Carbide nano-precipitates are commonly used to improve mechanical properties of steel. It has been experimentally observed that TiC, NbC, and VC carbide precipitates initially form as ‘plate-like’ particles oriented in the {1 0 0} planes of the ferrite lattice. These platelets share similarities with Guinier-Preston zones in Al-Cu alloys. The clustering of group IV and V transition metal atoms (M = Ti, Zr, Hf, V, Nb, Ta) in ferrite is studied using density functional theory. It is deduced that the transition metal carbides all form in a similar way. Furthermore, the transition from an initial M–C cluster to a NaCl-structured platelet to a NaCl-structured precipitate is examined through atomistic simulations using Modified Embedded Atom Method potentials. A route is established along which transition metal carbides form and transform into precipitates that possess the Baker-Nutting orientation relation with the ferrite matrix.

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In an industrial context, selecting an appropriate crystal plasticity (CP) model that balances efficiency and accuracy when modelling deformation texture (DT) is crucial. This study compared DTs in IF-steel after undergoing cold rolling reductions using different CP models for two input texture scenarios. Three mean-field (MFCP) models were utilised in their most basic configurations, without considering grain fragmentation or strain hardening, in addition to a dislocation-density-based full-field (FFCP) model. The study quantitatively compared the results from the MFCP models with those from the FFCP models. Furthermore, all CP model results were compared with experimental textures obtained from electron back-scatter diffraction (EBSD) experiments. The findings revealed that certain MFCP models could predict deformation textures as accurately as the FFCP models. Notably, one of the MFCP models exhibited a superior match with experimental textures for cold rolling reductions at 60%. Upon closer examination of specific crystallographic components, it was observed that MFCP models tended to predict a stronger {111}〈211〉 component, while the full-field model favours the {111}〈011〉 component. It is crucial to emphasise the importance of quantifying the texture within individual grains when assessing the macro-level deformation texture in rolling simulations.

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In this study possible routes from dissolved M and C atoms to a M-C (M = Ti, Nb) cluster are studied. Using atomistic modelling to perform relaxation simulations and molecular dynamics (MD) simulations for the Fe-M-C ternary system, the formation of clusters is studied for M. Additionally the stability of M-C clusters is assessed. The clustering of M and C atoms as observed in experiments is also found in simulations. The initial clusters found in this work have a (Fe,M)C composition with a large Fe fraction. Moreover, structurally relaxed clusters reveal that there are growth pathways with a monotone decrease in Gibbs energy, suggesting that the highest energy barrier in the formation of M-C clusters is the diffusion barrier for the atoms forming the cluster. The development of M-C clusters as found in this study suggests a formation mechanism for nano-precipitation of carbides consisting of several steps; first a C cluster forms, then M atoms attach to the C cluster forming a (Fe,M)C cluster, and in the final step the (Fe,M)C cluster transforms to a NaCl-structured carbide.

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Predicting microstructure and (micro-)texture evolution during thermo-mechanical processing requires the combined simulation of plastic deformation and recrystallization. Here, a simulation approach based on the coupling of a full-field dislocation density based crystal plasticity model and a cellular automaton model is presented. A regridding/remeshing procedure is used to transfer data between the deformed mesh of the large-strain crystal plasticity model and the regular grid of the cellular automaton. Moreover, a physics based nucleation criterion has been developed based on dislocation density difference and changes in orientation due to deformation. The developed framework is used to study meta-dynamic recrystallization during double-hit compression tests and multi-stand rolling in high-resolution representative volume elements. These simulations reveal a good agreement with experimental results in terms of texture evolution, mechanical behaviour and growth kinetics, while enabling insights regarding the effect of nucleation on kinetics and crystallographic texture evolution.

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A reference-free modified embedded atom method (RF-MEAM) potential for iron has been constructed. The new potential is made to predict both bcc and fcc (α-Fe and γ-Fe) lattice properties, with a special interest in modelling in the 800-1300 K temperature range. This is the range in which transformations and key processes in steel occur. RF-MEAM potentials can be used directly in commonly used molecular dynamics simulation software (e.g. LAMMPS). The new potential is compared to several other (M)EAM potentials which are commonly used. It is demonstrated that the new potential combines good characteristics for point defect energies with free surface and stacking fault energies. Also the Nishiyama-Wassermann and Kurdjumov-Sachs orientation relation ratios and interface energies are reproduced, allowing for simulations of α-Fe and γ-Fe interphases.

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The volume increase and shape change during austenite to martensite transformation in dual-phase (DP) steels are largely accommodated in the microstructure by the deformation of the surrounding ferrite matrix. Accurate estimation of transformation-induced deformation of ferrite via experiments and modeling is essential for predicting the subsequent mechanical behavior of DP steels. This study aims to illustrate the disadvantages of simplifying the anisotropic transformation deformation of martensite to isotropic dilatation for modeling the transformation-induced deformation of ferrite. A novel methodology is developed comprising sequential experimental and numerical research on DP steels to quantify transformation-induced strains in ferrite. This methodology combines the results of prior austenite grain reconstruction, phenomenological theory of martensite crystallography and electron backscatter diffraction (EBSD) orientation data to estimate variant-specific transformation deformation. Subsequently, by comparison of full-field micromechanical calculation results on a virtual DP steel microstructure with experimental EBSD kernel average misorientation and geometrically necessary dislocation measurement results it is shown that neglecting the shear deformation associated with the martensitic transformation leads to significant underestimation in the prediction of transformation-induced strains in ferrite.

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A new approximation to the equations describing Classical Nucleation and Growth Theories, is proposed providing quick, and intuitive insight. It gives a prediction of the mean precipitate radius and number density development under quasi-isothermal conditions. Current “mean-radius”, and “multi-class” approaches to modelling classical nucleation and growth theory for precipitation, require considerable computation times. An analytical approximation is proposed to solve the equations, and its results are compared to numerical simulations for quasi-isothermal precipitation. From the approximation a start and end time for the nucleation stage is predicted, as well as a time at which growth occurs and when the coarsening stage starts. Ultimately, these times, outline the numerical solution to the precipitation trajectory, providing key insight before performing numerical simulations. This insight can be used to more efficiently simulate precipitate development, as time scales at which the various stages in precipitate development occur can be predicted for individual precipitates. When these time scales are known a numerical simulation can be used for a specific goal, for instance to only simulate nucleation and growth, thus saving computational time. Moreover, for a first indication of the precipitate development in a composition under a particular heat treatment a numerical simulation is no longer necessary. This is also useful for process control as consequences of changes in treatment can be assessed on-line. Using these approximate analytical results an estimate can be made for the matrix concentration of precipitate forming elements. Additionally some dimensionless parameters are established to provide intuitive details to the precipitation trajectory.@en

During the production of DP steels, the volume expansion and shape change accompanying the austenite to martensite transformation is accommodated by the deformation of surrounding ferrite grains. The extent of the deformation in ferrite grains ultimately affects the mechanical properties of DP steels. Using electron backscatter diffraction measurements, this study identifies the characteristics of martensite which govern the extent of transformation induced deformation of ferrite grains. It was found that small austenite grains tend to transform into martensitic variants having a close-packed plane parallel relationship with adjacent ferrite grains, thus achieving relatively easy slip transmission and resulting in a long-range deformation of ferrite grains. Ferrite grains can also exhibit a short-range deformation limited to the vicinity of the ferrite/martensite interface, which is primarily governed by martensite carbon content.@en

A cellular automaton algorithm for curvature-driven coarsening is applied to a cold-rolled interstitial-free steel's microstructure - obtained through electron backscatter diffraction (EBSD). Recrystallization nucleation occurs naturally during the simulation, due to the highly heterogeneous and hence competitive growth among pre-existing (sub) grains. The spatial inhomogeneity of the subgrain growth that takes place derives from the large local variations of subgrain sizes and misorientations that comprise the prior deformed state. The results show that capillary-driven selective growth takes place to the extent that the prior elongated and deformed grains are replaced by equiaxed grains with no interior small-angle boundaries. Additionally, during the simulation certain texture components intensify and others vanish, which indicates that preferential growth occurs in a fashion that relates to the crystal orientations’ topology. The study of the early stages of recrystallization (i.e. nucleation) shows that the pre-existing subgrains that eventually recrystallize, exhibit certain topological characteristics at the prior deformed state. Successful nucleation occurs mostly for pre-existing matrix subgrains abutting shear bands or narrow deformation bands and particularly at regions where the latter intersect.

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Intricate knowledge of dislocation networks in metals has proven paramount in understanding the constitutive behaviour of these materials but current experimental methods yield limited information on the characteristics of these networks. Recently, the isotropic anelastic response of metals has been used to investigate complex dislocation networks through the well-known phenomenon that the observed elastic constants are influenced by dislocations. Considering the dependence of the behaviour of a Frank-Read (FR) source on its initial dislocation character and using discerning characteristics of dislocations, i.e. Burgers vector, line sense and slip system, the present paper takes dislocation character, crystal structure and dislocation network geometry into account and obtains the anisotropic mechanical response for a generic Poisson's ratio. In this work, the tensile test tangent moduli and yield points are presented for spatially uniform and nonuniform dislocation distributions across slip systems. First, the reversible shear strain of the FR source is derived as a function of initial dislocation character. The area swept by a mobile and initially straight dislocation segment pinned at both ends is given as an explicit function of the line stress. Secondly, the anisotropic anelastic strain contribution of FR sources to the total pre- and at-yield strain in single crystallites is calculated. For a given normal stress and superposition of the principal infinitesimal linear elastic lattice strain and anelastic dislocation strain, the tangent moduli are presented. The moduli and the inception of plastic flow have a notable dependence on initial dislocation character, spatial dislocation distribution and loading direction.

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The mechanical properties of ferrite-martensite dual phase (DP) steels are influenced by the internal stresses induced during austenite to martensite transformation. The volumetric expansion during this transformation causes plastic deformation of surrounding ferrite grains and creates regions with higher density of geometrically necessary dislocations (GNDs) near ferrite/martensite interfaces. These highly stressed regions can be modelled using the ‘core and mantle’ approach as a thin layer of hardened ferrite present at ferrite/martensite interfaces. The interface layer properties, i.e., its strength and thickness, depend upon surrounding local microstructural features. In the present work, this layer is modelled using cellular automata (CA) based microstructural evolution simulations, which make it possible to track variations in local microstructural features and assign layer properties accordingly. This new approach enables the computational study of the effect of transformation induced stresses on mechanical behaviour of different, fully controlled DP steel microstructures obtained through CA simulations.@en