A micromechanical model of hardening, rate sensitivity and thermal softening in BCC single crystals

The present paper is concerned with the development of a micromechanical model of the hardening, rate-sensitivity and thermal softening of bcc crystals. In formulating the model, we specifically consider the following unit processes: double-kink formation and thermally activated motion of kinks; the close-range interactions between primary and forest dislocations, leading to the formation of jogs; the percolation motion of dislocations through a random array of forest dislocations introducing short-range obstacles of different strengths; dislocation multiplication due to breeding by double cross-slip; and dislocation pair annihilation. The model is found to capture salient features of the behavior of Ta crystals such as: the dependence of the initial yield point on temperature and strain rate; the presence of a marked stage I of easy glide, specially at low temperatures and high strain rates; the sharp onset of stage II hardening and its tendency to shift towards lower strains, and eventually disappear, as the temperature increases or the strain rate decreases; the parabolic stage II hardening at low strain rates or high temperatures; the stage II softening at high strain rates or low temperatures; the trend towards saturation at high strains; the temperature and strain-rate dependence of the saturation stress; and the orientation dependence of the hardening rate.     

Dual-phase steel sheets under cyclic tension–compression to large strains: Experiments and crystal plasticity modeling

In this work, we develop a physically-based crystal plasticity model for the prediction of cyclic tension–compression deformation of multi-phase materials, specifically dual-phase (DP) steels. The model is elasto–plastic in nature and integrates a hardening law based on statistically stored dislocation density, localized hardening due to geometrically necessary dislocations (GNDs), slip-system-level kinematic backstresses, and annihilation of dislocations. The model further features a two level homogenization scheme where the first level is the overall response of a two-phase polycrystalline aggregate and the second level is the homogenized response of the martensite polycrystalline regions. The model is applied to simulate a cyclic tension–compression–tension deformation behavior of DP590 steel sheets. From experiments, we observe that the material exhibits a typical decreasing hardening rate during forward loading, followed by a linear and then a non-linear unloading upon the load reversal, the Bauschinger effect, and changes in hardening rate during strain reversals. To predict these effects, we identify the model parameters using a portion of the measured data and validate and verify them using the remaining data. The developed model is capable of predicting all the particular features of the cyclic deformation of DP590 steel, with great accuracy. From the predictions, we infer and discuss the effects of GNDs, the backstresses, dislocation annihilation, and the two-level homogenization scheme on capturing the cyclic deformation behavior of the material.     

The plastic deformation of non-homogeneous polycrystals

To describe the work hardening process of polycrystals processed using various thermomechanical cycles with isochronal annealing from 500 to 900 °C, a dislocation based strain hardening model constructed in the basis of the so-called Kocks–Mecking model is proposed. The time and temperature dependence of flow stress is accounted via grain boundary migration, and the migration is related to annihilation of extrinsic grain boundary dislocations (EGBD’s) by climb via lattice diffusion of vacancies at the triple points. Recovery of yield stress is associated with changes in the total dislocation density term ρ^T. A sequence of deformation and annealing steps generally result in reduction of flow stress via the annihilation of the total dislocation density ρ^T defined as the sum of geometrically necessary dislocations ρ^G and statistically stored dislocations ρ^S. The predicted variation of yield stress with annealing temperature and cold working stages is in agreement with experimental observations. An attempt is made to determine the mathematical expressions which best describe the deformation behaviour of polycrystals in uniaxial deformation.     

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.     

Size effects under homogeneous deformation of single crystals: A discrete dislocation analysis

Mechanism-based discrete dislocation plasticity is used to investigate the effect of size on micron scale crystal plasticity under conditions of macroscopically homogeneous deformation. Long-range interactions among dislocations are naturally incorporated through elasticity. Constitutive rules are used which account for key short-range dislocation interactions. These include junction formation and dynamic source and obstacle creation. Two-dimensional calculations are carried out which can handle high dislocation densities and large strains up to 0.1. The focus is laid on the effect of dimensional constraints on plastic flow and hardening processes. Specimen dimensions ranging from hundreds of nanometers to tens of microns are considered. Our findings show a strong size-dependence of flow strength and work-hardening rate at the micron scale. Taylor-like hardening is shown to be insufficient as a rationale for the flow stress scaling with specimen dimensions. The predicted size effect is associated with the emergence, at sufficient resolution, of a signed dislocation density. Heuristic correlations between macroscopic flow stress and macroscopic measures of dislocation density are sought. Most accurate among those is a correlation based on two state variables: the total dislocation density and an effective, scale-dependent measure of signed density.     

A phase-field theory of dislocation dynamics, strain hardening and hysteresis in ductile single crystals

A phase-field theory of dislocation dynamics, strain hardening and hysteresis in ductile single crystals is developed. The theory accounts for: an arbitrary number and arrangement of dislocation lines over a slip plane; the long-range elastic interactions between dislocation lines; the core structure of the dislocations resulting from a piecewise quadratic Peierls potential; the interaction between the dislocations and an applied resolved shear stress field; and the irreversible interactions with short-range obstacles and lattice friction, resulting in hardening, path dependency and hysteresis. A chief advantage of the present theory is that it is analytically tractable, in the sense that the complexity of the calculations may be reduced, with the aid of closed form analytical solutions, to the determination of the value of the phase field at point-obstacle sites. In particular, no numerical grid is required in calculations. The phase-field representation enables complex geometrical and topological transitions in the dislocation ensemble, including dislocation loop nucleation, bow-out, pinching, and the formation of Orowan loops. The theory also permits the consideration of obstacles of varying strengths and dislocation line-energy anisotropy. The theory predicts a range of behaviors which are in qualitative agreement with observation, including: hardening and dislocation multiplication in single slip under monotonic loading; the Bauschinger effect under reverse loading; the fading memory effect, whereby reverse yielding gradually eliminates the influence of previous loading; the evolution of the dislocation density under cycling loading, leading to characteristic ‘butterfly’ curves; and others.     

Non-local crystal plasticity model with intrinsic SSD and GND effects

A strain gradient-dependent crystal plasticity approach is presented to model the constitutive behaviour of polycrystal FCC metals under large plastic deformation. In order to be capable of predicting scale dependence, the heterogeneous deformation-induced evolution and distribution of geometrically necessary dislocations (GNDs) are incorporated into the phenomenological continuum theory of crystal plasticity. Consequently, the resulting boundary value problem accommodates, in addition to the ordinary stress equilibrium condition, a condition which sets the additional nodal degrees of freedom, the edge and screw GND densities, proportional (in a weak sense) to the gradients of crystalline slip. Next to this direct coupling between microstructural dislocation evolutions and macroscopic gradients of plastic slip, another characteristic of the presented crystal plasticity model is the incorporation of the GND-effect, which leads to an essentially different constitutive behaviour than the statistically stored dislocation (SSD) densities. The GNDs, by their geometrical nature of locally similar signs, are expected to influence the plastic flow through a non-local back-stress measure, counteracting the resolved shear stress on the slip systems in the undeformed situation and providing a kinematic hardening contribution. Furthermore, the interactions between both SSD and GND densities are subject to the formation of slip system obstacle densities and accompanying hardening, accountable for slip resistance. As an example problem and without loss of generality, the model is applied to predict the formation of boundary layers and the accompanying size effect of a constrained strip under simple shear deformation, for symmetric double-slip conditions.     

Geometrically necessary dislocation structure organization in FCC bicrystal subjected to cyclic plasticity

Crystal plasticity finite element analysis of cyclic deformation of compatible type FCC bicrystals are performed. The model specimen used in the analysis is a virtual FCC bicrystal with an isotropic elastic property; therefore, the effect of constraint due to elastic incompatibility does not appear. The results of the analysis show the strain-amplitude-dependence of both the organization of the GND structure and the stress–strain behavior. The calculated stress–strain curve with the largest strain amplitude shows additional cyclic hardening. The microscopic mechanisms of the strain-amplitude-dependent organization of the GND structure and additional cyclic hardening behavior are discussed in terms of the activation of secondary slip system(s). Finally, the effects of the elastic anisotropy, the lattice friction stress and the interaction between dislocations are also argued.     

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.     

Finite versus small strain discrete dislocation analysis of cantilever bending of single crystals

Plastic size effects in single crystals are investi-gated by using finite strain and small strain discrete dislo-cation plasticity to analyse the response of cantilever beam specimens. Crystals with both one and two active slip sys-tems are analysed, as well as specimens with different beam aspect ratios. Over the range of specimen sizes analysed here, the bending stress versus applied tip displacement response has a strong hardening plastic component. This hardening rate increases with decreasing specimen size. The hardening rates are slightly lower when the finite strain discrete disloca-tion plasticity (DDP) formulation is employed as curving of the slip planes is accounted for in the finite strain formulation. This relaxes the back-stresses in the dislocation pile-ups and thereby reduces the hardening rate. Our calculations show that in line with the pure bending case, the bending stress in cantilever bending displays a plastic size dependence. How-ever, unlike pure bending, the bending flow strength of the larger aspect ratio cantilever beams is appreciably smaller. This is attributed to the fact that for the same applied bend-ing stress, longer beams have lower shear forces acting upon them and this results in a lower density of statistically stored dislocations.     

Multiscale modeling of the plasticity in an aluminum single crystal

This paper describes a numerical, hierarchical multiscale modeling methodology involving two distinct bridges over three different length scales that predicts the work hardening of face centered cubic crystals in the absence of physical experiments. This methodology builds a clear bridging approach connecting nano-, micro- and meso-scales. In this methodology, molecular dynamics simulations (nanoscale) are performed to generate mobilities for dislocations. A discrete dislocations numerical tool (microscale) then uses the mobility data obtained from the molecular dynamics simulations to determine the work hardening. The second bridge occurs as the material parameters in a slip system hardening law employed in crystal plasticity models (mesoscale) are determined by the dislocation dynamics simulation results. The material parameters are computed using a correlation procedure based on both the functional form of the hardening law and the internal elastic stress/plastic shear strain fields computed from discrete dislocations. This multiscale bridging methodology was validated by using a crystal plasticity model to predict the mechanical response of an aluminum single crystal deformed under uniaxial compressive loading along the [4 2 1] direction. The computed strain-stress response agrees well with the experimental data.     

Dislocation core spreading at interfaces between metal films and amorphous substrates

Experiments with transmission electron microscopy have shown that in a strong electron beam the contrast of dislocations may gradually disappear at an incoherent interface between a metal thin film and an amorphous substrate. There are reasons to believe that this phenomenon is caused by radiation-induced dislocation core spreading at the interface. A quantitative model accounting for this effect will be necessary for a better understanding of dislocation structures and plastic deformation in metal thin films. As a first step toward this objective, we develop a number of mathematical solutions for dislocation core spreading at an incoherent interface. For simplicity, we consider screw dislocations, and consider the interface to be characterized by a shear adhesive strength, τ₀, below which no core spreading occurs, and above which spreading takes place in a viscous manner. We determine the final equilibrium core width and the rate of core spreading for single or planar arrays of dislocations in a homogeneous bulk material or at the interface between a thin film and a semi-infinite substrate where the film and substrate may have the same, or different, elastic constants. Some of our solutions are analytic and others are based on an implicit finite difference method with a Gauss-Chebyshev quadrature scheme. The phenomenon of dislocation core spreading is expected to have a dramatic effect on the strength of crystalline films deposited on amorphous substrates.     

Mechanical effects of the self-organization of dislocations and related critical characteristics

The effects of the dislocation pattern formed due to the self-organization of the dislocations in crystals on the macroscopic hardening and dynamic internal friction (DIF) during deformation are studied. The classic dislocation models for the hardening and DIF corresponding to the homogeneous dislocation configuration are extended to the case for the non-homogeneous one. In addition, using the result of dislocation patterning deduced from the non-linear dislocation dynamics model for single slip, the correlation between the dislocation pattern and hardening as well as DIF is obtained. It is shown that in the case of the tension with a constant strain rate, the bifurcation point of dislocation patterning corresponds to the turning point in the stress versus strain and DIF versus strain curves. This result along with the critical characteristics of the macroscopic behavior near the bifurcation point is microscopically and macroscopically in agreement with the experimental findings on mono-crystalline pure aluminum at temperatures around 0.5T _m . The present study suggests that measuring the DIF would be a sensitive and useful mechanical means in order to study the critical phenomenon of materials during deformation. The project supported by the National Natural Science Foundation of China under the Grand 19702019 & 19891180-4 and by the Chinese Academy of Sciences under the Grand KJ951-1-201.     

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.     

Grain boundary interface mechanics in strain gradient crystal plasticity

Interactions between dislocations and grain boundaries play an important role in the plastic deformation of polycrystalline metals. Capturing accurately the behaviour of these internal interfaces is particularly important for applications where the relative grain boundary fraction is significant, such as ultra fine-grained metals, thin films and micro-devices. Incorporating these micro-scale interactions (which are sensitive to a number of dislocation, interface and crystallographic parameters) within a macro-scale crystal plasticity model poses a challenge. The innovative features in the present paper include (i) the formulation of a thermodynamically consistent grain boundary interface model within a microstructurally motivated strain gradient crystal plasticity framework, (ii) the presence of intra-grain slip system coupling through a microstructurally derived internal stress, (iii) the incorporation of inter-grain slip system coupling via an interface energy accounting for both the magnitude and direction of contributions to the residual defect from all slip systems in the two neighbouring grains, and (iv) the numerical implementation of the grain boundary model to directly investigate the influence of the interface constitutive parameters on plastic deformation. The model problem of a bicrystal deforming in plane strain is analysed. The influence of dissipative and energetic interface hardening, grain misorientation, asymmetry in the grain orientations and the grain size are systematically investigated. In each case, the crystal response is compared with reference calculations with grain boundaries that are either ‘microhard’ (impenetrable to dislocations) or ‘microfree’ (an infinite dislocation sink).     

A crystal plasticity model for strain-path changes in metals

A model is proposed that deals with the transient mechanical anisotropy during strain-path changes in metals. The basic mechanism is assumed to be latent hardening or softening of the slip systems, dependent on if they are active or passive during deformation, reflecting microstructural mechanisms that depend on the deformation mode rather than on the crystallography. The new model captures the experimentally observed behaviour of cross hardening in agreement with experiments for an AA3103 aluminium alloy. Generic results for strain reversals qualitatively agree with two types of behaviour reported in the literature – with or without a plateau on the stress–strain curve. The influence of the model parameters is studied through detailed calculations of the response of three selected parameter combinations, including the evolution of yield surface sections subsequent to 10% pre-strain. The mathematical complexity is kept to a minimum by avoiding explicit predictions related directly to underpinning microstructural changes. The starting point of the model is a combination of conventional texture and work hardening approaches, where an adapted full-constraints Taylor theory and a simple single-crystal work-hardening model for monotonic strain are used. However, the framework of the model is not restricted to these particular models.     

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.     

颗粒增强复合材料压缩行为的位错动力学模拟

颗粒增强铜基复合材料因具有极高的强度和弹性模量, 优异的导电、导热性能和抗磨损能力, 被广泛应用于航天航空、汽车、电子工业等领域. 第二相强化是其主要的强化方式, 其通过合金中弥散的微粒阻碍位错运动, 可有效提高金属材料的力学性能, 提高其服役安全. 针对该问题本文采用三维离散位错动力学(three-dimensional discrete dislocation dynamics, 3D-DDD)方法, 对微尺度颗粒增强铜基复合材料进行了微柱压缩模拟, 分析了位错与第二相颗粒交互作用对材料力学响应的影响, 揭示第二相颗粒强化的微观机理. 本研究将第二相颗粒视为位错不可穿透的球形微粒, 采用位错绕过机制模拟颗粒与位错的交互作用过程. 通过调控滑移面相对于第二相颗粒中心的距离发现: 屈服应力和应变硬化率均随距离的增大而减小. 研究也发现Schmid因子越高的滑移系, 屈服应力越低, 后续应变硬化率越低. 多位错与颗粒交互作用的模拟发现, 同一滑移面中位错间的反应和不同滑移系中位错的交互作用可能是导致屈服应力和应变硬化率降低的关键.      

The effect of time-dependent twinning on low temperature (<0.25 ∗ Tm) creep of an alpha-titanium alloy

The low-temperature (less than one-fourth of the melting temperature) creep deformation behavior of hexagonally close-packed (HCP) α-Ti–1.6 wt.% V was investigated. Creep tests were performed at various temperatures between room temperature and 205 °C at 95% of the respective yield stress at the different temperatures. The creep strain rate was found to increase with increasing temperature. Scanning and transmission electron microscopy revealed that slip and unusually slow twin growth, or time-dependent twinning, are active deformation mechanisms for the entire temperature range of this investigation. The activation energy for creep of this alloy was calculated to identify the rate-controlling deformation mechanism, and was found to increase with increasing creep strain. At low strain, the activation energy for creep was found to be close to the previously calculated activation energy for slip. At high strain, the calculated activation energy indicates that both slip and twinning are significant deformation mechanisms. The appearance of twinning at high strains is explained by a model for twin nucleation by dislocation pileups.     

Strain hardening in 2D discrete dislocation dynamics simulations: A new ‘2.5D’ algorithm

The two-dimensional discrete dislocation dynamics (2D DD) method, consisting of parallel straight edge dislocations gliding on independent slip systems in a plane strain model of a crystal, is often used to study complicated boundary value problems in crystal plasticity. However, the absence of truly three dimensional mechanisms such as junction formation means that forest hardening cannot be modeled, unless additional so-called ‘2.5D’ constitutive rules are prescribed for short-range dislocation interactions. Here, results from three dimensional dislocation dynamics (3D DD) simulations in an FCC material are used to define new constitutive rules for short-range interactions and junction formation between dislocations on intersecting slip systems in 2D. The mutual strengthening effect of junctions on preexisting obstacles, such as precipitates or grain boundaries, is also accounted for in the model. The new ‘2.5D’ DD model, with no arbitrary adjustable parameters beyond those obtained from lower scale simulation methods, is shown to predict athermal hardening rates, differences in flow behavior for single and multiple slip, and latent hardening ratios. All these phenomena are well-established in the plasticity of crystals and quantitative results predicted by the model are in good agreement with experimental observations.