Search Results (180)

Molecular dynamics (MD) can dynamically reveal the structural evolution and mechanical response of Zirconium (Zr) at the atomic scale under complex service conditions such as high temperature, stress, and irradiation. However, traditional empirical potentials are limited by their fixed function forms and parameters, making it difficult to accurately describe the multi-body interactions of Zr under conditions such as multi-phase structures and strong nonlinear deformation, thereby limiting the accuracy and generalization ability of simulation results. This paper combines high-throughput first-principles calculations (DFT) with the machine learning method to develop the Deep Potential (DP) for Zr. The developed DP of Zr was verified by performing molecular dynamic simulations on lattice constants, surface energies, grain boundary energies, melting point, elastic constants, and tensile responses. The results show that the DP model achieves high consistency with DFT in predicting multiple key physical properties, such as lattice constants and melting point. Also, it can accurately capture atomic migration, local structural evolution, and crystal structural transformations of Zr under thermal excitation. In addition, the DP model can accurately capture plastic deformation and stress softening behavior in Zr under large strains, reproducing the characteristics of yielding and structural rearrangement during tensile loading, as well as the stress-induced phase transition of Zr from HCP to FCC, demonstrating its strong physical fidelity and numerical stability. Full article

Improving the isotropic magnetic properties of FeSi electrical steels has traditionally focused on enhancing their crystallographic texture and microstructural morphology. Strengthening the cube texture within a ferritic matrix of optimal grain size is known to reduce core losses and increase magnetic induction. However, conventional cold rolling followed by annealing remains insufficient to optimise the magnetic performance of thin FeSi strips fully. This study explores an alternative approach based on grain boundary migration driven by temperature gradients combined with deformation gradients, either across the sheet thickness or between neighbouring grains, in thin, weakly deformed non-oriented (NO) electrical steel sheets. The concept relies on deformation-induced grain growth supported by rapid heat transport to promote the preferential formation of coarse grains with favourable orientations. Experimental material consisted of vacuum-degassed FeSi steel with low silicon content. Controlled deformation was introduced by temper rolling at room temperature with 2–40% thickness reductions, followed by rapid recrystallisation annealing at 950 °C. Microstructure, texture, and residual strain distributions were analysed using inverse pole figure (IPF) maps, kernel average misorientation (KAM) maps, and orientation distribution function (ODF) sections derived from electron backscattered diffraction (EBSD) data. This combined thermomechanical treatment produced coarse-grained microstructures with an enhanced cube texture component, reducing coercivity from 162 A/m to 65 A/m. These results demonstrate that temper rolling combined with dynamic annealing can surpass the limitations of conventional processing routes for NO FeSi steels. Full article

Voids have a crucial effect on the fatigue performance of materials. The general viewpoint is that voids, as possible sources of cracks, are harmful to the fatigue performance of materials. However, this study finds that microvoids enhance the low-cycle fatigue resistance of TiAl alloys, both in single crystal and polycrystal, using molecular dynamics simulations. Due to the difference between the simulation and test, the selected strain value is larger. It is found that during cyclic loading, Shockley partial dislocations preferentially nucleate around the microvoid in the single crystal, with stacking fault tetrahedra forming progressively to obstruct dislocation motion. The polycrystal model exhibits the synergistic effect of the microvoid–grain boundary, and the fatigue resistance is substantially enhanced through the combined mechanisms of Lomer–Cottrell lock formation, twin boundary migration, and phase transformation. In addition, simulation models with microvoids exhibit lower plastic strain energy density and enhance fatigue life compared to microvoid-free counterparts. The present study provides significant insights into designing γ-TiAl alloys through controlled microvoids to optimize fatigue resistance. Future work should include experimental validation to substantiate these computational findings. Full article

AA1050 aluminum was hydrostatically extruded at room temperature to true strains of 0.9 and 3.2, and at cryogenic temperature to a true strain of 0.9. As a result of the extrusion process, the yield strength (YS) increased by 130–160% to 120–130 MPa, and the ultimate tensile strength (UTS) rose by 64–81% to 125–140 MPa. The hardness reached 46–49 HV. YS and UTS values correspond to mechanical properties typical of the H6 or H8 temper designations, with unusually high elongation at break ranging from 15% to 16.4%. Differences in lattice parameters, crystallite size, and lattice strain between samples deformed under various conditions—as well as those annealed after deformation—were within the margin of measurement uncertainty. This indicated that differences in defect density between the samples were relatively small, due to dynamic recovery occurring during extrusion. However, positron annihilation spectroscopy demonstrated that the cryo-cooled material extruded at a true strain of 0.9, as well as the one extruded at RT at a true strain of 3.2, exhibited significantly higher mean lattice defect concentrations compared to the sample extruded at RT at a true strain of 0.9. The predominant defects detected were vacancies associated with dislocations. The extrusion parameters also significantly affected the crystallographic texture. In particular, they altered the relative proportions of the <111> and <100> components in the axial texture, with the <100> component becoming dominant in cryogenically extruded samples. This trend was further intensified during recrystallization, which enhanced the <100> component even more. Recrystallization of the deformed materials occurred in the temperature range of 520–570 K. The activation energy for grain boundary migration during recrystallization was estimated to be approximately 1.5 eV. Full article

Metropolitan areas have become the primary spatial form for China’s new-era urbanization. However, these boundaries have traditionally been delineated based on administrative factors, resulting in a notable discrepancy with the actual functional connections. To tackle this challenge, this study aims to devise and implement an innovative ‘PET’ tri-dimensional coupling model, leveraging the principles of integrated urban subsystems to scientifically delineate functional metropolitan boundaries. The proposed method integrates Population flow (P), Economic density (E), and Transportation accessibility (T) on a fine-grained 1 km raster grid. To enhance accuracy, the crucial population flow component is simulated using a gravity model calibrated with real-world Baidu Migration data. Applying this model to 35 potential metropolitan areas, our findings reveal two key points. First, a comparative analysis with five officially approved plans reveals a significant spatial alignment in core functional zones, which corroborates the model’s accuracy. effectiveness. Secondly, these delineations clearly quantify the notable difference between the ‘functional space’ influenced by socioeconomic factors and the ‘administrative space’ delineated by jurisdictional boundaries. In summary, this research presents a replicable methodology for delineating functional metropolitan areas. It offers vital technical support and policy guidance for optimizing regional planning, enhancing inter-city coordination, and promoting China’s national strategy for regional development. Full article

The effect of dislocation pile-ups responsible for the generation or annihilation of dislocations during friction of Ag and Ni was considered. The steady-state friction was accompanied by the formation of twin bundles, intersecting twins, dislocations, adiabatic elongated shear bands, and intense dynamic recrystallization. The mechanisms of microstructural stability and friction instability were analyzed. The theoretical models of dislocation generation and annihilation in nanocrystalline FCC metals in the context of plastic deformation and failure development under friction were proposed. The transition to unstable friction was estimated. The damage of Ag was exhibited in the formation of pores, reducing the contact area and significantly increasing the shear stress. The brittle fracture of Ni represents a catastrophic failure associated with the formation of super-hard nickel oxide. Deformation resistance of the dislocation structures in the mesoscale and macroscale was compared. The coefficient of similitude (K) has been introduced in this work to compare plastic deformation at different scales. The model of the strength–ductility trade-off and microstructural instability is considered. The interaction between the migration of dislocation pile-ups and the driving forces applied to the grain boundaries was estimated. Nanostructure stabilization through the addition of a polycrystalline element (solute) to the crystal interiors in order to reduce the free energy of grain boundary interfaces was investigated. The thermodynamic driving force and kinetic energy barrier involved in strengthening, brittleness, or annealing under plastic deformation and phase formation in alloys and composite materials were examined. Full article

During the annealing, recrystallization processes in ceramics can occur, manifested in the formation of new grains, grain-boundary migration, and grain coarsening. It was expected that recrystallization in mechanically deformed zones, which contain residual stresses and high defect densities, will proceed in a different way compared to the surrounding, relaxed material. Characterizing these spatial variations in defect evolution, phase transformations, and microstructural recovery is essential for predicting performance and avoiding critical structural changes when designing zirconia-based ceramics for high-temperature, load-bearing applications. To study these effects, we used partially stabilized Ce-doped ZrO₂ ceramics, fabricated by solid-state synthesis. Phase composition, structural features, and morphology of these ceramics were studied using Raman spectroscopy, XRD and SEM before and after annealing in the mechanically stressed and relaxed regions. In mechanically deformed regions a more pronounced phase transformation from monoclinic to tetragonal was observed compared to relaxed zones. This result indicates that strain can facilitate tetragonal phase formation in zirconia ceramics when the material is subjected to elevated temperatures. Mechanical stresses should be taken into account when fabricating ceramic components, as they can induce phase transformation during heat treatments and change the properties of ceramics significantly. Full article

This study investigates the use of nanocrystalline Cu (NC-Cu) to suppress interfacial voids in low-temperature Cu-Cu bonding for 3D IC packaging. We quantitatively compared the void characteristics of electrodeposited NC-Cu (grain size ~89.3 nm) and (111)-oriented nanotwinned Cu (NT-Cu, ~621.8 nm) bonded at 200 °C. Plan-view STEM-HAADF analysis revealed that NC-Cu achieved a much lower void area ratio (1.8%) than NT-Cu (4.0%), attributed to its high grain boundary density, which enhances atomic diffusion and grain boundary migration. At 250 °C, typical Ostwald ripening was observed, with fewer but larger voids. However, a rise in total void area fraction suggests a competing mechanism—possibly new void nucleation at grain boundaries triggered by residual defects from the electroplating process. These results highlight the superior void-mitigating capability of NC-Cu under low thermal budgets. Full article

This study systematically investigates the homogenization-induced Laves phase dissolution kinetics and recrystallization mechanisms in laser powder bed fusion (L-PBF) processed IN718 superalloy. The as-built material exhibits a characteristic fine dendritic microstructure with interdendritic Laves phase segregation and high dislocation density, featuring directional sub-grain boundaries aligned with the build direction. Laves phase dissolution demonstrates dual-stage kinetics: initial rapid dissolution (0–15 min) governed by bulk atomic diffusion, followed by interface reaction-controlled deceleration (15–60 min) after 1 h at 1150 °C. Complete dissolution of the Laves phase is achieved after 3.7 h at 1150 °C. Recrystallization initiates preferentially at serrated grain boundaries through boundary bulging mechanisms, driven by localized orientation gradients and stored energy differentials. Grain growth kinetics obey a fourth-power time dependence, confirming Ostwald ripening-controlled boundary migration via grain boundary diffusion. Such a study is expected to be helpful in understanding the microstructural development of L-PBF-built IN718 under heat treatments. Full article

The effects of trace Ce on the microstructure and texture of non-oriented silicon steel during recrystallization and grain growth were examined using X-ray diffraction and electron backscatter diffraction. Additionally, this study focused on investigating the mechanisms by which trace Ce influences the evolution of the {114} <481> and γ-fiber textures. During the recrystallization process, as the recrystallization fraction of annealed sheets increased, the intensity of α-fiber texture decreased, while the intensities of α*-fiber and γ-fiber textures increased. The {111} <112> grains preferentially nucleated in the deformed γ-grains and their grain-boundary regions and tended to form a colony structure with a large amount of nucleation. In addition, the {100} <012> and {114} <481> grains mainly nucleated near the deformed α-grains, which were evenly distributed but found in relatively small quantities. The hindering effect of trace Ce on dislocation motion in cold-rolled sheets results in a 2–7% lower recrystallization ratio for the annealed sheets, compared to conventional annealed sheets. Trace Ce suppresses the nucleation and growth of γ-grains while creating opportunities for α*-grain nucleation. During grain growth, trace Ce reduces γ-grain-boundary migration rate in annealed sheets, providing growth space for {114} <418> grains. Consequently, the content of the corresponding {114} <481> texture increased by 6.4%, while the γ-fiber texture content decreased by 3.6%. Full article

Understanding strain behavior near grain boundaries is critical for controlling structural distortions and oxygen vacancy migration in perovskite oxides. However, conventional techniques often lack the spatial resolution needed to analyze phase and domain evolution at the nanoscale. In this paper, polarization-dependent second-harmonic generation (SHG) imaging is employed as a tool to probe local symmetry breaking and complex domain structures in the vicinity of a low-angle grain boundary of SrTiO₃ (STO) bicrystals. We show that the anisotropic strain introduced by a tilted grain boundary produces strong local distortions, leading to the coexistence of tetragonal and rhombohedral domains. By analyzing SHG intensity and variations in the second-order nonlinear optical susceptibility, we map the distribution of strain fields and domain configurations near the boundary. In pristine samples, the grain boundary acts as a localized source of strain accumulation and symmetry breaking, while in samples subjected to intentional electrical stressing, the SHG response becomes broader and more uniform, suggesting strain relaxation. This work highlights SHG imaging as a powerful technique for visualizing grain-boundary-driven structural changes, with broad implications for the design of strain-engineered functional oxide devices. Full article

The martensitic transformation mechanism in the heat-affected zone of DP1180 steel plays a decisive role in the strength of welded joints. In this work, the nucleation and growth kinetics of martensite laths in the coarse grain heat-affected zone (CGHAZ) are analyzed by a high-temperature laser scanning confocal microscope (LSCM). The grain distribution and stress distribution of the samples after in situ observation are analyzed by electron backscatter diffraction (EBSD). The results reveal that austenite grain growth is realized by continuous grain boundary annexation and grain boundary migration of small grains by large grains during the heating process. Seven growth modes of CGHAZ martensitic laths under laser welding conditions are proposed. Additionally, the end growth of martensitic laths is mostly attributed to the collision with grain boundaries or other laths to form a complex interlocking structure. The results of this study could provide important data support for the development of dual-phase steel materials and improvement of welding quality. Full article

First-principles calculations were employed to study the solution and diffusion properties of hydrogen (H) at the Si-rich and C-rich $\Sigma$3(111)[1$\overline{1}$0] ($\Sigma 3_{Si}$ and $\Sigma 3_C$) and $\Sigma$9(221)[1$\overline{1}$0] ($\Sigma$9) grain boundaries (GBs) in 3C-SiC. We constructed GBs of varying sizes and calculated their formation energies and excess volumes to identify the stability of GBs. The $\Sigma$9 GB is more stable and has a relatively open structure compared with the $\Sigma$3 GB. The solution energies of H at the $\Sigma 3_{Si}$, $\Sigma 3_C$ and $\Sigma$9 GBs are significantly reduced to 1.46, 2.30 and 1.47 eV, respectively. These values are much lower than that in the bulk. The negative segregation energies indicate that H is more likely to reside at the GBs rather than in the bulk. The diffusion energy barrier of H in the $\Sigma 3_C$ GB is as high as 1.27 eV, whereas in the $\Sigma 3_{Si}$ GB and $\Sigma$9 GB, the barriers are as low as 0.42 eV and 0.28 eV, respectively. These results suggest that H migration will be suppressed in the $\Sigma 3_C$ GB but promoted in the $\Sigma 3_{Si}$ and $\Sigma$9 GBs. The differences in H diffusion behavior among these three GBs may be attributed to the relatively more open structures of the $\Sigma 3_{Si}$ and $\Sigma$9 GBs compared with the $\Sigma 3_C$ GB. These results are essential for understanding the diffusion mechanism of H and its retention behavior in SiC. Full article

In this study, the Gd₂Zr₂O₇-based ceramic target was densified via pressureless sintering which follows well with Kingery’s three-stage sintering theory. Sintering temperature is the key factor affecting the densification of targets. In the initial stage, when the sintering temperature is in the range of 1200–1450 °C, the porosity decreases with the density of targets slowly increasing to 64.71%. Grain boundary diffusion controls the densification process. In the middle stage, at 1450–1500 °C, the density ratio of the target rapidly rises to 77.6%. The competition between grain boundary migration rate and pore shrinkage rate leads to the maximum isolated porosity. In the final stage, when the sintering temperature is above 1500 °C, the density ratio of the target significantly increases to 97.28% at the temperature of 1600 °C. Even when the holding time is extended to 7 h at 1500 °C, the density ratio of the target only reaches 85.72%. With the increase in sintering temperature and prolongation of holding time, the fracture toughness of the ceramic targets exhibited a trend of initial increase followed by a decrease. Density ratio and grain size were identified as key factors influencing fracture toughness. When the density ratio reached approximately 80%, the fracture toughness achieved its maximum value of 2.245 MPa·m^0.5. When the sintering temperature exceeds 1450 °C, both the Young’s modulus and hardness of the targets increase rapidly, which significantly enhances their fracture toughness. However, with the increase in sintering temperature or holding time, the grain grows rapidly. This excessive grain growth reduces grain boundary. Full article

Grain boundaries play a vital role in determining the mechanical and physical properties of metallic materials. Heat treatment (HT) is widely employed to modify the content and distribution of grain boundaries. However, achieving precise control by HT remains challenging due to the scale mismatch between heat transfer and microstructure evolution. Electric pulse treatment (EPT) offers a breakthrough in microstructure control, by unifying the scales of microstructure and heat generation through a local Joule heating effect, with significant acceleration to microstructure evolution through athermal effects. Those two aspects establish EPT as an effective approach to grain boundary regulation. Despite its advantages, the mechanisms underlying the thermal and athermal effects of EPT remain unclear. To this end, a study of the grain growth kinetics of a nickel-based superalloy with an inhomogeneous microstructure under EPT was carried out through experimental and theoretical approaches. Grain boundary migration behaviors in both coarse- and fine-grained regions were investigated, corresponding grain growth kinetics were established, and effects were validated via annealing twin evolution. The results reveal that EPT accelerates grain boundary migration more than HT, exhibiting a “target effect” where growth rates correlate with grain boundary density. The efficacy of EPT depends on the balance between enhanced grain boundary migration and a reduced treatment time. Full article