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。     

A multiscale thermomechanical model for cubic to tetragonal martensitic phase transformations

We develop a multiscale thermomechanical model to analyze martensitic phase transformations from a cubic crystalline lattice to a tetragonal crystalline lattice. The model is intended for simulating the thermomechanical response of single-crystal grains of austenite. Based on the geometrically nonlinear theory of martensitic transformations, we incorporate microstructural effects from several subgrain length scales. The effective stiffness tensor at the grain level is obtained through an averaging scheme, and preserves crystallographic information from the lattice scale as well as the influence of volumetric changes due to the transformation. The model further incorporates a transformation criterion that includes a surface energy term, which takes into account the creation of interfaces between martensite and austenite. These effects, which are often neglected in martensitic transformation models, thus appear explicitly in the expression of the transformation driving force that controls the onset and evolution of the transformation. In the derivation of the transformation driving force, we clarify the relations between different combinations of thermodynamic potentials and state variables. The predictions of the model are illustrated by analyzing the response of a phase-changing material subjected to various types of deformations. Although the model is developed for cubic to tetragonal transformations, it can be adapted to simulate martensitic transformations for other crystalline structures.     

Anisotropy of martensitic transformations in modeling of shape memory alloy polycrystals

Based on the knowledge of the anisotropy associated with the martensitic transformations obtained from tension/compression experiments with oriented CuAlNi single crystals, a simple constant stress averaging approach is employed to model the SMA polycrystal deformation behaviors. Only elastic and inelastic strains due to the martensitic transformation, variant reorientations in the martensite phase and martensite to martensite transformations in thermomechanical loads are considered. The model starts from theoretical calculation of the stress-temperature transformation conditions and their orientation dependence from basic crystallographic and material attributes of the martensitic transformations. Results of the simulations of the NiTi, NiAl, and Cu-based SMA polycrystals in stress–strain tests are shown. It follows that SMA polycrystals, even with randomly oriented grains, typically exhibit tension/compression asymmetry of the shape of the pseudoelastic σ−ε curves in transformation strain, transformation stress, hysteresis widths, character of the pseudoelastic flow and in the slope of temperature dependence of the transformation stresses. It is concluded that some macroscopic features of the SMA polycrystal behaviors originate directly from the crystallography of the undergoing MT's. The model shows clearly the crystallographic origin of these phenomena by providing a link from the crystallographic and material attributes of martensitic transformations towards the macroscopic σ−ε−T behaviors of SMA polycrystals.     

Crystal plasticity finite element modeling of mechanically induced martensitic transformation (MIMT) in metastable austenite

A new crystal plasticity model incorporating the mechanically induced martensitic transformation in metastable austenitic steel has been formulated and implemented into the finite element analysis. The kinetics of martensite transformation is modeled by taking into consideration of a nucleation-controlled phenomenon, where each potential martensitic variant based on Kurdjumov–Sachs (KS) relationship has different nucleation probability as a function of the interaction energy between externally applied stress and lattice deformation. Therefore, the transformed volume fractions are determined following selective variants given by the crystallographic orientation of austenitic matrix and applied stress in the frame of the crystal plasticity finite element. The developed finite element program is capable of considering the effect of volume change by the Bain deformation and the lattice-invariant shear during the martensitic transformation by effectively modifying the evolution of plastic deformation gradient of the conventional rate-dependent crystal plasticity finite element. The validation of the proposed model has been carried out by comparing with the experimentally measured data under simple loading conditions. Good agreements with the measurements for the stress–strain responses, transformed martensitic volume fractions and the influence of strain rate on the deformation behavior will enable the model to be promising for the future applications to the real forming process of the TRIP aided steel.     

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     

Size effects on the martensitic phase transformation of NiTi nanograins

The analysis of nanocrystalline NiTi by transmission electron microscopy (TEM) shows that the martensitic transformation proceeds by the formation of atomic-scale twins. Grains of a size less than about 50 nm do not transform to martensite even upon large undercooling. A systematic investigation of these phenomena was carried out elucidating the influence of the grain size on the energy barrier of the transformation. Based on the experiment, nanograins were modeled as spherical inclusions containing (0 0 1) compound twinned martensite. Decomposition of the transformation strains of the inclusions into a shear eigenstrain and a normal eigenstrain facilitates the analytical calculation of shear and normal strain energies in dependence of grain size, twin layer width and elastic properties. Stresses were computed analytically for special cases, otherwise numerically. The shear stresses that alternate from twin layer to twin layer are concentrated at the grain boundaries causing a contribution to the strain energy scaling with the surface area of the inclusion, whereas the strain energy induced by the normal components of the transformation strain and the temperature dependent chemical free energy scale with the volume of the inclusion. In the nanograins these different energy contributions were calculated which allow to predict a critical grain size below which the martensitic transformation becomes unlikely. Finally, the experimental result of the atomic-scale twinning can be explained by analytical calculations that account for the transformation-opposing contributions of the shear strain and the twin boundary energy of the twin-banded morphology of martensitic nanograins.     

A multivariant micromechanical model for SMAs Part 1. Crystallographic issues for single crystal model

A general 3-D multivariant model for shape memory alloy constitutive behavior is further developed in this paper. The model is based on the habit planes and transformation directions for variants of martensite and uses a thermodynamic and micromechanics approach to develop the governing equations for thermomechanical response. The model accounts for the self-accomodating group structure exhibited during martensitic plate formation and utilizes this concept in its calculation of the interaction energy between variants. In this paper, we expand the multivariant model to consider the impact of inclusion shape on model predictions. A direction selection scheme is proposed for penny shaped inclusions and is based on the fact that several habit plane variants tend to cluster about one of the {011} or {001} poles. We also explore in detail the crystallographic basis of material response and the impact of specific crystallographic changes on the macroscopic single crystal constitutive response. Differences between type I and type II twinning are examined and it is shown that choice of the proper twinning type is essential to capture experimental data. The grouping structure is examined and several different options published for a NiTi alloy are implemented and results compared. Several concepts, i.e. artificial merging, exclusive and non-exclusive grouping, are raised to assist exploration of NiTi grouping possibilities. The anisotropy of the single crystal material response is illustrated and implications on higher level modeling are discussed. It is noted that properly representing the details of the crystallographic microstructure is crucial to obtaining accurate macroscopic stress–strain predictions.     

固体塑性实验室时间尺度的分子动力学模拟概述

随着超级计算机软硬件的飞速提升,基于经验势函数的分子动力学模拟在解析固体塑性的微观机制方面发挥着关键作用.但是,由于传统分子动力学基于牛顿运动方程数值积分,积分时间步长通常为飞秒量级,其模拟的时间尺度通常限于纳秒量级,从而为模拟长时间尺度固体塑性机制带来了巨大的挑战.本文从分子动力学模拟的时间尺度限制切入,介绍目前国际...     

Crystallographically based model for transformation-induced plasticity in multiphase carbon steels

The microstructure of multiphase steels assisted by transformation-induced plasticity consists of grains of retained austenite embedded in a ferrite-based matrix. Upon mechanical loading, retained austenite may transform into martensite, as a result of which plastic deformations are induced in the surrounding phases, i.e., the ferrite-based matrix and the untransformed austenite. In the present work, a crystallographically based model is developed to describe the elastoplastic transformation process in the austenitic region. The model is formulated within a large-deformation framework where the transformation kinematics is connected to the crystallographic theory of martensitic transformations. The effective elastic stiffness accounts for anisotropy arising from crystallographic orientations as well as for dilation effects due to the transformation. The transformation model is coupled to a single-crystal plasticity model for a face-centered cubic lattice to quantify the plastic deformations in the untransformed austenite. The driving forces for transformation and plasticity are derived from thermodynamical principles and include lower-length-scale contributions from surface and defect energies associated to, respectively, habit planes and dislocations. In order to demonstrate the essential features of the model, simulations are carried out for austenitic single crystals subjected to basic loading modes. To describe the elastoplastic response of the ferritic matrix in a multiphase steel, a crystal plasticity model for a body-centered cubic lattice is adopted. This model includes the effect of nonglide stresses in order to reproduce the asymmetry of slips in the twinning and antitwinning directions that characterizes the behavior of this type of lattices. The models for austenite and ferrite are combined to simulate the microstructural behavior of a multiphase steel. The results of the simulations show the relevance of including plastic deformations in the austenite in order to predict a more realistic evolution of the transformation process. This work is part of the research program of the Netherlands Institute for Metals Research (NIMR) and the Stichting voor Fundamenteel Onderzoek der Materie (FOM, financially supported by the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)). The research was carried out under project number 02EMM20 of the FOM/NIMR program “Evolution of the Microstructure of Materials” (P-33).     

A phase field approach with a reaction pathways-based potential to model reconstructive martensitic transformations with a large number of variants

A pathway tree is constructed by recursively duplicating a single reconstructive martensitic transformation path with respect to lattice symmetries and point-group rotations. An energy potential built on this pathway is implemented in a phase-field technique in large strain framework, with the transformational strain as the order parameter. A specific splitting between non-dissipative elastic behavior and the dissipative evolution of the order parameter allows for the modeling of acoustic waves during rapid transformations. A simple toy-model transition from hexa- to square-lattice successfully demonstrates the possibility to model reconstructive martensitic transformations for a large number of variants (more than one hundred). Pure traction applied to our toy-model shows that variants can nucleate into previously created variants, with a hierarchical nucleation of variants spanning over five levels of transformation.     

Martensite Strain Memory in the Shape Memory Alloy Nickel-Titanium Under Mechanical Cycling

This paper describes an experimental study of stress-induced martensitic phase transformation in the SMA Nickel-Titanium. The rich local thermo-mechanical interactions that underlie transformation are examined using three-dimensional Digital Image Correlation (strain fields) and infrared imaging (thermal fields). We quantify the complex local interactions between released/absorbed latent heat and the extent of transformation, and explore the characteristics of the phase fronts and the evolution of martensitic volume fraction. We also quantify a strong strain memory in the martensite that forms in the wake of the phase transformation front. The accommodated strain in the martensite will remain constant during loading, even as the existing phase front propagates. There also exists a remarkable strain memory in the martensite that persists from cycle to cycle, indicating that the local elastic stress fields in the martensite are driven by a dislocation structure and martensitic nuclei that largely stabilize during the first loading cycle.     

Microstructure in a Cubic to Orthorhombic Transition

Microstructures for a cubic to orthorhombic transition are constructed using a geometrically nonlinear, thermoelastic theory of martensitic transformations. Such microstructures are of interest because they provide low energy paths along which a specimen can transform. The particular microstructures considered are the twinned martensite, austenite–martensite, wedge, triangle, and diamond. More specifically, all possible twins are found along with the corresponding twinning elements and magnitude of the twin shear. Further, two kinds of austenite–martensite microstructures are studied: those with a single variant of martensite and those with twinned martensite. The regions in the space of transformation stretches in which each of these microstructures exist are determined, and the shape strains and habit plane normals are found as well. In addition, special microstructures, the wedge, triangle, and diamond, are constructed with both the austenite-single variant and austenite-twinned martensite microstructures. These special microstructures are of interest because they provide a mechanism through which the transformation may proceed more easily, and they are possible only in alloys with particular transformation stretches. Numerically computed level curves in the space of the stretches are presented on which the special microstructures are possible. These results may be useful in providing guidelines for alloy design.     

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.     

A Variational Model for Reconstructive Phase Transformations in Crystals,and their Relation to Dislocations and Plasticity

1We study the reconstructive martensitic transformations in crystalline solids (i.e., martensitic transformations in which the parent and product lattices have arithmetic symmetry groups admitting no finite supergroup), the best known example of which is the bcc–fcc transformation in iron. We first describe the maximal Ericksen-Pitteri neighborhoods in the space of lattice metrics, thereby obtaining a quantitative characterization of the weak transformations, which occur within these domains. Then, focusing for simplicity on a two-dimensional setting, we construct a class of strain-energy functions admitting large strains in their domain, and which are invariant under the full symmetry group of the lattice. In particular, we exhibit an explicit energy suitable for the square-to-hexagonal reconstructive transformation in planar lattices. We present a numerical scheme based on atomic-scale finite elements and, by means of our constitutive function, we use it to analyze the effects of transformation cycling on a planar crystal. This example illustrates the main phenomena related to the reconstructive martensitic phase changes in crystals: in particular, the formation of dislocations, vacancies and interstitials in the lattice.     

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.     

镁单晶变形行为的原子模拟

应用分子动力学方法模拟镁单晶在单向拉伸作用下的力学性能和微观结构演化过程.不同应变和不同温度下的模拟结果中都观测到{1011},{1012}型李晶.表明这两种孪晶是镁单晶拉伸变形的主要机制.其中{1012}型挛晶的产生伴随新晶粒生成,并且随应变增加孪晶的数量增加.此外,随着温度的增加,原子热激活效应显著.镁单晶的最大弹性形变减小,最大应力值亦变小.     

Kinetic theory molecular dynamics; numerical considerations

Typical numerical simulations of dense plasmas are limited by either an inability to treat the dynamical quantum evolution of the electrons or a difficulty with strongly-coupled ions. Yet these different physics problems are individually well-treated by particular approximations. Kinetic theory molecular dynamics (KTMD) is a hybrid approach that treats electrons via kinetic theory (KT) and ions with molecular dynamics (MD). We present a derivation suitable for classical plasmas and specialize to the Vlasov or mean-field case. In addition, we consider the limit of adiabatic electron dynamics, where the problem reduces to the Poisson–Boltzmann (PB) equations coupled to MD. An exploration of practical ways to implement KTMD within an existing MD framework. The initial goal is to develop computationally efficient solutions of the PB problem, suitable for large-scale PB or Thomas-Fermi MD simulations.     

Interfacial energy and dissipation in martensitic phase transformations. Part I: Theory

A model of evolving martensitic microstructures is formulated that incorporates the interfacial energy and dissipation on three different scales corresponding to the grain boundaries attained by martensite plates, the interfaces between austenite and martensite plates, and the twin interfaces within martensite plates. Three different time scales are also considered in order to clarify the meaning of rate-independent dissipation related to instabilities at more refined temporal and spatial scales. On the slowest time scale, the process of deformation and martensitic phase transformation is investigated as being composed of segments of smooth quasi-static evolution separated by sudden jumps associated with creation or annihilation of interfaces. A general evolution rule is used in the form of minimization of the incremental energy supply to the whole compound thermodynamic system, including the rate-independent dissipation. Close relationship is shown between the evolution rule and the thermodynamic condition for stability of equilibrium, with no a priori assumption on convexity of the dissipation function. It is demonstrated that the extension of the minimum principle from the first-order rates to small but finite increments requires a separate symmetry restriction imposed on the state derivative of the dissipation function. Formulae for the dissipation associated with annihilation of interfaces are proposed that exhibit limited path-independence and satisfy that symmetry requirement. By exploiting the incremental energy minimization rule with the help of the transport theorems, local propagation conditions are derived for both planar and curved phase transformation fronts. The theory serves as a basis for the algorithm for calculation of the stress-induced evolution of martensitic microstructures along with their characteristic dimensions and related hysteresis loops in shape memory alloys; the examples are given in Part II of the paper.     

Molecular-dynamics of a 2D Model of the Shape Memory Effect

This work investigates the thermodynamic properties of a qualitative atomistic model for austenite–martensite transitions. The model, still in 2D, employs Lennard-Jones potentials for the determination of the atomic interactions. By use of two atom species it is possible to identify three stable lattice structures in 2D, interpreted as austenite and two variants of martensite. The model is described in the first part of the work [6] in detail. The present work studies the thermodynamic properties of the model concerning a small, 2-dimensional test assembly consisting of 41 atoms. The phase stability is investigated by exploitation of the condition of minimal free energy. The free energy is calculated from the thermal equation of state, which is measured in numerical tensile tests. In the second part of this work a chain of eleven 41-atom assemblies is investigated. The chain is interpreted as an idealized larger body, where the individual crystallites represent crystallographic layers allowing for the creation of micro structure. By use of tensile tests at various temperature conditions we sketch how such chain may exhibit quasi-plasticity, pseudo-elasticity and the shape memory effect.