Thermodynamically consistent phase field approach to dislocation evolution at small and large strains

A thermodynamically consistent, large strain phase field approach to dislocation nucleation and evolution at the nanoscale is developed. Each dislocation is defined by an order parameter, which determines the magnitude of the Burgers vector for the given slip planes and directions. The kinematics is based on the multiplicative decomposition of the deformation gradient into elastic and plastic contributions. The relationship between the rates of the plastic deformation gradient and the order parameters is consistent with phenomenological crystal plasticity. Thermodynamic and stability conditions for homogeneous states are formulated and satisfied by the proper choice of the Helmholtz free energy and the order parameter dependence on the Burgers vector. They allow us to reproduce desired lattice instability conditions and a stress-order parameter curve, as well as to obtain a stress-independent equilibrium Burgers vector and to avoid artificial dissipation during elastic deformation. The Ginzburg–Landau equations are obtained as the linear kinetic relations between the rate of change of the order parameters and the conjugate thermodynamic driving forces. A crystalline energy coefficient for dislocations is defined as a periodic step-wise function of the coordinate along the normal to the slip plane, which provides an energy barrier normal to the slip plane and determines the desired, mesh-independent height of the dislocation bands for any slip system orientation. Gradient energy contains an additional term, which excludes the localization of a dislocation within a height smaller than the prescribed height, but it does not produce artificial interface energy. An additional energy term is introduced that penalizes the interaction of different dislocations at the same point. Non-periodic boundary conditions for dislocations are introduced which include the change of the surface energy due to the exit of dislocations from the crystal. Obtained kinematics, thermodynamics, and kinetics of dislocations at large strains are simplified for small strains and rotations, as well.     

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.     

Finite element simulations of dynamics of multivariant martensitic phase transitions based on Ginzburg–Landau theory

A finite element approach is suggested for the modeling of multivariant stress-induced martensitic phase transitions (PTs) in elastic materials at the nanoscale for the 2-D and 3-D cases, for quasi-static and dynamic formulations. The approach is based on the phase-field theory, which includes the Ginzburg–Landau equations with an advanced thermodynamic potential that captures the main features of macroscopic stress–strain curves. The model consists of a coupled system of the Ginzburg–Landau equations and the static or dynamic elasticity equations, and it describes evolution of distributions of austenite and different martensitic variants in terms of corresponding order parameters. The suggested explicit finite element algorithm allows decoupling of the Ginzburg–Landau and elasticity equations for small time increments. Based on the developed phase-field approach, the simulation of the microstructure evolution for cubic-tetragonal martensitic PT in a NiAl alloy is presented for quasi-statics (i.e., without inertial forces) and dynamic formulations in the 2-D and 3-D cases. The numerical results show the significant influence of inertial effects on microstructure evolution in single- and polycrystalline samples, even for the traditional problem of relaxation of initial perturbations to stationary microstructure.     

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.     

Martensitic phase transition involving dislocations

A model of solid–solid phase transition involving dislocations in crystals is proposed within the nonlinear continuum dislocation theory (CDT). The co-existence of phases having piecewise constant plastic slip in laminates is possible for the two-well free energy density. The jumps of the plastic slip across the phase interfaces determine the surface dislocation densities at those incoherent boundaries. The number of phase interfaces should be determined by comparing the energy of dislocation arrays and the relaxed energy minimized among uniform plastic slips.     

镁合金塑性机制研究综述

纯镁具有丰富的微观塑性机制,尤其是孪晶,导致其塑性变形错综复杂,力学性能也与常见的面心及体心立方金属有显著差异。由于现今学界对位错滑移与孪晶变形等塑性机制缺乏充分认识,镁合金性能调控效果尚不理想,与铝合金相比,镁合金的力学性能还有很大的提升空间。基于此背景,本文首先回顾了镁合金的发展历史与应用现状。然后介绍了镁中位错滑移与孪晶变形等塑性机制的研究进展,重点阐述位错、孪晶、晶界、析出相、溶质原子等重要的微结构,并简要介绍了计算机模拟方法。最后展望了强韧性能方面值得重视的若干研究方向。     

Transmission electron microscopy investigation of dislocation slip during superelastic cycling of Ni-Ti wires

Superelastic deformation of thin Ni-Ti wires containing various nanograined microstructures was investigated by tensile cyclic loading with in situ evaluation of electric resistivity. Defects created by the superelastic cycling in these wires were analyzed by transmission electron microscopy. The role of dislocation slip in superelastic deformation is discussed. Ni-Ti wires having finest microstructures (grain diameter <100 nm) are highly resistant against dislocation slip, while those with fully recrystallized microstructure and grain size exceeding 200 nm are prone to dislocation slip. The density of the observed dislocation defects increases significantly with increasing grain size. The upper plateau stress of the superelastic stress-strain curves is largely grain size independent from 10 up to 1000 nm. It is hence claimed that the Hall-Petch relationship fails for the stress-induced martensitic transformation in this grain size range. It is proposed that dislocation slip taking place during superelastic cycling is responsible for the accumulated irreversible strains, cyclic instability and degradation of functional properties. No residual martensite phase was found in the microstructures of superelastically cycled wires by TEM and results of the in situ electric resistance measurements during straining also indirectly suggest that none or very little martensite phase remains in the studied cycled superelastic wires after unloading. The accumulation of dislocation defects, however, does not prevent the superelasticity. It only affects the shape of the stress-strain response, makes it unstable upon cycling and changes the deformation mode from localized to homogeneous. The activity of dislocation slip during superelastic deformation of Ni-Ti increases with increasing test temperature and ultimately destroys the superelasticity as the plateau stress approaches the yield stress for slip. Deformation twins in the austenite phase ({1 1 4} compound twins) were frequently found in cycled wires having largest grain size. It is proposed that they formed in the highly deformed B19′ martensite phase during forward loading and are retained in austenite after unloading. Such twinning would represent an additional deformation mechanism of Ni-Ti yielding residual irrecoverable strains.     

Micromechanics of plastic deformation and phase transformation in a three-phase TRIP-assisted advanced high strength steel: Experiments and modeling

The micromechanics of plastic deformation and phase transformation in a three-phase advanced high strength steel are analyzed both experimentally and by microstructure-based simulations. The steel examined is a three-phase (ferrite, martensite and retained austenite) quenched and partitioned sheet steel with a tensile strength of ~980 MPa. The macroscopic flow behavior and the volume fraction of martensite resulting from the austenite–martensite transformation during deformation were measured. In addition, micropillar compression specimens were extracted from the individual ferrite grains and the martensite particles, and using a flat-punch nanoindenter, stress–strain curves were obtained. Finite element simulations idealize the microstructure as a composite that contains ferrite, martensite and retained austenite. All three phases are discretely modeled using appropriate crystal plasticity based constitutive relations. Material parameters for ferrite and martensite are determined by fitting numerical predictions to the micropillar data. The constitutive relation for retained austenite takes into account contributions to the strain rate from the austenite–martensite transformation, as well as slip in both the untransformed austenite and product martensite. Parameters for the retained austenite are then determined by fitting the predicted flow stress and transformed austenite volume fraction in a 3D microstructure to experimental measurements. Simulations are used to probe the role of the retained austenite in controlling the strain hardening behavior as well as internal stress and strain distributions in the microstructure.     

Crystal plasticity analysis of dislocation emission from micro voids

Slip deformation in the vicinity of a micro void in metal crystals is analyzed by a crystal plasticity technique, and the geometrically necessary dislocations, which accompany the gradient of plastic shear strain on slip systems, are evaluated. Aggregates of dislocation segments on pairs of slip systems that have the same slip directions but different slip planes exhibit a rhombus-shaped structure, and the structure is shown to be equivalent to prismatic dislocation loops of the interstitial type. Material transport and growth of voids are discussed in terms of GN dislocations.     

Three dimensional structures of the geometrically necessary dislocations in matrix-inclusion systems under uniaxial tensile loading

Plastic slip deformation in matrix-inclusion systems, in which a cuboidal or spherical shaped inclusion is embedded in a softer matrix, are numerically analyzed by a finite element technique. Edge and screw components of the geometrically necessary dislocations on slip systems are evaluated for each finite element from the spatial gradient of plastic shear strain. The character of the dislocation segments in each element is deduced from the data for edge and screw components and the directions of dislocation segments are determined. The aggregate of the dislocation segments in the whole specimen shows typical structures of dislocations, such as the Orowan loops around the inclusion and tilt boundaries that develop perpendicular to the primary slip plane. Stress state and shape of dislocations in deformable inclusions are discussed.     

含冷却孔镍基合金次级取向效应的应变梯度晶体塑性有限元研究

单晶镍基合金具有优异的耐高温、高强、高韧等性能, 这些力学性能受制造过程引入的次级取向和冷却孔的影响. 已有研究大多关注单孔薄板的变形机理和力学性能, 而工程中应用的往往是多孔薄板, 当前亟需阐明多孔的塑性滑移带变形机理、次级取向效应以及冷却孔引起的应变梯度效应. 文章采用基于位错机制的非局部晶体塑性本构模型对含冷却孔镍基单晶薄板的单拉变形进行了数值模拟. 此模型基于塑性滑移梯度与几何必需位错的关系引入了位错流动项, 因此可有效刻画非均匀变形过程中的应变梯度效应. 为了全面揭示含孔镍基薄板的次级取向效应, 系统研究了[100]和[110]取向(两种次级取向)下镍基薄板的单拉变形行为, 并重点探究了在两种次级取向下冷却孔数量对薄板塑性行为的影响. 此外, 还分析了镍基合金板变形过程中各个滑移系上分切应力变化、主导滑移系开动以及几何必需位错密度的演化过程, 并讨论了塑性滑移量及其分布特征对不同次级取向镍基合金板强度的影响. 研究表明, 单孔和多孔的[110]薄板抗拉强度均低于[100]薄板, 多孔薄板的塑性变形过程比单孔薄板更为复杂且受次级取向影响更大, 并且发生滑移梯度位置主要位于冷却孔附近以及塑性滑移带区域. 研究结果可为工程中镍基合金的设计和服役提供理论指导.      

On the strain hardening and texture evolution in high manganese steels: Experiments and numerical investigation

We present a systematic investigation on the strain hardening and texture evolution in high manganese steels where twinning induced plasticity (TWIP) plays a significant role for the materials' plastic deformation. Motivated by the stress–strain behavior of typical TWIP steels with compositions of Fe, Mn, and C, we develop a mechanistic model to explain the strain-hardening in crystals where deformation twinning dominates the plastic deformation. The classical single crystal plasticity model accounting for both dislocation slip and deformation twinning are then employed to simulate the plastic deformation in polycrystalline TWIP steels. While only deformation twinning is activated for plasticity, the simulations with samples composed of voronoi grains cannot fully capture the texture evolution of the TWIP steel. By including both twinning deformation and dislocation slip, the model is able to capture both the stress–strain behaviors and the texture evolution in Fe–Mn–C TWIP steel in different boundary-value problems. Further analysis on the strain contributions by both mechanisms suggests that deformation twinning plays the dominant role at the initial stage of plasticity in TWIP steels, and dislocation slip becomes increasingly important at large strains.     

Modeling finite deformations in trigonal ceramic crystals with lattice defects

A model is developed for thermomechanical behavior of defective, low-symmetry ceramic crystals such as α$\alpha$-corundum. Kinematics resolved are nonlinear elastic deformation, thermal expansion, dislocation glide, mechanical twinning, and residual lattice strains associated with eigenstress fields of defects such as dislocations and stacking faults. Multiscale concepts are applied to describe effects of twinning on effective thermoelastic properties. Glide and twinning are thermodynamically irreversible, while free energy accumulates with geometrically necessary dislocations associated with strain and rotation gradients, statistically stored dislocations, and twin boundaries. The model is applied to describe single crystals of corundum. Hardening behaviors of glide and twin systems from the total density of dislocations accumulated during basal slip are quantified for pure and doped corundum crystals. Residual lattice expansion is predicted from nonlinear elasticity and dislocation line and stacking fault energies.     

Plasticity,internal structure and phase field model

The model presented here is based on the assumption that the plastic phase is due to a variation of the strain generating a dislocation migration, which in turn implies a different material response. That is, the transition from elastic to plastic behavior is related with two different internal or mesoscopic structures. So, within the Landau theory on phase transitions, and via the notion of order parameter, we suggest a model for a hardening plasticity by a second order phase transition, able to describe the elastic–plastic transformation. The differential problem related with this new variable will be represented by the Ginzburg–Landau equation. The model is supplemented by a differential constitutive equation among the strain, the stress, and the order parameter. By this system, we are able to obtain the classical behavior of hardening plastic phase diagrams.     

A continuum model for initiation and evolution of deformation twinning

Within continuum dislocation theory the plastic deformation of a single crystal with one active slip system under plane-strain constrained shear is investigated. By introducing a twinning shear into the energy of the crystal, we show that in a certain range of straining the formation of deformation twins becomes energetically preferable. An energetic threshold for the onset of twinning is determined. A rough analysis qualitatively describes not only the evolving volume fractions of twins but also their number during straining. Finally, we analyze the evolution of deformation twins and of the dislocation network at non-zero dissipation. We present the corresponding stress-strain hysteresis, the evolution of the plastic distortion, the twin volume fractions and the dislocation densities.     

Mechanism-based strain gradient crystal plasticity—I. Theory

We have been developing the theory of mechanism-based strain gradient plasticity (MSG) to model size-dependent plastic deformation at micron and submicron length scales. The core idea has been to incorporate the concept of geometrically necessary dislocations into the continuum plastic constitutive laws via the Taylor hardening relation. Here we extend this effort to develop a mechanism-based strain gradient theory of crystal plasticity. In this theory, an effective density of geometrically necessary dislocations for a specific slip plane is introduced via a continuum analog of the Peach-Koehler force in dislocation theory and is incorporated into the plastic constitutive laws via the Taylor relation.     

Dislocation pile-ups in bicrystals within continuum dislocation theory

Within continuum dislocation theory the plastic deformation of bicrystals under a mixed deformation of plane constrained uniaxial extension and shear is investigated with regard to the nucleation of dislocations and the dislocation pile-up near the phase boundaries of a model bicrystal with one active slip system within each single crystal. For plane uniaxial extension, we present a closed-form analytical solution for the evolution of the plastic distortion and of the dislocation network in the case of symmetric slip planes (i.e. for twins), which exhibits an energetic as well as a dissipative threshold for the dislocation nucleation. The general solution for non-symmetric slip systems is obtained numerically. For a combined deformation of extension and shear, we analyze the possibility of linearly superposing results obtained for both loading cases independently. All solutions presented in this paper also display the Bauschinger effect of translational work hardening and a size effect typical to problems of crystal plasticity.     

A dislocation-based constitutive law for pure Zr including temperature effects

In this work, a single crystal constitutive law for multiple slip and twinning modes in single phase hcp materials is developed. For each slip mode, a dislocation population is evolved explicitly as a function of temperature and strain rate through thermally-activated recovery and debris formation and the associated hardening includes stage IV. A stress-based hardening law for twin activation accounts for temperature effects through its interaction with slip dislocations. For model validation against macroscopic measurement, this single crystal law is implemented into a visco-plastic-self-consistent (VPSC) polycrystal model which accounts for texture evolution and contains a subgrain micromechanical model for twin reorientation and morphology. Slip and twinning dislocations interact with the twin boundaries through a directional Hall–Petch mechanism. The model is adjusted to predict the plastic anisotropy of clock-rolled pure Zr for three different deformation paths and at four temperatures ranging from 76 K to 450 K (at a quasi-static rate of 10⁻³ 1/s). The model captures the transition from slip-dominated to twinning-dominated deformation as temperature decreases, and identifies microstructural mechanisms, such as twin nucleation and twin–slip interactions, where future characterization is needed.