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The quest to reduce global plastic consumption has led to the emergence of biodegradable fiber-based composites as a promising sustainable replacement to conventional plastics in the food packaging industry. As the packaging sector is shifting more towards fiber-centric materials, thermoforming techniques for the 3D forming of the fiber-based materials, especially using complex mold designs, should be thoroughly researched to replace the conventional plastics in the industry. Finite element analysis of the deformation behavior of the paperboard during the thermoforming process and the factors that trigger the fracture of the composite layers were studied in the present work. The results show that 90° fiber orientation, 0.3 mm sheet thicknesses, and specific mold geometries can result in better forming results, thereby maximizing the potential of fiberbased materials in thermoforming. [ABSTRACT FROM AUTHOR]

The effect of ageing process at 1073.15 K on the athermal phase transformation in different nanograins (4.5, 6 and 9 nm) of Nickel–Titanium shape memory alloy is studied using molecular dynamics simulations. The martensitic transformation start temperature and transformed martensite volume decrease with decreasing grain size. The two-stage phase transformation with intermediate phase formation is observed only in the smallest grain (4.5 nm) where a single martensite variant is formed. On the contrary, larger grains show a self-accommodated twinned martensite variants with one-stage transformation from austenite to martensite. The ageing process hardly influences the morphology of the martensite phase, however, it rises the martensite start temperature and reduces the austenite start temperature. The nano grain size models demonstrate the constrained transformation due to the transformation barrier and the accumulation of internal stress, while the ageing process shows the tendency for stress relaxation. [ABSTRACT FROM AUTHOR]

• Elastic properties of Marval X12 and FeCrNiC steels calculated from DFT. • The main effect of C on elastic constants is due to symmetry change. • 3D phase field model predicts a change from lath to mixed martensite morphology. The effect of the carbon concentration on the elastic properties and martensitic microstructure of Marval X12 steel is studied using first principles calculations and phase-field simulations. The density functional theory (DFT) results predict almost no changes of the elastic moduli with an increase of C content. However, there is a sizeable change of the elastic constants due to cubic to tetragonal martensitic transformation. The elastic constants are used as input data for the 3D elastoplastic phase-field model to study the martensitic microstructure evolution in Marval X12 steel. The results, showing that lath martensite is formed in this steel, are in agreement with experiments. With increasing carbon concentration, we observe formation of mixed morphology predominantly composed of martensite laths and some martensite plates. Our results also suggest that different combinations of martensite variants are formed with increasing carbon content. [ABSTRACT FROM AUTHOR]

Graphical abstract Simulated microstructures showing different martensite packets in grains of size (a) 1 (b) 3 (c) 5 and (d) 10 μm. Highlights • Phase-field modeling of the effect of austenite grain size on martensite formation in steels. • Multi- and uni-directional martensite growth in coarse and fine grains, respectively. • Number of packets and martensite block width increase with increasing grain size. • Martensite nucleation is difficult in fine grains compared to coarse grains. • Once martensite is nucleated, fine grains facilitate growth of martensite. Abstract A 2D elastoplastic phase-field model is developed to study the effect of prior austenite grain size on martensitic microstructure evolution in stainless steel. The effects of strain hardening and strengthening by grain size reduction (Hall-Petch effect) have been included in the model. The results show that martensite units form in different packets oriented in different crystallographic directions in simulated coarse grains, whereas uni-directional martensitic growth is observed in simulated fine grains. The number of packets and martensite block width increase with increasing grain size. With a decreasing grain size the martensitic transformation start temperature decreases, indicating strengthening of austenite. Once the transformation is initiated, at a given time, simulated fine grains give rise to higher volume fraction of martensite compared to simulated coarse grains. The von Mises equivalent stress and plastic strain are large in simulated fine grains compared to those in simulated coarse grains. The simulation results are in good agreement with experimental results. [ABSTRACT FROM AUTHOR]

A 3D elastoplastic phase-field model is used to study the effect of thermal cycling on martensitic transformation as well as on mechanical strengthening of both austenite and martensite in stainless steel. The results show that with an increasing number of thermal cycles, martensite becomes more stable. Increase in strain, plastic strain and strain hardening lead to strengthening of austenite. [ABSTRACT FROM AUTHOR]

A three dimensional (3D) elastoplastic phase-field model is developed for modeling the hydrostatic pressure-induced alpha – omega phase transformation and the reverse phase transformation, i.e. omega – alpha, in zirconium (Zr). Plastic deformation and strain hardening of the material are also considered in the model. The microstructure evolution during both phase transformations is studied. The transformation start pressures at different temperatures are predicted and are plotted as a phase diagram. The effect of phase transformations on the mechanical properties of the material is also studied. The input data corresponding to pure Zr are acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that three different omega variants form as laths. On release of pressure, reverse phase transformation initiates at lath boundaries. We observe that both phase transformations are martensitic in nature and also occur at the same pressure, i.e. little hysteresis. The transformation start pressures and the kinetics of the transformation predicted by our model are in good agreement with experimental results. [ABSTRACT FROM AUTHOR]

A three-dimensional elastoplastic phase-field model is developed, using the finite element method (FEM), for modeling the athermal beta to omega phase transformation in Zr–Nb alloys by including plastic deformation and strain hardening of the material. The microstructure evolution during athermal transformation as well as under different stress states, e.g. uni-axial tensile and compressive, bi-axial tensile and compressive, shear and tri-axial loadings, is studied. The effects of plasticity, stress states and the stress loading direction on the microstructure evolution as well as on the mechanical properties are studied. The input data corresponding to a Zr – 8 at% Nb alloy are acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that the four different omega variants grow as ellipsoidal shaped particles. Our results show that due to stress relaxation, the athermal phase transformation occurs slightly more readily in the presence of plasticity compared to that in its absence. The evolution of omega phase is different under different stress states, which leads to the differences in the mechanical properties of the material. The variant selection mechanism, i.e. formation of different variants under different stress loading directions, is also nicely captured by our model. [ABSTRACT FROM AUTHOR]

Abstract: We present a 3D elastoplastic phase-field model to study the martensite formation in stainless steels under transient loading. Linear isotropic strain hardening is considered. Our results show that various combinations of martensite variants, which minimize the mechanical energy and maximize the net available driving force, are favored under different transient loading directions. The mechanical properties of steels under transient loading depend on the direction of loading. The areas where the load is applied, i.e. the grain boundaries, become favorable martensite nucleation sites. [Copyright &y& Elsevier]

Abstract: We use a 3D elastoplastic phase-field model to study the simultaneous occurrence of martensitic transformation as well as the reversion of martensite in steels under uni-axial tension. Our results show that although martensite nucleates and grows as a single lath (variant), it reverts and splits into two independent martensite laths, due to “unfavorable” local stresses. [Copyright &y& Elsevier]

Abstract: A three-dimensional elastoplastic phase-field model is developed to study the microstructure evolution during strain-induced martensitic transformation in stainless steels under different stress states. The model also incorporates linear isotropic strain hardening. The input simulation data is acquired from different sources, such as CALPHAD, ab initio calculations and experimental measurements. The results indicate that certain stress states, namely uniaxial tensile, biaxial compressive and shear strain loadings, lead to single variant formation in the entire grain, whereas others, such as uniaxial compressive, biaxial tensile and triaxial strain loadings, lead to multivariant microstructure formation. The effects of stress states, strain rate as well as temperature on the mechanical behavior of steels are also studied. The material exhibits different yield stresses and hardening behavior under different stress states. The equivalent stress is higher at low strain rate, whereas a higher elongation is obtained at high strain rate. The deformation temperature mainly affects the hardening behavior of the material as well as the transformation, i.e. martensite volume fraction decreases with increasing temperature. Some of the typical characteristics of strain-induced martensite, such as the formation of thin elongated martensite laths, shear band formation and nucleation of martensite in highly plasticized areas, as well as at shear band intersections, are also observed. [Copyright &y& Elsevier]

Abstract: A 3-D elastoplastic phase-field model is developed for modeling, using the finite-element method, the stress-assisted martensitic transformation by considering plastic deformation as well as the anisotropic elastic properties of steels. Phase-field simulations in 3-D are performed by considering different loading conditions on a single crystal of austenite in order to observe the microstructure evolution. The thermodynamic parameters corresponding to an Fe–0.3% C steel as well as the physical parameters corresponding to commercial steels, acquired from experimental results, are used as input data for the simulations. The simulation results clearly show the well-known Magee effect and the Greenwood–Johnson effect. The results also show that even though the applied stresses are below the yield limit of the material, plastic deformation initiates due to the martensitic transformation, i.e. the well-known transformation-induced plasticity (TRIP) phenomenon. It is concluded that the loading conditions, TRIP as well as autocatalysis play a major role in the stress-assisted martensitic microstructure evolution. [Copyright &y& Elsevier]

Abstract: In the present work a multi-length scale model is developed to study both the athermal and stress-assisted martensitic transformations in a single crystal of 301 type stainless steel. The microstructure evolution is simulated using elastoplastic phase-field simulations in three dimensions. The input data for the simulations is acquired from a combination of computational techniques and experimental works. The driving force for the transformation is calculated by using the CALPHAD technique and the elastic constants of the body-centered cubic phase are calculated by using ab initio method. The other input data is acquired from experimental works. The simulated microstructures resemble a lath-type martensitic microstructure, which is in good agreement with the experimental results obtained for a stainless steel of similar composition. The martensite habit plane predicted by the model is in accordance with experimental results. The Magee effect, i.e. formation of favorable martensite variants depending on the loading conditions, is observed in the simulations. The results also indicate that anisotropic loading conditions give rise to a significant anisotropy in the martensitic microstructure. [Copyright &y& Elsevier]

Abstract: The Phase Field Microelasticity model proposed by Khachaturyan is used to perform 3D simulation of Martensitic Transformation in polycrystalline materials using finite element method. The effect of plastic accommodation is investigated by using a time dependent equation for evolution of plastic deformation. In this study, elasto-plastic phase field simulations are performed in 2D and 3D for different boundary conditions to simulate martensitic transformation in polycrystalline Fe-0.3%C alloy. The simulation results depict that the introduction of plastic accommodation reduces the stress intensity in the parent phase and hence causes an increase in volume fraction of the martensite. Simulation results also show that autocatalistic transformation initiates at the grain boundaries and grow into the parent phase. It has been concluded that stress distribution and the evolution of microstructure can be predicted with the current model in a polycrystal. [Copyright &y& Elsevier]

High-speed electric motors, e.g., axially laminated anisotropic synchronous reluctance motors (ALA-SynRM), use a solid rotor manufactured by joining alternating layers of magnetic and non-magnetic metallic sheets. The strength of the dissimilar metallic joints is critical for the rotor's ability to withstand the operating conditions of the high-speed electrical machine. In this work, various dissimilar metallic joint configurations that can be used in high-speed ALA-SynRM rotors are studied by analyzing the shear strength, microstructure, hardness, and composition of the joints. Metallic joints of structural steels and Inconel® alloys fabricated by vacuum brazing and hot isostatic pressing (HIP) are studied. Finite element analysis (FEA) was performed to calculate the maximum shear stress of the joints that were subjected to various high speed operating conditions. The shear strength of the test specimens was measured and compared with FEA results. The microstructure and chemical composition of the joints were studied by using optical microscopy, scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) on SEM. The results show that the hot isostatic pressed S1100MC-IN718 joint achieved the highest ultimate shear strength (233.3 MPa) followed by vacuum brazed S355MC-IN600 joint (230.1 MPa) and HIP S355-IN718 (203.5 MPa), thereby showing that vacuum brazing and HIP can be viable manufacturing methods to fabricate a high-speed ALA-SynRM rotor. [ABSTRACT FROM AUTHOR]

Abstract: A 3D elastoplastic phase-field model is employed to study various driving forces associated with martensitic transformations, plastic deformation behavior as well as the habit plane concept. Usage of thermodynamic parameters corresponding to Fe–0.3%C alloy in conjunction with anisotropic physical parameters of steels as the simulation parameters have yielded the results in reasonable agreement with experimental observations. From the simulation results, it is concluded that there exist three critical driving forces that control the transformation and also that the plastic deformation behavior of the material greatly affects the transformation. The model predicts the initial habit plane of the first infinitesimal unit of martensite as (−111). The model also predicts that, as the transformation progresses, the above mentioned martensite domain rotates and finally orients along the new habit plane of (−211). [Copyright &y& Elsevier]

Abstract: In the present work a 3-D elastoplastic phase-field (PF) model is developed, based on the PF microelasticity theory proposed by A.G. Khachaturyan and by including plastic deformation as well as anisotropic elastic properties, for modeling the martensitic transformation (MT) by using the finite-element method. PF simulations in 3D are performed by considering different cases of MT occurring in an elastic material, with and without dilatation, and in an elastic perfectly plastic material with dilatation having isotropic as well as anisotropic elastic properties. As input data for the simulations the thermodynamic parameters corresponding to an Fe–0.3%C alloy as well as the physical parameters corresponding to steels acquired from experimental results are considered. The simulation results clearly show autocatalysis and morphological mirror image formation, which are some of the typical characteristics of a martensitic microstructure. The results indicate that elastic strain energy, anisotropic elastic properties, plasticity and the external clamping conditions affect MT as well as the microstructure. [Copyright &y& Elsevier]

[Display omitted] A 3D elastoplastic phase-field model is used to study the effect of isochronal heating on martensitic transformation in stainless steel quenched to cryogenic temperature. The results show that the slower the heating, the larger is the martensite volume fraction developed on heating. The simulated microstructures show that the transformation is driven by autocatalysis during the early stages and by coarsening of existing martensite units during later stages of the transformation. The internal stresses are mainly relaxed by autocatalysis during the initial stages of the transformation, whereas they are relaxed by plastic deformation during the later stages of the transformation. The temperature for attaining a certain martensite fraction increases with increasing heating rate, which is consistent with a thermally activated transformation. Kissinger-like analysis of the simulated transformation curves provides an activation energy of 11.9 kJ/mol. [ABSTRACT FROM AUTHOR]

Our Compton profile measurements of Ti and TiH2 using readily available hard X-ray radiation at 27.5 keV, detected by both a Hitachi Vortex silicon-drift detector and a high-resolution superconducting transition-edge sensor array, are found to be in excellent accord with state-of-the-art density functional theory based calculations. The spherically averaged difference between the Compton profiles of TiH2 and Ti is well described by an inverted parabola, supporting an itinerant behavior of the electron gas screening the protons in the Ti matrix. Our experimental approach, validated by two different detectors, extends the applicability of Compton scattering technique to the readily accessible hard x-ray regime (below 30 keV). Our study suggests possibilities for experiments at low-flux bending magnet synchrotron beamlines and paves the way for the development of tabletop Compton experiments with x-ray tubes. [ABSTRACT FROM AUTHOR]

Joining of dissimilar metallic materials such as Inconel alloys and steel by vacuum brazing with copper (Cu) filler metal is highly desirable in a wide range of applications, for example, in construction of rotors for high-speed electrical motors. However, experiments have shown poor wettability of Cu on IN718 during vacuum brazing. In this work, molecular dynamics (MD) simulations are performed to study nanoscale interfacial phenomena that occur during brazing of IN600 and IN718 with steel using Cu. Hybrid potentials data is verified using density function theory (DFT) based energy calculation and melting point test models. The results show that IN600 coheres well with liquid Cu, whereas Niobium containing IN718 exhibits inhibited diffusion of atoms from the Inconel alloy into the liquid Cu. Additionally, the simulations show that liquid Cu atoms diffuse well into the precipitate (γ ′ ′ phase) in IN718 but barely diffuse into the parent γ phase. [Display omitted] • Molecular dynamics simulations of Copper's wettability on Inconel 718. • Niobium in Inconel restricts diffusion of alloying elements from the bulk. • Precipitates in Inconel impede spreading of copper on the interface. [ABSTRACT FROM AUTHOR]