁′ (martensite) phase transformation in a single crystal of Cu-Al-Ni shape memory alloy. The pseudoelasticity effect in tension and compression is investigated along with the corresponding evolution of internal stresses and microstructure.     

Solution of The Double-Coupled Problem of Buckling of a Shape Memory Alloy Rod Due to The Direct Thermoelastic Phase Transformation

Problems of the stability of a shape memory alloy rod during the direct martensitic phase transformation under constant compressive loading are solved taking into account the effect of stresses on the phase transition and the effect of the phase transition on the temperature regime using various statements. A comparison of the results of the obtained solutions is made.     

Simulations of localized thermo-mechanical behavior in a NiTi shape memory alloy

Previous experiments have shown that stress-induced martensitic transformation in certain polycrystalline NiTi shape memory alloys can lead to strain localization and propagation phenomena when loaded in uniaxial tension. The number of nucleation events and kinetics of transformation fronts were found to be sensitive to the nature of the ambient media and imposed loading rate due to the release/absorption of latent heat and the material's inherent temperature sensitivity of the transformation stress. A special plasticity-based constitutive model used within a 3-D finite element framework has previously been shown to capture the isothermal, purely mechanical front features seen in experiments of thin uniaxial NiTi strips. This paper extends the approach to include the thermo-mechanical coupling of the material with its environment. The simulations successfully capture the nucleation and evolution of fronts and the corresponding temperature fields seen during the experiments.     

Numerical investigation of the interaction between the martensitic transformation front and the plastic strain in austenite

Phase-field simulations of the martensitic transformation (MT) in an austenitic matrix which has already undergone the plastic deformation are carried out. For this purpose the elasto-plastic phase-field approach of incoherent MT developed in a previous work [Kundin et al., 2011. A phase-field model for incoherent martensitic transformations including plastic accommodation processes in the austenite. J. Mech. Phys. Solids 59, 2082–2012] is used. The evolution equation for the dislocation density field is extended by taking into account the thermal and athermal annihilation of the dislocations in the austenitic matrix and the athermal annihilation at the transformation front. It is shown that the plastic deformation in the austenite caused by the MT interacts with the dislocation field and the MT front that leads to an inhomogeneous increasing of the total dislocation density. During the phase transformation one part of the dislocations in the austenite is inherited by the martensitic phase and this inheritance depends on the kinetics and the crystallography of MT. Another part of dislocations annihilates at the transformation front and decreases the dislocation density in the growing martensite. Based on the simulation results the specific type of phenomenological dependency between the inherited dislocations, the martensite phase fraction and the plastic deformation is proposed.     

Estimation of deformation behavior of TRIP steels — smooth/ringed-notched specimens under monotonic and cyclic loading

Uniaxial tension tests were performed under a constant strain rate and various environmental temperatures from 77 to 373 K to identify the concrete form of the constitutive equation for TRIP steels. To elucidate the dependence of the martensitic transformation on the nonuniform deformation and to validate the proposed constitutive equation, the volume fraction of the martensite phase is predicted and measured using computational simulation and experimental procedures, respectively, for the uniaxial tension of bars with a ringed notch. The good correspondence between the local volume fraction of the martensite phase around the notch, obtained by both methods, verifies the validity of the proposed constitutive equation for the nonuniform deformation behavior. Subsequently, the computational simulations were performed to elucidate the deformation behavior of ringed-notched bars under compression and that of smooth/ringed-notched bars under cyclic loading.     

Stressed microstructures in thermally induced M9R-M18R martensites

We revisit the phase transformation that produces ‘long-period stacking’ M9R-M18R martensites in Cu-based shape-memory alloys and analyze some associated microstructures, in particular, the typical wedge-shaped configuration. Our basic premise is that the cubic-to-monoclinic martensitic phase change in these alloys is, geometrically, but a slight modification of the well-known bcc-to-9R transformation occurring in various elemental crystals, whose lattice strain is, at the microlevel, the same Bain strain as for the bcc-to-fcc transformation. For the memory alloys we thus determine the ‘near-Bain’ microstrain, thereby analyzing the faulted, long-period stacking martensite as a mesoscale structure derived from compatibility with the austenite. We compute the transformation-twin systems, habit planes, average deformation and stacking-fault density of the 9R, 18R, M9R or M18R martensites, as they arise from the compatibility conditions between the parent and product lattices. We confirm earlier conclusions that a stress-free wedge is not kinematically compatible in these materials. However, we show that this microstructure is ‘close enough’ to compatibility, finding that its stress levels are low and should cause only minimal plastification and damage in the crystal. The wedge is therefore rationalized as a viable path for the transformation also in these substances. We verify this to hold for all the lattice parameters reported for Cu-based alloys. In general, we conclude that martensitic microstructures can be stressed to a degree also in good memory materials. Furthermore, we find that the lattice-parameter relations, guaranteeing the zero-stress compatibility of special configurations favoring the transformation and its reversibility, do not need to be strictly enforced in these crystals, because the residual stresses in microstructures are low regardless of lattice-parameter values.     

Experimental investigation on macroscopic domain formation and evolution in polycrystalline NiTi microtubing under mechanical force

This paper reports the experimental results on macroscopic deformation instability and domain morphology evolution during stress-induced austenite → martensite (A→M) phase transformation in superelastic NiTi polycrystalline shape memory alloy microtubes. High-speed data and image acquisition techniques were used to investigate the dynamic and quasi-static events which took place in a displacement-controlled quasi-static tensile loading/unloading process of the tube. These events include dynamic formation, self-merging, topology transition, convoluted front motion and front instability of a macroscopic deformation domain. The reported phenomena brought up several fundamental issues regarding the roles of macroscopic domain wall energy and kinetics as well as their interplay with the bulk strain energy of the tube in the observed morphology instability and pattern evolution under a mechanical force. These issues are believed to be essential elements in the theoretical modeling of macroscopic deformation patterns in polycrystals and need systematic examination in the future.