The effect of slip transfer on the deformation mechanisms of Al bicrystals was explored using a rate-dependent dislocation-based crystal plasticity model. Three different types of grain boundaries (GBs) were included in the model by modifying the rate of dislocation accumulation near the GB in the Kocks-Mecking law, leading to fully-opaque (dislocation blocking), fully-transparent and partially-transparent GBs. In the latter, slip transmission is only allowed in pairs of SS in neighbour grains that are suitably oriented for slip transfer according to the Luster-Morris parameter. Modifications of the GB character led to important changes in the deformation mechanisms at the GB. In general, bicrystals with fully-opaque boundaries showed an increase in the dislocation density near the GB, which was associated with an increase in the Von Mises stress. In contrast, the dislocation pile-ups and the stress concentration were less pronounced in the case of partially-transparent boundaries as the slip in one grain can progress into the next grain with some degree of continuity. No stress concentrations were found at these boundaries for fully-transparent boundaries, and there was continuity of strain across the boundary, which is not typical of most experimentally observed GBs. Simulations of ideal bicrystals oriented for favorable slip transfer on the most highly favored slip system in grains with high Schmid factors for slip transfer depends on the number of active SS in operation in the neighborhood and that most boundaries will lead to nearly opaque conditions while some boundaries will be transparent. Finally, the model was applied to a particular experimentally observed GB in which slip transfer was clearly operating indicating that the model predicted a nearly transparent GB.
Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10° low-angle grain boundary of SrTiO3 (STO) is characterized by spherical aberration corrected scanning transmission electron microscopy (Cs-STEM) and spectroscopy. In contrast to previous studies, the deficiency instead of enrichment of titanium (Ti) is observed at the dislocation cores mainly due to the Sr substitution and under occupancy of Ti. The presence of oxygen vacancies a…
Researchers are currently exploring nanoporous two-dimensional materials, such as hexagonal boron nitride (hBN), as potential desalination membranes. Here, we study the effect of grain boundaries (GBs) and interfacial electrostatic interactions on the desalination performance of bicrystalline nanoporous hBN, using classical molecular dynamics simulations supported by quantum-mechanical density functional theory (DFT) calculations. We investigate three different nanoporous bicrystalline hBN configurations, with symmetric tilt GBs having misorientation angles of 13.2°, 21.8°, and 32.2°. We find …
We use a phase field crystal model to generate large-scale bicrystalline and polycrystalline single-layer hexagonal boron nitride (h-BN) samples and employ molecular dynamics (MD) simulations with the Tersoff many-body potential to study their heat transport properties. The Kapitza thermal resistance across individual h-BN grain boundaries is calculated using the inhomogeneous nonequilibrium MD method. The resistance displays strong dependence on the tilt angle, the line tension and the defect density of the grain boundaries. We also calculate the thermal conductivity of pristine h-BN and poly…
The thermodynamic theory of dislocation/grain boundary interaction, including dislocation pile-up against, absorption by, and transfer through the grain boundary, is developed for nonuniform plastic deformations in polycrystals. The case study is carried out on the boundary conditions affecting work hardening of a bicrystal subjected to plane constrained shear for three types of grain boundaries: (i) impermeable hard grain boundary, (ii) grain boundary that allows dislocation transfer without absorption, (iii) grain boundary that absorbs dislocations and allows them to pass later.
Synchrotron Laue microdiffraction and Digital Image Correlation measurements were coupled to track the elastic strain field (or stress field) and the total strain field near a general grain boundary in a bent bicrystal. A 316L stainless steel bicrystal was deformed in situ into the elasto-plastic regime with a four-point bending setup. The test was then simulated using finite elements with a crystal plasticity model comprising internal variables (dislocation densities on discrete slip systems). The predictions of the model have been compared with both the total strain field and the elastic str…
Slip transfer at grain boundaries and annealing twin boundaries was studied in polycrystalline Ni by means of slip trace analysis. Slip transfer or blocking was assessed in $>$ 200 boundaries and was related with geometrical criteria that establish the alignment between the active slip systems across the boundaries. It was found that slip transfer mainly occurs at low-angle regular grain boundaries and that a Luster-Morris parameter $>$ 0.8 stands for the best criterion to assess slip transfer. In the case of coherent or incoherent twin boundaries, slip transfer occurs when the residual Burger…
Slip transfer across grain boundaries was studied in annealed polycrystalline Al foils deformed in uniaxial tension by means of the analysis of the slip traces on the specimen surface. Grain orientations and selected grain boundary misorientations were measured on both surfaces of the sample using electron back-scattered diffraction mapping. It was found that most of the grains were within 15° of a cube orientation and approximately half of the grains percolated through the specimen thickness. The Luster-Morris m' parameter (that can be computed from the surface grain orientation) was used to …
The slip transfer phenomenon was studied at the grain boundaries of pure Aluminum by means of slip trace analysis. Either slip transfer or blocked slip was analyzed in more than 250 grain boundaries and the likelihood of slip transfer between two slip systems across the boundary was assessed. The experimental results indicate that slip transfer was very likely to occur if the residual Burgers vector, $Δ$b, was below 0.35b and the Luster- Morris parameter was higher than 0.9, and that the ratio of the Luster-Morris parameter and the residual Burgers vector has a threshold above which slip trans…
The effect of slip transfer on the flow strength of various FCC polycrystals was analyzed by means of computational homogenization of a representative volume element of the microstructure. The crystal behavior was governed by a physically-based crystal plasticity model in the framework of finite strains where slip transfer at grain boundaries was allowed between slip systems suitably oriented according to geometrical criteria. Conversely, slip transfer was blocked if the conditions for slip transfer were not fulfilled, leading to the formation of dislocation pile-ups. All the model parameters …
We study the mechanisms of slip transfer at a grain boundary, in titanium, using Differential Aperture X-ray Laue Micro-diffraction (DAXM). This 3D characterization tool enables measurement of the full (9-component) Nye lattice curvature tensor and calculation of the density of geometrically necessary dislocations (GNDs). We observe dislocation pile-ups at a grain boundary, as the neighbor grain prohibits easy passage for dislocation transmission. This incompatibility results in local micro-plasticity within the slipping grain, near to where the slip planes intersect the grain boundary, and we…
Here we analyze a three-dimensional distribution of crystallographic slip measured in-situ during the uniaxial deformation of hexagonal Ti-7Al. The slip field is reconstructed using a novel methodology that combines spatially resolved lattice orientation fields and grain-averaged stresses measured using high-energy X-ray diffraction microscopy (HEDM) with crystal plasticity. Analysis is performed to explore lattice orientation dependence, stress dependence, and connectivity (network relationships) of grains experiencing elevated amounts of slip. Elevated slip is found to be primarily associate…
The deformation and crack initiation mechanisms were analyzed in a textured AZ31B-O Mg alloy subjected to fully-reversed, strain-controlled cyclic deformation along the rolling direction after 50 cycles (approximately 33% of the fatigue life). Distinct deformation bands corresponding to pyramidal slip or tensile twins were found in 538 grains out of 2100 grains. Slip trace analysis showed that 72.3% were pyramidal slip bands and 18.4% were twin boundaries. Both pyramidal slip and twinning was only found in 9.1% of the grains with deformation bands. Cracking was widespread after 50 cycles. Grai…
A simple and versatile strategy, denominated Slip Trace - Modified Lattice Rotation Analysis (ST-MLRA), is presented to enable the identification of the active slip systems in polycrystalline alloys from surface information. The slip plane trace orientation is used to define the potential active slip planes while the actual slip direction within the active slip plane is obtained from the grain rotation, as indicated by the stretching of the trace of the grain orientation in the pole figure as a result of deformation. Examples of application of the strategy in a HCP Mg alloy are presented for i…
Crack initiation and propagation under high-cycle fatigue conditions have been investigated for a polycrystalline Ni-based superalloy by in-situ synchrotron assisted diffraction and phase contrast tomography. The cracks nucleated along the longest coherent twin boundaries pre-existing on the specimen surface, that were well oriented for slip and that presented a large elastic incompatibility across them. Moreover, the propagation of microstructurally short cracks was found to be determined by the easy slip transfer paths across the pre-existing grain boundaries. This information can only be ob…
An original thermodynamically consistent large strains-based multiphase phase-field (PF) approach of Ginzburg-Landau type is developed for studying the grain boundary (GB)-induced martensitic transformations (MTs) in polycrystalline materials at the nanoscale considering the structural stresses within the interfaces. In this general PF approach, N independent order parameters are used for describing the austenite (A)<->martensite (M) transformations and N(>1) martensitic variants, and another M independent order parameters are considered for describing M(>1) grains in the polycrystalline sampl…
Grain boundaries (GBs) play a fundamental role in the strengthening mechanism of crystalline structures by acting as an impediment to dislocation motion. However, the presence of an aggressive environment such as hydrogen increases the susceptibility to intergranular fracture. Further, there is a lack of systematic investigations exploring the role of hydrogen on the dislocation-grain-boundary (DGB) interactions. Thus, in this work, the effect of hydrogen on the interactions between a screw dislocation and <111> tilt GBs in α-Fe were examined. Our simulations reveal that the outcome of the DGB…
Slip activation, slip band interactions, and GND densities in iron-base, galling resistant alloy Nitronic 60 have been characterised at the grain length scale using small-scale mechanical testing with high resolution digital image correlation and high-angular resolution electron backscatter diffraction. By correlating the two measurement techniques, new insight into slip band interactions, the generation of lattice curvature and the corresponding accumulation of geometrically necessary dislocations (GNDs) is provided. Multiple discrete slip bands are typically active within single grains, resu…
Ionic conductivity blocking at grain boundaries in polycrystalline electrolytes is one of the main obstacles that need to be overcome in order to improve the performance of solid state fuel cells and batteries. To this aim, harnessing the physical properties of grain boundaries in ionic conducting materials such as yttria stabilized zirconia (YSZ) down to the atomic scale arises as a greatly important task. Here we present a structural and compositional analysis of a single grain boundary in a 9 mol% yttria content YSZ bicrystal by means of aberration corrected scanning transmission electron m…
The deformation and fatigue crack nucleation mechanisms were studied by means of slip trace analysis and secondary electron microscopy in a textured AZ31B-O Mg alloy subjected to fully-reversed cyclic deformation at two different cyclic strain semi-amplitudes. Samples were deformed in two orientations leading to symmetric and non-symmetric cyclic stress-strain curves due to the activation of different deformation mechanisms. They were ascertained in longitudinal sections of the specimens, which included a large number of grains (from 1500 to 4500 for each specimen), to obtain statistically sig…
Interactions between grain boundaries and domain walls were extensively studied in ferroelectric films and bicrystals. This knowledge, however, has not been transferred to polycrystalline ceramics, in which the grain size represents a powerful tool to tailor the dielectric and electromechanical response. Here, we relate changes in dielectric and electromechanical properties of a bulk polycrystalline Pb(Zr0.7Ti0.3)O3 to domain wall interactions with grain boundaries. Samples with grain sizes in the range of 3.9 - 10.4 micrometers were prepared and their microstructure, crystal structure, and di…
An artificial neural network is used to evaluate the effectiveness of six metrics and their combinations to assess whether slip transfers across grain boundaries in coarse-grained oligocrystalline Al foils \citep{Bieler_etal2019_2,Alizadeh_etal2020}. This approach extends the one- or two-dimensional projections formerly applied to analyze slip transfer. The accuracy of this binary classification reaches around \pcnt{87} for the best single metric and around \pcnt{90} when considering two or more metrics simultaneously. The results suggest slip transfer mostly depends on the geometric relations…
Precise control and in-depth understanding of the interfaces is crucial for the functionality-oriented material design with desired properties. Herein, via modifying the long-standing bicrystal strategy, we proposed a novel nanowelding approach to build up interfaces between two-dimensional (2D) materials with atomic precision. This method enabled us, for the first time, to experimentally achieve the quasi-full-parameter-space grain boundaries (GBs) in 2D hexagonal boron nitride (h-BN). It further helps us unravel the long-term controversy and confusion on the registry of GBs in h-BN, includin…
We present the results of large scale molecular dynamics simulations aimed at understanding the origins of high friction coefficients in pure metals, and their concomitant reduction in alloys and composites. We utilize a series of targeted simulations to demonstrate that different slip mechanisms are active in the two systems, leading to differing frictional behavior. Specifically, we show that in pure metals, sliding occurs along the crystallographic slip planes, whereas in alloys shear is accommodated by grain boundaries. In pure metals, there is significant grain growth induced by the appli…
It is well known that grain boundaries (GBs) have a strong influence on mechanical properties of polycrystalline materials. Not as well-known is how different GBs interact with dislocations to influence dislocation movement. This work presents a molecular dynamics study of 33 different FCC Ni bicrystals, each subjected to four different strain states to induce incident dislocation-GB interactions for 132 unique configurations. The resulting simulations are analyzed to determine properties of the interaction that affect the likelihood of transmission of the dislocation through the GB in an effo…
Deformation twinning is a form of permanent deformation that is commonly observed in low symmetry crystals such as hexagonal close-packed (hcp) metals. With recent increased interest in using hcp metals, such as magnesium, in structural, automotive, and armor applications due to their high strength to weight ratio, there is a need for a comprehensive understanding of deformation twinning and its interaction with dislocation slip. A great deal has been learned at the microscopic level where individual dislocations interact with twin boundaries through atomistic simulations, and at the macroscop…
There is a long standing technological problem in which a stress dwell during cyclic loading at room temperature in Ti causes a significant fatigue life reduction. It is thought that localised time dependent plasticity in soft grains oriented for easy plastic slip leads to load shedding and an increase in stress within a neighbouring hard grain poorly oriented for easy slip. Quantifying this time dependent plasticity process is key to successfully predicting the complex cold dwell fatigue problem. This work uses a novel approach of in situ synchrotron X-ray diffraction during stress relaxation…
The creep behaviour and microstructural evolution of a Sn-3Ag-0.5Cu wt.% sample with a columnar microstructure have been investigated through in-situ creep testing under constant stress of 30 MPa at 298 K. This is important, as 298 K is high temperature within the solder system and in-situ observations of microstructure evolutions confirm the mechanisms involved in deformation and ultimately failure of the material. The sample has been observed in-situ using repeat and automatic forescatter diode and auto electron backscatter diffraction imaging. During deformation, polygonisation and recrysta…
Plasticity in body-centred cubic (BCC) metals, including dislocation interactions at grain boundaries, is much less understood than in face-centred cubic (FCC) metals. At low temperatures additional resistance to dislocation motion due to the Peierls barrier becomes important, which increases the complexity of plasticity. Iron-silicon steel is an interesting, model BCC material since the evolution of the dislocation structure in specifically-oriented grains and at particular grain boundaries have far-reaching effects not only on the deformation behaviour but also on the magnetic properties, wh…
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various manufacturing processes. To this end, we present a computationally efficient framework to describe the co-evolution of bulk plasticity and GBs. We represent GBs as diffused geometrically necessary dislocations, whose evolution describes GB plasticity. Under this representation, the evolution of GBs and bulk plasticity is described in unison using the evolution e…
Calibrating and verifying crystal plasticity material models is a significant challenge, particularly for materials with a number of potential slip and twin systems. Here we use digital image correlation on coarse-grained $α$-uranium during tensile testing in conjunction with crystal plasticity finite element simulations. This approach allows us to determine the critical resolved shear stress, and hardening rate of the different slip and twin systems. The constitutive model is based on dislocation densities as state variables and the simulated geometry is constructed from electron backscatter …
The heterogeneous evolution of microstructure in a single Cu/SAC305/Cu solder joint is investigated using in-situ thermal cycling combined with electron backscatter diffraction (EBSD). Local deformation due to thermal expansion mismatch results in heterogeneous lattice rotation, localised towards the corners of the joint and decreases towards the centre of the joint. This deformation is induced by the constraint from the CTE between the \b{eta}-Sn, Cu6Sn5 and Cu at interfaces. The formation of subgrains with continuous increase in misorientation is revealed during deformation, implying the acc…
We study heat transport across individual grain boundaries in suspended monolayer graphene using extensive classical molecular dynamics (MD) simulations. We construct bicrystalline graphene samples containing grain boundaries with symmetric tilt angles using the two-dimensional phase field crystal method and then relax the samples with MD. The corresponding Kapitza resistances are then computed using nonequilibrium MD simulations. We find that the Kapitza resistance depends strongly on the tilt angle and shows a clear correlation with the average density of defects in a given grain boundary, b…
A comprehensive overview is given of the literature on slip transmission criteria for grain boundaries in metals, with a focus on slip system and grain boundary orientation. Much of this extensive literature has been informed by experimental investigations. The use of geometric criteria in continuum crystal plasticity models is discussed. The theoretical framework of Gurtin (2008, J. Mech. Phys. Solids 56, p. 640) is reviewed for the single slip case. This highlights the connections to slip transmission criteria from the literature that are not discussed in the work itself. Different geometric…
The present work discusses the micro-mechanism of low cycle fatigue (LCF) crack growth in smooth bar specimens of Haynes 282. Two parametric approaches, i.e. crack tip opening angle (CTOA) and maximum tangential stress (θMTS) have been opted to characterize the cracks. CTOA variations along with a propagating crack, exhibit a non-linear decay followed by a stabilized regime. Mixicity of local KI and KII fields is directly proportional to θMTS and that can be assessed by measuring local deflections. Around the crack, the role of grain incompatibility has been addressed through EBSD and slip tra…
Multi-principal element alloys (MPEAs), commonly termed as medium- or high-entropy alloys containing three or more components in high concentrations, render a tunable chemical short-range order (SRO). Leveraging large-scale atomistic simulations, we probe the limit of Hall-Petch strengthening and deformation mechanisms in a model CrCoNi alloy and unravel chemical short-range ordering effects. It is found that, in the presence of SRO, the maximum strength is appreciably increased, and the strongest grain size drifts to a small value. Additionally, the propensity for faulting and deformation tra…
Thermodynamic dislocation theory incorporating dislocation impediment by the grain boundaries is developed to analyze the shear test of polycrystals. With a small set of physics based material parameters, we are able to simulate the stress-strain curves for the load and its reversal, which are consistent with the experimental curves of Thuillier and Manach [2009]. Representative distributions of plastic slip under load and its reversal are presented, and their evolution explains the extended length of the transition stage during load reversal.
Nanoindentation is a convenient method to investigate the mechanical properties of materials on small scales by utilizing low loads and small indentation depths. However, the effect of grain boundaries (GB) on the nanoindentation response remains unclear and needs to be studied by investigating in detail the interactions between dislocations and GBs during nanoindentation. In the present work, we employ a three-dimensional multiscale modeling framework, which couples three-dimensional discrete dislocation dynamics (DDD) with the Finite Element method (FEM) to investigate GB effects on the nano…
Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of grain boundaries (GBs) has only recently begun to be studied. GB plasticity is known to play a key role along with bulk plasticity under a wide range of conditions, such as dynamic recovery, superplasticity, severe plastic deformation , etc., and developing models capable of simultaneously capturing GB and bulk plasticity has become a topic of high relevance. In…
The electronic Seebeck response in a conductor involves the energy-dependent mean free path of the charge carriers and is affected by crystal structure, scattering from boundaries and defects, and strain. Previous photothermoelectric (PTE) studies have suggested that the thermoelectric properties of polycrystalline metal nanowires are related to grain structure, though direct evidence linking crystal microstructure to the PTE response is difficult to elucidate. Here, we show that room temperature scanning PTE measurements are sensitive probes that can detect subtle changes in the local Seebeck…
Cross-slip is a thermally activated process by which screw dislocation changes its glide plane to another slip plane sharing the same Burgers vector. The rate at which this process happens is determined by a Boltzmann type expression that is a function of the screw segment length and the stress acting on the dislocation. In continuum dislocation dynamics (CDD), the information regarding the length of the screw dislocation segment and local stress state on dislocations are lost due to the coarse-grained representation of the density. In this work, a data driven approach to characterize the lost…
