Nucleation during phase transformations plays an important role in the crystal structure, the grain size and the texture of the forming product phase, and thus determines the properties of the obtained material. In this study, molecular dynamics simulation is employed to study the heterogeneous nucleation of bcc-phase in fcc iron. It is found that the bcc-phase nucleates at the dislocations in the fcc/fcc grain boundaries in a pseudo-cylindrical morphology. The energy change as a function of the bcc nucleus size conforms to the Cahn's classical model with no energy barrier, and provides interface energies and elastic constants comparable to theoretical calculations and experimental data. Nevertheless, there are aspects that cannot be explained by the classical Cahn nucleation theory, namely the stepwise "fcc -> intermediate -> bcc" nucleation process, and the aggregation of discrete subnuclei. This noclassical nucleation processes contribute to the decrease of energy barrier and the stabilization of the bcc nucleus.

The nucleation of recrystallization is determined by the properties of the underlying subgrains: namely, subgrain size and misorientation. Under defined conditions, recrystallization nucleation occurs at the boundaries between deformed grains, and their junctions. Nevertheless, previous characterization studies have dedicated no specific attention to the subgrains located around deformed grain boundaries. In this view, the substructure at such locations is here characterized for a hot-deformed Ni-30%Fe austenite alloy, employing electron backscatter diffraction. Firstly, results show that the boundary length fraction not surrounded by subgrains decreases with higher dislocation density around the boundary. Higher boundary dislocation density also results in smaller subgrain sizes and higher subgrain misorientations. The subgrain size reduction is appropriately described by a Staker-Holt-type relationship. This is the case despite the spatial gradient and relatively high values of the dislocation densities surrounding the deformed grain boundaries. To describe the increase in subgrain misorientation, a novel equation is proposed, showing good agreement with experimental data. Apart from this, subgrains neighboring triple grain junctions exhibit higher misorientations than those located around the boundaries, away from the junctions. This explains the preferential recrystallization nucleation at triple-junction sites. Finally, unlike suggested in literature, twin boundaries accumulate lower dislocation densities than general high-angle boundaries. This explains their lower recrystallization nucleation efficiencies. Nevertheless, for equal boundary dislocation density, the substructure developed around both boundary types does not differ significantly.

Producing robust recrystallization models which can assist metallic microstructural design requires effectively understanding recrystallization nucleation. When the nucleation of static recrystallization (SRX) occurs at deformed grain boundaries, strain-induced boundary migration (bulging) is generally accepted as the nucleation mechanism. However, the present study challenges that view, showing, for a Ni-30%Fe alloy, that nucleation at deformed grain boundaries is not solely determined by bulging: results indicate that the number of bulges developed in the deformed microstructure is over four times larger than the number of SRX grains. On the other hand, SRX nucleation is shown to occur only when the low-angle boundary (LAB) between a pre-existing bulge and its parent grain transforms into a high-angle boundary (HAB). Based on this, a novel nucleation criterion is proposed, which may apply to SRX irrespective of the nucleation site (and to dynamic/meta-dynamic recrystallization): nucleation occurs whenever the misorientation of the LAB surrounding a bulge reaches the minimum HAB misorientation (e.g., 15°). Besides, correlation exists between the dislocation density accumulated around the various triple junction and grain boundary types in the microstructure, and their nucleation efficiency. This has been attributed to the higher fraction of relatively large initial subgrain misorientations measured for higher boundary dislocation density

Increasing train speeds and the reduction of maintenance slots places high demands on the railway rails. To meet the challenging demands, producers regularly introduce new steel types. In this experimental investigation is the mechanical behavior of an air-cooled vanadium-alloyed hypereutectoid rail steel presented. The rail is produced applying conventional hot rolling of a reheated bloom and is then cooled on a cooling bed. The mechanical behavior is determined by performing standardized linear elastic fracture mechanics tests. The necessary specimens are extracted from new rails that are made in series production. Monotonic tensile test results have shown that the strain-hardenability of the steel is comparable to standard grade eutectoid rail steel and is higher than that of an accelerated-cooled eutectoid rail grade. The fracture toughness test results showed, statistically, no difference when compared with the fracture toughness values of the accelerated-cooled eutectoid rail grade. The tests were performed at room temperature. The fatigue crack growth rates are, in the linear Paris-regime, slightly higher than in the previously mentioned steels. The results are explained considering the distinct microstructural characteristics of the air-cooled vanadium-alloyed hypereutectoid steel and the fractured surface of the specimens. This experimental investigation contributes to selecting railway steels and predicting the actual in-service behavior.

Preventive grinding of rails is a recurring maintenance routine to remove damage initiated in the wheel-rail contact. The grinding routine increases the service life of rails and reduces operational costs. Despite these benefits, grinding-related defects are observed. In this work a field test is performed to investigate the contact-surface formation and to better understand its durability. Surfaces after grinding are studied at different stages of the test to characterize wear mechanisms and deformation. The freshly ground surface exhibits a higher roughness and is composed of facets. It is determined that roughness asperities are extruded and fill grinding grooves in the process. High contact stresses at the facet transitions accelerate the extrusion of roughness asperities and the fast formation of the contact surface. The analysis further shows that deeper grinding grooves prevent homogeneous deformation. Strain concentrations arise due to the inhomogeneous deformation leading to damage initiation sites. These grooves are still present in the rail surface after the test. The evolution of the ground surface is captured in a schematic wear model.

This work investigates the formation of the recrystallisation microstructure and texture of various single-phase ferrite low-carbon steels that were rolled at different temperatures and of which the deformation microstructure was characterized by high resolution electron backscatter diffraction (EBSD). Three cases are considered: (i) cold-rolled interstitial-free (IF) steel, warm-rolled IF steel at 550 degrees C and warm rolled Fe-Si steel at 900 degrees C (below the austenitization temperature due to Si). It is well-known that the deformation texture after flat rolling of single-ferrite low carbon steels exhibits the characteristic alpha/gamma-fiber texture, i.e. <110>//Rolling Direction (RD) and <111>//Normal Direction (ND), irrespective of the rolling temperature, as long as there is no concurrent phase transformation. However, different recrystallisation textures appear as a function of the rolling temperature. Generally speaking, the gamma-fiber recrystallisation texture is obtained after cold rolling, whereas the theta-fiber components ( <100>//ND) intensify at the expense of the gamma-fiber orientations with increasing rolling temperature. Although these phenomena are well-known, the reasons for this behavior in terms of preferential orientation selection remain as yet unclear. In the present paper, recrystallisation microstructures and textures are simulated with a full-field cellular-automaton (CA) description, whereby recrystallisation from its incipient stage is considered as a process of sub-grain coarsening controlled by the well-known physical laws of driving force and kinetics. The simulations integrate in one single model the various conditions that give rise to the observed temperature dependence of the evolving static recrystallisation texture and microstructure. The different rolling temperatures will give rise to different initial microstructures at the onset of recrystallisation with noticeable variations in short-range orientation gradients in gamma and theta-fiber orientations, respectively. The mere application of local grain-boundary migration laws on the topology of the deformation structure, without imposing any specific nucleation selection criterion, will properly balance the dominance of gamma-fiber grains after cold-rolling and theta-fiber orientations after warm rolling. Finally, the well-known nucleation of Goss orientations ({110}<001>) in shear bands occurring in gamma-fiber grains is also simulated in this single conceptual framework. Graphical abstract

The production reality of sheet steels from casting to the end product is such that in the cases of ultra- and advanced high-strength steels, we have to deal with the segregation of elements on macro- and microlevels. Both can have a significant impact on the microstructure formation and resulting properties. There are several production stages where it can influence the transformations, i.e., casting, hot rolling process and annealing after cold rolling. In the present work, we focus on the latter, and more specifically, the transformation from ferrite–cementite to austenite, especially the nucleation process, in cold-rolled material. We vary the levels of two substitutional elements, Mn and Si, and then look in detail at the microsegregation and nucleation processes. The classical nucleation theory is used, and both the chemical driving force and strain energy are calculated for various scenarios. In the case of a high Mn and high Si concentration, the nucleation can thus be explained. In the cases of high Mn and low Si concentrations as well as low Mn alloys, more research is needed on the nuclei shapes and strain energy.

Carbon segregation to defects in martensite is a phenomenon known for its occurrence and interference with mechanisms such as carbon partitioning in multiphase steels. Especially in martensite-austenite partitioning processes, carbon trapping at/de-trapping from martensite defects plays an important role since it interacts with the austenite enrichment. In this work, we develop a physics-based model in which we incorporate the concurrent evolution of carbon partitioning and trapping at/de-trapping from martensite defects. The model describes the global and local, time-dependent distribution of carbon between three lattice types, namely martensite defects, martensite solid solution, and austenite. We implement the model in mean-field and full-field descriptions, and discuss the interaction between carbon enrichment in austenite and segregation to martensite defects, on the basis of global equilibrium as well as on the carbon kinetics. We apply the model in several martensite - austenite microstructures and discuss the dependence of the interaction between carbon partitioning and trapping at/de-trapping from defects on specific microstructural features, i.e. phase fractions and microstructural banding.

Modelling dislocation glide over the initial part of a stress-strain curve of metals received little attention up to now. However, dislocation glide is essential to ones understanding of the fundamental relationship between inelastic deformation and the evolution of the dislocation network structure. Therefore, we present a model of dislocation-driven deformation under static loading conditions. We reproduce repeated cyclic uniaxial tensile tests on Interstitial-Free and Low-Alloy steels. The elastic mechanical behaviour is described by isotropic linear elasticity, pre-yield anelastic mechanical behaviour by a dislocation bow-out model with dissipation, and the post-yield evolution of dislocation network structure by a statistical storage model. We hypothesise that when the local anelastic compliance is lower than the global plastic compliance, deformation is mechanically recoverable, and vice versa. This hypothesis is corroborated with the classical Taylor relation. We report the relation between stable and unstable dislocation glide using this prototypical modelling framework. We find four structural variables, that are based on dislocation physics, to describe the stress-strain curve: total dislocation density, average dislocation segment length, dislocation junction formation rate, and average dislocation junction length. Firstly, we quantify the dislocation network evolution during uniaxial monotonic loading, and verify work-hardening by dislocation junction formation and a Taylor-type equation for flow. Finally, we present a semi-empirical relation for the evolution of the dislocation network structure. Which allows us to: refine the physical interpretation of the Taylor relationship, and rationalise experimental observations on apparent modulus degradation by thermomechanical processing. Both these findings circumvent the limitations of current, physics-based hardening models.

High strength steels are widely used for structural applications, where a combination of excellent strength and ductile-to-brittle transition (DBT) properties are required. However, such a combination of high strength and toughness can be deteriorated in the heat affected zone (HAZ) after welding. This work aims to develop a relationship between microstructure and cleavage fracture in the most brittle areas of welded S690 high strength structures: coarse-grained and intercritically reheated coarse-grained HAZ (CGHAZ and ICCGHAZ). Gleeble thermal simulations were performed to generate three microstructures: CGHAZ and ICCGHAZ at 750 and 800 & DEG;C intercritical peak temperatures. Their microstructures were characterised, and the tensile and fracture properties were investigated at - 40 & DEG;C, where cleavage is dominant. Results show that despite the larger area fraction of martensite-austenite (M-A) constituents in ICCGHAZ 750 & DEG;C, the CGHAZ is the zone with the lowest fracture toughness. Although M-A constituents are responsible for triggering fracture, their small size (less than 1 & mu;m) results in local stress that is insufficient for fracture. Crack propagation is found to be the crucial fracture step. Consequently, the harder auto-tempered matrix of CGHAZ leads to the lowest fracture toughness. The main crack propagates transgranularly, along {100} and {110} planes, and neither the necklace structure at prior austenite grain boundaries of ICCGHAZs nor M-A constituents are observed as preferential sites for crack growth. The fracture profile shows that prior austenite grain boundaries and other high-angle grain boundaries (e.g., packet and block) with different neighbouring Bain axes can effectively divert the cleavage crack. Moreover, M - A constituents with internal sub-structures, which have high kernel average misorientation and high-angle boundaries, are observed to deflect and arrest the secondary cracks. As a result, multiple pop-ins in loaddisplacement curves during bending tests are observed for the investigated HAZs.

Multi-barrier cleavage models consider cleavage fracture which is characterized by a series of microscale events. One of the challenges for multi-barrier cleavage models is the strong variations of cleavage parameters across different types of steels. The source and magnitude of the variations have not been studied systematically. In the current paper, cleavage parameters corresponding to fracture initiation at a hard particle and crack propagation overcoming grain boundaries are determined for three bainitic steels, a martensitic steel, and a ferritic steel, using a recently proposed model. It is found that the particle fracture parameter depends on particle morphology and composition, while the grain boundary cleavage parameter depends on the hierarchical grain structure. The determined values of cleavage parameters present a high degree of consistency among the five different steels, which allows the further application on microstructure design to control macroscopic toughness.

In the present study, the nucleation of static recrystallization (SRX) in austenite after hot deformation is experimentally analyzed using a Ni-30 pct Fe model alloy. In agreement with the predictions by current models, nucleation rate exhibits a strong peak, early during SRX. Whereas such an early peak is explained by current models by the saturation of nucleation sites, this condition is far from reached, even after the peak declines. In addition, triple-junction and grain-boundary sites are shown to make a quantitatively similar contribution to nucleation. However, for a given boundary between deformed grains, nucleation predominantly starts at one of the triple junctions. Triple-junction nucleation initiates by strain-induced boundary migration of the nucleus (bulging) along one of the boundaries at the junction. Annealing twin boundaries contribute negligibly to nucleation through their grain-boundary sites. By contrast, their junctions with the boundaries of the parent grains do play a relevant role. The earlier nucleation at the triple junctions is attributed to the higher dislocation density observed around them, and the energy of the boundary consumed by the bulge. Both the maximum and average number of nuclei formed per boundary between deformed grains increase with increasing boundary length.

In many commercial steel processing routes, steel microstructures are reverted to an austenitic condition prior to the final processing steps. Understanding the microstructure development during austenitization is crucial for improving the performance and reli-ability of the microstructure that forms from austenite. In this work, austenite formation in a high-C steel (0.85 wt%) from a microstructure containing martensite/austenite and bainite bands is investigated. It is shown that austenite formation from bainite results in a refined austenite grain structure, and the martensite matrix thus obtained on quenching has a homogeneous distribution of carbides with a relatively low fraction of retained austenite (24%). On the other hand, a coarser austenite microstructure is obtained when austenite forms from a mixture of martensite and retained austenite. The reason for the coarse austenite grains is argued to be a memory effect, which is substantiated by in situ X-ray diffraction analysis. After quenching, an inhomogeneous carbide distribution and a higher retained austenite fraction (30%) are observed in the regions that were initially martensite/austenite. The global microstructure, hence, has a bimodal size distribution of prior austenite grains and carbide-dense bands. The causes for these heterogeneities are discussed with the help of interrupted quench experiments, equilibrium phase calcula-tions, and DICTRA simulations.(c) 2023 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

This work investigates the role of grain size and recrystallization texture in the corrosion behavior of pure iron in 0.1 M sulfuric acid solution. Annealing heat treatment was applied to obtain samples with different average grain sizes (26, 53 and 87 µm). Optical microscopy, X-ray diffraction and electron backscatter diffraction techniques were used to characterize the microstructure. The EBSD data analysis showed ferrite phase with no inclusions and very low geometrically necessary dislocation density, indicating strain-free grains constituting all samples. The crystallographic texture analysis of the samples revealed that the 26 µm grain size sample had a high volume fraction of {111} oriented grains parallel to the sample surface, while other samples exhibited nearly random crystallographic texture. The electrochemical results from potentiodynamic polarization and electrochemical impedance spectroscopy showed a decrease in corrosion resistance from 87 µm to 53 µm grain size sample and then an increase for the 26 µm grain size sample. This increase was attributed to the dominant effect of recrystallization texture on the corrosion behavior of the sample. The cathodic hydrogen evolution reaction kinetics was found to play a decisive role in the corrosion behavior of iron.

The reversible behaviour of metals at low applied stresses is more complex than the generally assumed linear behaviour. This is primarily because of the reversible nature of dislocation motion leading to a strain contribution known as anelasticity. This work aims to investigate (a) quantification of dislocation structures in industrial grade stainless steels, (b) unloading behaviour, and (c) the fundamentals of reversible and mechanical behaviour occurring below the yield stress. Mechanical testing of martensitic stainless steel (Stavax ESR) was performed in two different modes: incremental plastic deformation and cyclic loading-unloading below the yield stress with a focus on the measurement of small strains and corresponding stresses, occurring in the pre-yield regime. The non-linear reversible behaviour was quantitatively analysed, as opposed to the common approximation of an empirical determination of apparent Young's modulus. The recently proposed pre-yield model has been refined and, for the first time, successfully applied to a complex microstructure such as stainless steel. The quantification of dislocation structure parameters is shown to be an efficient alternative to the conventional experimental methods of quantifying dislocation structure. Further, a unique representation and quantification of the unloading and hysteresis behaviour provides more insight into the material behaviour. Lastly, the little studied microplasticity occurring below the yield stress upon cyclic loading-unloading was determined. Importantly, the physical basis of the model will allow quantification of plastic deformations in the pre-yield region, large enough to be significant in industrial processes.

Bainite to austenite reversal is one of the grain refinement techniques employed in carburized steels. However, chemical segregation influences the homogeneity of the bainitic structure, which is seminal to exploit the advantages associated with austenite reversal. It is therefore important to understand the influence of chemical segregation on bainite formation, which is investigated in this work. Characterizations were performed on the microstructures obtained from the case and core regions of a carburized steel after 30 h of bainite treatment at 320 °C for two carbon compositions: 0.85 wt% C (zcase) and 0.16 wt% C (zcore). The microstructure of zcase is shown to contain bands with bainite in alloy-lean regions and martensite/austenite in alloy-rich regions. For zcore, although the chemical bands are not composed of different phases, the alloy-rich regions have a fraction of martensite-austenite (MA) islands that is twice the fraction in alloy-lean regions. Despite this difference, the austenite phase fractions in the chemical bands of zcore are low and almost similar, indicating that the MA islands are mostly martensite. From experimental results and thermodynamic and kinetic simulations, it is elucidated that a different rate of phase transformation in the chemical bands is the cause for the observed microstructural inhomogeneities.

Microscopic stress and strain partitioning control the mechanical and damage behavior of multiphase steels. Using a combined numerical and experimental approach, local strain distributions and deformation localization are characterized in a carbide free bainitic steel produced by continuous cooling. The microstructure of the steel consists of bainite (aggregate of bainitic ferrite and thin film retained austenite), martensite and blocky retained austenite.Numerical simulations were done using a von Mises J2 plasticity flow rule and also a phenomenological crystal plasticity material model. The representative volume element (RVE) was created using a realistic 2D geometry captured through Electron Backscatter Diffraction (EBSD). These simulations describe the strain distribution and deformation localization in this steel. To validate the simulation results, local strain maps were obtained experimentally via in-situ tensile testing using micro digital image correlation (µDIC) in scanning electron microscopy (SEM). The information gained from numerical and experimental data gave valuable insight regarding the microstructural features responsible for strain partitioning and damage initiation in this carbide free bainitic steel. The results of the modelling show that martensite, martensite/bainitic ferrite interfaces, interface orientation with respect to tensile direction, bainitic ferrite size and phase composition influence the strain partitioning in this carbide free bainitic steel.

Quenching & Partitioning (Q&P) steels owe their good strength-ductility combinations to the martensite/austenite (α’/γ) mechanical interactions and to the formation of mechanically-induced martensite (α′mech) through the transformation-induced plasticity (TRIP) effect. An essential role is played by carbon, whose distribution among the phases can be modified through the Q&P route. This study presents a methodology to systematically and quantitatively examine the influence of the α’/γ mechanical interactions on the overall work hardening of the steel with respect to the role of carbon in the martensite. The methodology rests on the generation of a 3D micro-mechanical model that allows to derive, by crystal plasticity simulations, the overall response of a mechanically-stable α’/γ virtual microstructure. In combination with theoretical knowledge on hardening, the comparison between the experimental and simulated mechanical responses enables the quantification of the influence of the martensite carbon content and distribution on the overall TRIP strengthening contribution of the steel. The approach is applied to two low carbon Q&P-processed α’/γ microstructures of similar initial volume fractions of austenite and α′mech formation kinetics with strain, but one containing a Nb-microaddition and displaying improved strength-ductility values. It is shown that the martensite strength and work hardening ability might additionally enhance or partially counteract the strengthening contribution from the austenite-to-α′mech transformation during uniaxial loading. The results of this study highlight that the processing-dependent properties of the carbon-depleted martensite should be considered in the optimization of Q&P processed steels.

This study proposes a new approach to determine phenomenological or physical relations between microstructure features and the mechanical behavior of metals bridging advanced statistics and materials science in a study of the effect of hard precipitates on the hardening of metal alloys. Synthetic microstructures were created using multi-level Voronoi diagrams in order to control microstructure variability and then were used as samples for virtual tensile tests in a full-field crystal plasticity solver. A data-driven model based on Functional Principal Component Analysis (FPCA) was confronted with the classical Voce law for the description of uniaxial tensile curves of synthetic AISI 420 steel microstructures consisting of a ferritic matrix and increasing volume fractions of M23C6 carbides. The parameters of the two models were interpreted in terms of carbide volume fractions and texture using linear mixed-effects models.