Atomistic simulation of the stacking fault energy and grain shape on strain hardening behaviours of FCC nanocrystalline metals

ABSTRACT

Ultra-fine grained copper with nanotwins is found to be both strong and ductile. It is expected that nanocrystalline metals with lamella grains will have strain hardening behaviour. The main unsolved issues on strain hardening behaviour of nanocrystalline metals include the effect of stacking fault energy, grain shape, temperature, strain rate, second phase particles, alloy elements, etc. Strain hardening makes strong nanocrystalline metals ductile. The stacking fault energy effects on the strain hardening behaviour are studied by molecular dynamics simulation to investigate the uniaxial tensile deformation of the layer-grained and equiaxed models for metallic materials at 300?K. The results show that the strain hardening is observed during the plastic deformation of the layer-grained models, while strain softening is found in the equiaxed models. The strain hardening index values of the layer-grained models decrease with the decrease of stacking fault energy, which is attributed to the distinct stacking fault width and dislocation density. Forest dislocations are observed in the layer-grained models due to the high dislocation density. The formation of sessile dislocations, such as Lomer–Cottrell dislocation locks and stair-rod dislocations, causes the strain hardening behaviour. The dislocation density in layer-grained models is higher than that in the equiaxed models. Grain morphology affects dislocation density by influencing the dislocation motion distance in grain interior.     

Influence of ageing on the low cycle fatigue behaviour of an Al–Mg–Si alloy

Abstract

The low cycle fatigue (LCF) performance of AA6063 Al–Mg–Si alloy at under-aged (UA), peak-aged (PA) and over-aged (OA) conditions has been examined to understand the micromechanism of fatigue and the associated dynamic structural changes in this alloy. The LCF behaviour of the differently aged AA6063 alloys has been studied at strain amplitudes ranging between 0.2 and 1.0% under strain control mode. The UA state exhibits pronounced cyclic hardening unlike the PA and the OA states at strain amplitudes greater than 0.4%. The PA and the OA states show hardening only for a few cycles followed by prolonged softening. Characterisations of the micro- and the sub-structural alterations due to LCF establish that the phenomenon of dynamic precipitation results in cyclic hardening the UA alloy. The softening of PA alloy occurs due to shearing of precipitates and that in the OA alloy takes place owing to reversibility of slip by the formation and annihilation of the Orowan loops around the β (Mg₂Si) precipitates. Analyses of the hysteresis loops reveal Masing, nearly-Masing and non-Masing behaviour in the UA, OA and PA states, respectively. Analyses of the asymmetry factor of the hysteresis loops assist to infer that the Masing behaviour in the UA alloy is due to dislocation–dislocation interactions, whereas the nearly-Masing behaviour in the OA alloy and the non-Masing behaviour in the PA alloy are the consequence of varying degrees of dislocation–precipitate interactions associated with inhomogeneous deformation.     

Cellular dislocation substructure in polycrystals of FCC solid solutions: quantitative characteristics,laws of formation,and role in hardening

A cycle of investigations carried out by the authors and devoted to the most important cellular dislocation substructure is generalized. Laws of formation of this substructure upon plastic strain of FCC Cu–Mn and Cu–Al alloy polycrystals are considered. The influence of the grain size, strain temperature, and alloy concentration on the parameters of evolving cellular dislocation substructures (DSS) is quantitatively analyzed by the transmission electron microscopy (TEM) method. Special attention is given to the kinetic phase transition in the defect subsystem leading to the formation of the cellular DSS. Based on modern dislocation models, it is demonstrated that hardening by the cellular DSS obeys the main dislocation laws.     

Effects of grain size on dislocation organization and internal stresses developed under tensile loading in fcc metals

The relationship between deformation and dislocation properties has been studied for pure polycrystalline nickel and austenitic stainless steel AISI 316L in stage III. Special care was taken to study statistically the effects of the grain size and grain orientation on dislocation densities and distribution. It is shown that the nature of dislocation cells depends on grain size and crystallographic orientation. The dimensional parameters, which depend on grain size, i.e. the inter-boundary spacing (λ) and boundary thickness (e), define three domains of crystallographic orientation and depend on the grain size. Scaling hypotheses reveal two physical mechanisms which, at this level of plastic strain, are correlated to a specific value of the noise, associated with distribution functions. Similarities between structural parameters and dislocation densities in each phase (walls and inter-walls spacing) are identified and discussed in terms of kinetic equations describing dislocation density evolution and fluctuations of certain physical parameters. This similarity provides physical signification of the scaling distribution obtained on λ and e in terms of a stochastic approach to dislocation distribution. The origin of Hall–Petch behaviour observed at large strain is interpreted in terms of an interaction between inter- and intra-granular long-range internal stresses, which depends on grain size. We conclude that, at high strain, the Hall–Petch phenomenological relationship is a consequence of plastic strain history and strain gradient in grains. From this last point, a length scale arises naturally, which depends on stacking fault energy.     

Mechanism of strain hardening and dislocation-structure formation in metals subjected to severe plastic deformation

The equations of dislocation kinetics are used to theoretically analyze the mechanism of strain hardening and the formation of fragmented dislocation structures in metals at large plastic strains. A quantitative analysis of the available data on aluminum and an aluminum-magnesium alloy shows that strain hardening at large plastic strains and the formation of fragmented dislocation structures are related to the interaction and self-organization of geometrically necessary dislocations (GNDs). On the microscale, the source of the GNDs is a locally nonuniform plastic deformation induced by a dislocation-density gradient in dislocation-cell boundaries.     

Evidence for a transition in deformation mechanism in nanocrystalline pure titanium processed by high-pressure torsion

Nanocrystalline titanium with an average grain size of about 60–70 nm was prepared by high-pressure torsion. The results of hardness and structural evolutions indicate that a strain-induced hardening–softening–hardening–softening behaviour occurs. For coarse-grained titanium, 〈a〉-type dislocation multiplication, twinning and a high pressure-induced α-to-ω phase transformation play major roles to accommodate deformation, leading to a significant strain hardening. As deformation proceeds, dynamic recrystallisation leads to a decrease in dislocation density, especially for 〈a〉-type dislocations, leading to a slight strain softening. The 〈c〉-component dislocation multiplication dominates the deformation when the grain size decreases to 100 nm and 〈c〉-component dislocation multiplication, grain refinement and the α-to-ω phase transformation contribute to the second strain hardening. The following strain softening is attributed to dynamic recovery.     

A crystal plasticity finite element model for flow stress anomalies in Ni3Al single crystals

This paper presents a dislocation density-based non-Schmid constitutive model to address the anomalous thermo-mechanical behaviour of the L1₂ intermetallic single-crystal Ni₃Al. Ni₃Al is used as a strengthening precipitate (γ′ phase) in Ni-based superalloys. Addressing such anomalous behaviour by accounting for temperature-dependent flow stress and hardening evolution, as well as orientation-dependent tension–compression asymmetry, is necessary for modelling superalloys across a range of temperatures. While hardening in cube-slip systems results from statistically stored dislocations (SSDs), hardening in octahedral slip systems is due to both SSDs and cross-slip dislocations (CSDs). The constitutive model incorporates hardening evolution due to SSDs and CSDs. Experimental data for Ni₃Al-type single crystals, available in the literature, are used to calibrate material parameters. Subsequently, results of crystal plasticity FEM simulations are compared with experimental data for several orientations under constant strain rate and creep loading conditions for a wide range of temperatures. The model is able to correctly predict the response of L1₂ intermetallic single crystals including features of anomalous flow stress and non-Schmid yield behaviour.     

Multiscale characterization of dislocation processes in Al 5754

Multiscale characterization was performed on an Al–Mg alloy, Al 5754 O-temper, including in situ mechanical deformation in both the scanning electron microscope and the transmission electron microscope. Scanning electron microscopy characterization showed corresponding inhomogeneity in the dislocation and Mg distribution, with higher levels of Mg correlating with elevated levels of dislocation density. At the nanoscale, in situ transmission electron microscopy straining experiments showed that dislocation propagation through the Al matrix is characterized by frequent interactions with obstacles smaller than the imaging resolution that resulted in the formation of dislocation debris in the form of dislocation loops. Post-mortem chemical characterization and comparison to dislocation loop behaviour in an Al–Cr alloy suggests that these obstacles are small Mg clusters. Previous theoretical work and indirect experimental evidence have suggested that these Mg nanoclusters are important factors contributing to strain instabilities in Al–Mg alloys. This study provides direct experimental characterization of the interaction of glissile dislocations with these nanoclusters and the stress needed for dislocations to overcome them.     

Atomic-scale study of dislocation–stacking fault tetrahedron interactions. Part I: mechanisms

Stacking fault tetrahedra (SFTs) are formed under irradiation in fcc metals and alloys. The high number density of SFTs observed suggests that they should contribute to radiation-induced hardening and, therefore, be taken into account when estimating mechanical property changes of irradiated materials. The key issue in this is to describe the interaction between a moving dislocation and an individual SFT, which is distinguished by a small physical size of the order of ～1–10?nm. We have performed atomistic simulations of edge and screw dislocations interacting with SFTs of different sizes at different temperatures and strain rates. Five possible interaction outcomes have been identified, involving either partial absorption, or shearing or restoration of SFTs. The mechanisms that give rise to these processes are described and their dependence on interaction parameters, such as SFT size, dislocation–SFT geometry, temperature and stress/strain rate are determined. Mechanisms that help to explain the formation of defect-free channels cleared by gliding dislocations, as observed experimentally, are also discussed. Hardening due to the various mechanisms and their dependence on loading conditions will be presented in a following paper (Part II).     

Deformation behaviour of ultrafine and nanosize-grained Mg alloy synthesized via mechanical alloying

Bulk Mg–5Al alloys were consolidated from powders that had been mechanically alloyed over different milling durations. The microstructural evolution, and physical and mechanical properties of the alloys were investigated. Mechanical measurements revealed a change in deformation behaviour after certain milling durations. At short milling duration, high yield strength was obtained through dislocation strengthening mechanisms predominantly by grain refinement and to a lesser extent by solid solution strengthening and particle dispersion strengthening. However, at longer milling durations, low yield strength was observed and the strengthening mechanisms at work in short milling durations appeared to be no longer effective. Enhanced ductility with no work hardening behaviour was observed in samples with a mean grain size of 45?nm. It appeared that the significantly large increase in the grain boundary regions played an important role in the room temperature deformation of the alloys. The possibility of a diminishing effect of the dislocation strengthening mechanisms and the onset of grain boundary deformation modes for the softening phenomenon and the absence of work hardening at some nanoscale grain sizes are discussed.     

Microstructural instabilities: dislocation substructures with pronounced mechanical effects

Microstructure evolution is largely dominated by the internal stress fields that appear upon the appearance of inhomogeneous structures in a material. The hardening behaviour of metals physically originates from such a complex microstructure evolution. As deformation proceeds, statistically homogeneous distributions of dislocations in grains become unstable, which constitutes the driving force for the development of a pronounced dislocation substructure. The dislocation structure already appears at early stages of deformation due to the statistical trapping of dislocations. Cell walls contain dislocation dipoles and multipoles with high dislocation densities and enclose cell-interior regions with a considerably smaller dislocation density. The presence and evolution of such a dislocation arrangement in the material influence the mechanical response of the material and is commonly associated with the transient hardening after strain path changes. This contribution introduces a micromechanical continuum model of the dislocation cell structure based on the physics of the dislocation interactions. The approximation of the internal stress field in such a microstructure and the impact on the macroscopic mechanical response are the main items investigated here.     

Closed and open-ended stacking fault tetrahedra formation along the interfaces of Cu–Al nanolayered metals

Stacking fault tetrahedra (SFTs) are volume defects that typically form by the clustering of vacancies in face-centred cubic (FCC) metals. Here, we report a dislocation-based mechanism of SFT formation initiated from the semi-coherent interfaces of Cu–Al nanoscale multilayered metals subjected to out-of-plane tension. Our molecular dynamics simulations show that Shockley partials are first emitted into the Cu interlayers from the dissociated misfit dislocations along the Cu–Al interface and interact to form SFTs above the triangular intrinsic stacking faults along the interface. Under further deformation, Shockley partials are also emitted into the Al interlayers and interact to form SFTs above the triangular FCC planes along the interface. The resulting dislocation structure comprises closed SFTs within the Cu interlayers which are tied across the Cu–Al interfaces to open-ended SFTs within the Al interlayers. This unique plastic deformation mechanism results in considerable strain hardening of the Cu–Al nanolayered metal, which achieves its highest tensile strength at a critical interlayer thickness of ~4 nm corresponding to the highest possible density of complete SFTs within the nanolayer structure.     

Modelling the yield point phenomena during deformation at elevated temperatures: case study on Inconel 600

The discontinuous yield behaviour (DYB) of Inconel 600 was studied during hot compression tests at temperatures in range of 850–1150°C and strain rates of 0.001–1?s^?1. The yield point phenomena were observed in the temperature range of 850–1000°C and strain rates of 0.001–0.1 s^?1. The DYB was modelled by considering the evolution of dislocation density at the early stages of yielding. The opposite effects of dislocation multiplication, dislocation interaction (work hardening) and dynamic recovery (DRV) were considered. It was shown that the dislocation multiplication and DRV result in flow softening, while the dislocation interaction leads to work hardening. The model was established in a way to consider the effects of various microstructural evolutions on the σ(ε) function. The discontinuous flow curves were fitted by the developed model with acceptable precision. The variations of material constants with temperature and strain rate were found physically meaningful. The dislocation multiplication parameter was determined at various temperatures and strain rates. It was concluded that the rate of dislocation multiplication increases as temperature rises or strain rate declines. Accelerated dislocation multiplication leads to less drop in yield stress between the upper and lower yield points.     

Fatigue in precipitation hardened materials: a three-dimensional discrete dislocation dynamics modelling of the early cycles

Three-dimensional dislocation dynamics (DD) fatigue simulations in precipitation hardened metals is a major challenge in terms of numerical development. Several precipitate configurations have been investigated with an original treatment of precipitate–dislocation interactions and a parallelized DD code. In grains containing single-sized shearable particles (r _p?=?160?nm), strain is localized in clear bands where the precipitates are totally sheared-off. The fatigue behaviour involves an initial hardening followed by severe cyclic softening and significant surface slip irreversibility. In the presence of large single-sized particles (r _p?=?400?nm), the persistent slip band (PSB) structure is accompanied by highly reversible surface displacements. Slip dispersion originates from Orowan loops that have little effect on the mechanical response. The mechanical behaviour of a bimodal distribution is intermediate between the two above cases with the above microstructural features coexisting within the same grain. Unlike in the monomodal large-particle case, where all the particles retain their initial strength, some of the large particles of the bimodal distribution undergo a significant strength reduction.     

Modeling the deformation behavior of nanocrystalline alloy with hierarchical microstructures

A mechanism-based plasticity model based on dislocation theory is developed to describe the mechanical behavior of the hierarchical nanocrystalline alloys. The stress–strain relationship is derived by invoking the impeding effect of the intra-granular solute clusters and the inter-granular nanostructures on the dislocation movements along the sliding path. We found that the interaction between dislocations and the hierarchical microstructures contributes to the strain hardening property and greatly influence the ductility of nanocrystalline metals. The analysis indicates that the proposed model can successfully describe the enhanced strength of the nanocrystalline hierarchical alloy. Moreover, the strain hardening rate is sensitive to the volume fraction of the hierarchical microstructures. The present model provides a new perspective to design the microstructures for optimizing the mechanical properties in nanostructural metals.     

Modelling and simulation of dynamic recrystallisation based on multi-phase-field and dislocation-based crystal plasticity models

ABSTRACT

The mechanical properties of metals used as structural materials are significantly affected by hot (or warm) plastic working. Therefore, it is industrially important to predict the microscopic behaviour of materials in the deformation process during heat treatment. In this process, a number of nuclei are generated in the vicinity of grain boundaries owing to thermal fluctuation or the coalescence of subgrains, and dynamic recrystallisation (DRX) occurs along with the deformation. In this paper, we develop a DRX model by coupling a dislocation-based crystal plasticity model and a multi-phase-field (MPF) model through the dislocation density. Then, the temperature dependence of the hardening tendency in the recrystallisation process is introduced into the DRX model. A multiphysics simulation for pure Ni is conducted, and then the validity of the DRX model is investigated by comparing the numerical results of microstructure formation and the nominal stress–strain curve during DRX with experimental results. The obtained results indicate that in the process of DRX, nucleation and grain growth occur mainly around grain boundaries with high dislocation density. As deformation progresses, new dislocations pile up and subsequent nucleation occurs in the recrystallised grains. The influence of such microstructural evolution appears as oscillation in the stress–strain curve. From the stress–strain curves, the temperature dependence in DRX is observed mainly in terms of the yield stress, the hardening ratio, and the change in the hardening tendency after nucleation occurs.     

Precipitation in solution-treated aluminium–4 wt% copper under cyclic strain

Solution-treated Al–4 wt% Cu was strain-cycled at ambient temperature and above, and the precipitation and deformation behaviours investigated by TEM. Anomalously rapid growth of precipitates appears to have been facilitated by a vacancy super-saturation generated by cyclic strain and the presence of continually refreshed dislocation density to provide heterogeneous nucleation sites. Crystallographic texture appears to be responsible for latent hardening in specimens tested at room temperature. Increasing temperatures lead to a gradual hardening throughout life due to precipitation. Specimens machined at 45° from the rolling direction, which exhibit rapid precipitation hardening, show greater texture hardening due to increased axial stress required to cut precipitates in specimens. In the temperature range 100–200°C, precipitation of Θ″ is suppressed by cyclic strain, and precipitation of Θ′ promoted. The rapid growth of precipitates generated by cyclic strain operates with diminishing effect at higher temperatures due to faster recovery of non-equilibrium vacancy concentrations. Θ′ precipitates generated under cyclic strain are smaller and more finely dispersed than those produced via quench-ageing due to heterogeneous nucleation on dislocations and possess a low aspect ratio and rounded edges of the broad faces caused by the introduction of ledges into the growing precipitates by dislocation cutting. Frequency effects indicate that dislocation action is responsible for the observed reduction in aspect ratio. Accelerated formation of grain-boundary precipitates appears partially responsible for rapid inter-granular fatigue failure at elevated temperatures, resulting in coexistent fatigue striations and ductile dimples on the fracture surface.     

Deformation of a nanocube with a single incoherent precipitate: role of precipitate size and dislocation looping

ABSTRACT

Precipitate hardening is a key strengthening mechanism in metallic alloys. Classical models for precipitate hardening are based on the average behaviour of an ensemble of precipitates, and fail to capture the complexity of dislocation-precipitate interactions that have recently been observed at individual precipitates in simulations and in-situ electron microscopy. In order to achieve tailored mechanical properties, detailed deformation mechanisms at specific precipitates that account for precipitate size, crystallography, and defect structure must be understood, but has been challenging to achieve experimentally. Here, in-situ scanning electron microscope mechanical testing is used to obtain the compressive stress–strain behaviour at an individual, incoherent Au precipitate within a Cu nanocube, and determine the influence of precipitate and cube size on yield strength and strain hardening. TEM imaging and strain mapping of the initial structure shows misfit dislocations at the Au precipitate, threading dislocations that traverse the Cu shell, and localised and anisotropic strain near the precipitate and threading dislocation. These nanocubes have yield strengths of 800–1000?MPa and strain hardening rate of 1–4?GPa. Yield strength is found to depend on the distance from the precipitate interface to the cube edge, while strain hardening depends on both cube size and precipitate size. An analytical model is developed to quantify the contribution of Orowan looping, Orowan stress, back stress and image stress to plasticity at the Au precipitate. Orowan stress is found to be the largest contributor, followed by back stress and image stress.