Level-Set Modeling of Grain Growth in 316L Stainless Steel under Different Assumptions Regarding Grain Boundary Properties

Two finite element level-set (FE-LS) formulations are compared for the modeling of grain growth of 316L stainless steel in terms of grain size, mean values, and histograms. Two kinds of microstructures are considered: some are generated statistically from EBSD maps, and the others are generated by the immersion of EBSD data in the FE formulation. Grain boundary (GB) mobility is heterogeneously defined as a function of the GB disorientation. On the other hand, GB energy is considered as heterogeneous or anisotropic, which are, respectively, defined as a function of the disorientation and both the GB misorientation and the GB inclination. In terms of mean grain size value and grain size distribution (GSD), both formulations provide similar responses. However, the anisotropic formulation better respects the experimental disorientation distribution function (DDF) and predicts more realistic grain morphologies. It was also found that the heterogeneous GB mobility described with a sigmoidal function only affects the DDF and the morphology of grains. Thus, a slower evolution of twin boundaries (TBs) is perceived.     

Grain Boundary Wetting by a Second Solid Phase in the High Entropy Alloys: A Review

In this review, the phenomenon of grain boundary (GB) wetting by the second solid phase is analyzed for the high entropy alloys (HEAs). Similar to the GB wetting by the liquid phase, the GB wetting by the second solid phase can be incomplete (partial) or complete. In the former case, the second solid phase forms in the GB of a matrix, the chain of (usually lenticular) precipitates with a certain non-zero contact angle. In the latter case, it forms in the GB continuous layers between matrix grains which completely separate the matrix crystallites. The GB wetting by the second solid phase can be observed in HEAs produced by all solidification-based technologies. The particle chains or continuous layers of a second solid phase form in GBs also without the mediation of a liquid phase, for example by solid-phase sintering or coatings deposition. To describe the GB wetting by the second solid phase, the new GB tie-lines should be considered in the two- or multiphase areas in the multicomponent phase diagrams for HEAs. The GB wetting by the second solid phase can be used to improve the properties of HEAs by applying the so-called grain boundary engineering methods.     

Spin Polarization of Mn Could Enhance Grain Boundary Sliding in Mg

Segregation of rare earth alloying elements are known to segregate to grain boundaries in Mg and suppress grain boundary sliding via strong chemical bonds. Segregation of Mn, however, has recently been found to enhance grain boundary sliding in Mg, thereby boosting its ductility. Taking the Mg (2¯114) twin boundary as an example, we performed a first-principles comparative study on the segregation and chemical bonding of Y, Zn, and Mn at this boundary. We found that both Y-4d and Mn-3d states hybridized with the Mg-3sp states, while Zn–Mg bonding was characterized by charge transfer only. Strong spin-polarization of Mn pushed the up-spin 3d states down, leading to less anisotropic Mn–Mg bonds with more delocalized charge distribution at the twin boundary, and thus promotes grain boundary plasticity, e.g., grain boundary sliding.     

Single Grain Boundary Modeling and Design of Microcrystalline Si Solar Cells

For photovoltaic applications, microcrystalline silicon has a lot of advantages, such as the ability to absorb the near-infrared part of the solar spectrum. However, there are many dangling bonds at the grain boundary in microcrystalline Si. These dangling bonds would lead to the recombination of photo-generated carriers and decrease the conversion efficiency. Therefore, we included the grain boundary in the numerical study in order to simulate a microcrystalline Si solar cell accurately, designing new three-terminal microcrystalline Si solar cells. The 3-μm-thick three-terminal cell achieved a conversion efficiency of 10.8%, while the efficiency of a typical two-terminal cell is 9.7%. The three-terminal structure increased the J_SC but decreased the V_OC, and such phenomena are discussed. High-efficiency and low-cost Si-based thin film solar cells can now be designed based on the information provided in this paper.     

Neighbor-Affected Orientation Rotation in the Grain Boundary Region

Orientation rotation at grain boundary regions associated with neighboring orientations in Fe-3.0 wt.% Si non-oriented silicon steel has been investigated by crystal plastic simulation. Rotation tendency relative to a certain target orientation is evaluated by deviation angle variation. Taking ideal λ (<001>//ND, normal direction) as the target orientation, the deviation angle of scattered {001} <uv0> orientations at grain boundary regions affected by neighboring orientations during rolling is calculated and verified by experimental measurements. The rotation tendency and rotation velocity field at grain boundary regions are significantly changed by neighboring orientations. According to the neighbor affected orientation rotation, the initial texture can be precisely designed to control the deformation texture at grain boundary regions.     

Strengthening Effect of Nb on Ferrite Grain Boundary in X70 Pipeline Steel

Understanding the strengthening effect of niobium on ferrite grain boundaries from the perspective of valence electron structures will help to use niobium and other microalloying elements more effectively to improve the performance of steel materials. In this paper, the effect of niobium element on ferrite grain boundary strengthening is studied based on microstructure analysis at the nanometer scale. The enrichment of niobium in pipeline steel at ferrite boundary was observed by a three-dimensional atomic probe test. Segregation of Nb is observed in the ferrite grain boundaries of X70 steel, and its maximum concentration is 0.294–0.466 at.%. The charges in the occupancy of the Fe 3d state in grain and grain boundary were 7.23 and 7.37, respectively, based on quantitative analysis of electron energy loss spectra (EELS). The first-principle calculation suggests that the charges in the occupancy of 3d state for grain boundary iron are 6.57 and 6.68, respectively, before and after the Nb doping (with an increase of 1.67%), which reveals a similar trend to that of the EELS results. Through Nb alloying, the 3d valence electronic density of the state of Fe in grain boundary moves to a lower energy, which can reduce the total energy of the system and make the grain boundary more stable. Meanwhile, the charges in the occupancy of the 3d state for Fe in the grain boundary increases, providing more electrons for grain boundary bonding. These improve the strength and toughness of the material. This work provides a fundamental understanding for pipeline steel strengthening by element alloying.     

Grain Boundary Evolution of Cold-Rolled FePd Alloy during Recrystallization at Disordering Temperature

In this study, the grain boundary character and texture of 50% and 90% cold-rolled FePd alloy was investigated during recrystallization at 700 °C. Electron backscatter diffraction (EBSD) measurements were performed on the rolling direction to normal direction section. Kernel average misorientation (KAM) calculated from EBSD measurements was employed to determine the recrystallization fraction. The Avrami exponent n of recrystallization is 1.9 and 4.9 for 50% and 90% cold rolling, respectively. The new formation of texture reveals random texture during the recrystallization process. As annealing time increased, the number of high angle boundary (HAGB) and coincidence site lattice (CSL) increased with consumption of low angle boundary (LAGB). In addition, possible transformations between different grain boundaries are observed here.     

Grain Boundary Evolution of Cellular Nanostructured Sm-Co Permanent Magnets

Grain boundaries are thought to be the primary demagnetization sites of precipitate-hardening 2:17-type Sm-Co-Fe-Cu-Zr permanent magnets with a unique cellular nanostructure, leading to a poor squareness factor as well as a much lower than ideal energy product. In this work, we investigated the grain boundary microstructure evolution of a model magnet Sm₂₅Co_46.9Fe_19.5Cu_5.6Zr_3.0 (wt. %) during the aging process. The transmission electron microscopy (TEM) investigations showed that the grain boundary region contains undecomposed 2:17H, partially ordered 2:17R, 1:5H nano-precipitates, and a Sm_n+1Co_5n−1 (n = 2, 1:3R; n = 3, 2:7R; n = 4, 5:19R) phase mixture at the solution-treated state. After short-term aging, further decomposition of 2:17H occurs, characterized by the gradual ordering of 2:17R, the precipitation of the 1:5H phase, and the gradual growth of Sm_n+1Co_5n−1 compounds. Due to the lack of a defect-aggregated cell boundary near the grain boundary, the 1:5H precipitates are constrained between the 2:17R and the Sm_n+1Co_5n−1 nano-sheets. When further aging the magnet, the grain boundary 1:5H precipitates transform into Sm_n+1Co_5n−1 compounds. As the Sm_n+1Co_5n−1 compounds are magnetically softer than the 1:5H precipitates, the grain boundaries then act as the primary demagnetization sites. Our work adds important insights toward the understanding of the grain boundary effect of 2:17-type Sm-Co-Fe-Cu-Zr magnets.     

Comparative Study and Limits of Different Level-Set Formulations for the Modeling of Anisotropic Grain Growth

In this study, four different finite element level-set (FE-LS) formulations are compared for the modeling of grain growth in the context of polycrystalline structures and, moreover, two of them are presented for the first time using anisotropic grain boundary (GB) energy and mobility. Mean values and distributions are compared using the four formulations. First, we present the strong and weak formulations for the different models and the crystallographic parameters used at the mesoscopic scale. Second, some Grim Reaper analytical cases are presented and compared with the simulation results, and the evolutions of individual multiple junctions are followed. Additionally, large-scale simulations are presented. Anisotropic GB energy and mobility are respectively defined as functions of the mis-orientation/inclination and disorientation. The evolution of the disorientation distribution function (DDF) is computed, and its evolution is in accordance with prior works. We found that the formulation called “Anisotropic” is the more physical one, but it could be replaced at the mesoscopic scale by an isotropic formulation for simple microstructures presenting an initial Mackenzie-type DDF.     

Influence of Mo Segregation at Grain Boundaries on the High Temperature Creep Behavior of Ni-Mo Alloys: An Atomistic Study

Based on molecular dynamics simulations, the creep behaviors of nanocrystalline Ni before and after the segregation of Mo atoms at grain boundaries are comparatively investigated with the influences of external stress, grain size, temperature, and the concentration of Mo atoms taken into consideration. The results show that the creep strain rate of nanocrystalline Ni decreases significantly after the segregation of Mo atoms at grain boundaries due to the increase of the activation energy. The creep mechanisms corresponding to low, medium, and high stress states are respectively diffusion, grain boundary slip and dislocation activities based on the analysis of stress exponent and grain size exponent for both pure Ni and segregated Ni-Mo samples. Importantly, the influence of external stress and grain size on the creep strain rate of segregated Ni-Mo samples agrees well with the classical Bird-Dorn-Mukherjee model. The results also show that segregation has little effect on the creep process dominated by lattice diffusion. However, it can effectively reduce the strain rate of the creep deformation dominated by grain boundary behaviors and dislocation activities, where the creep rate decreases when increasing the concentration of Mo atoms at grain boundaries within a certain range.     

Modeling of Polycrystalline Material Microstructure with 3D Grain Boundary Based on Laguerre–Voronoi Tessellation

Voronoi tessellations are shown to be statistically representative of polycrystalline microstructures, which have been widely accepted for the modeling of microstructures of metallurgic and ceramic materials. In this paper, a new implementation of the Voronoi diagram in Laguerre geometry is presented for the generation of numerical models of polycrystalline microstructures, where the size and shape of the grains can be controlled, and the 3D grain boundaries can be modeled with a specified thickness. The distribution of grain sizes in the models is fitted to a lognormal distribution, compared with the normal distribution in the Voronoi tessellation methods. Finally, statistical analyses of grain face and grain size distribution are performed with the models, and the macroscopic elastic properties of polycrystalline ceramic materials are simulated to verify the capability of the presented method.     

Potential Method to Distinguish Copper Molten Marks Using Boundary and Grain Characteristics

The microstructure of molten marks changes according to ambient temperatures, when a short circuit occurs. Investigation of microstructural changes is important for understanding the properties of copper and examining the cause of a fire. In this study, the boundary characteristics and grain-size distribution of molten marks—primary-arc beads (PABs), which short-circuited at room temperature (25 °C), and secondary-arc beads (SABs), which short-circuited at high temperatures (600 °C, 900 °C)—were compared using electron backscatter diffraction. The distribution of Σ3 boundaries was compared, and it was found that SABs have a higher fraction of Σ3 boundaries than PABs. Moreover, it was confirmed that the ratio of maximum grain size (area) to the total area of the molten mark in SABs is larger than that in PABs. Thus, reliable discriminant factors were suggested, such as the fraction of Σ3 boundaries and normalized maximum grain size, which can distinguish PABs and SABs. The four discriminant factors, such as the (001)//LD, GAR, fraction of Σ3 boundaries, and fraction of maximum grain size to the total molten-mark area, were verified using the machine learning of t-SNE and Pearson correlation analyses.     

Supervised Learning Methods for Modeling Concrete Compressive Strength Prediction at High Temperature

Supervised learning algorithms are a recent trend for the prediction of mechanical properties of concrete. This paper presents AdaBoost, random forest (RF), and decision tree (DT) models for predicting the compressive strength of concrete at high temperature, based on the experimental data of 207 tests. The cement content, water, fine and coarse aggregates, silica fume, nano silica, fly ash, super plasticizer, and temperature were used as inputs for the models’ development. The performance of the AdaBoost, RF, and DT models are assessed using statistical indices, including the coefficient of determination (R²), root mean squared error-observations standard deviation ratio (RSR), mean absolute percentage error, and relative root mean square error. The applications of the above-mentioned approach for predicting the compressive strength of concrete at high temperature are compared with each other, and also to the artificial neural network and adaptive neuro-fuzzy inference system models described in the literature, to demonstrate the suitability of using the supervised learning methods for modeling to predict the compressive strength at high temperature. The results indicated a strong correlation between experimental and predicted values, with R² above 0.9 and RSR lower than 0.5 during the learning and testing phases for the AdaBoost model. Moreover, the cement content in the mix was revealed as the most sensitive parameter by sensitivity analysis.     

Investigation into Friction and Wear Characteristics of 316L Stainless-Steel Wire at High Temperature

The damping performance of metal rubber is highly correlated with the tribological properties of the internal metal wires. In this paper, the friction and wear characteristics of 316L stainless-steel wire are investigated under different temperatures, loads, crossing angles, and working strokes. Results show that the friction coefficient increases from 0.415 to 0.635 and the wear depth increases from 34 μm to 51 μm, with the temperature rising from 20 °C to 400 °C. High temperature will soften metal materials and promote the oxidation of metal. Softened materials can be easily sheared and removed under friction action, resulting in high wear depth. However, when a continuous oxide film with high hardness is formed under higher temperature, the oxide film can work as a wear-resisting layer to prevent further wear of the wire to a certain degree. At the same temperature, the loads, crossing angles, and working strokes change the wear resistance by affecting the surface stress, debris removal efficiency, etc., and high temperature will aggravate this change. The results pave the way for the design and selection of materials for high-temperature metal rubber components.     

Hydrogen Embrittlement at Cleavage Planes and Grain Boundaries in Bcc Iron—Revisiting the First-Principles Cohesive Zone Model

Hydrogen embrittlement, which severely affects structural materials such as steel, comprises several mechanisms at the atomic level. One of them is hydrogen enhanced decohesion (HEDE), the phenomenon of H accumulation between cleavage planes, where it reduces the interplanar cohesion. Grain boundaries are expected to play a significant role for HEDE, since they act as trapping sites for hydrogen. To elucidate this mechanism, we present the results of first-principles studies of the H effect on the cohesive strength of α-Fe single crystal (001) and (111) cleavage planes, as well as on the Σ5(310)[001] and Σ3(112)[11¯0] symmetrical tilt grain boundaries. The calculated results show that, within the studied range of concentrations, the single crystal cleavage planes are much more sensitive to a change in H concentration than the grain boundaries. Since there are two main types of procedures to perform ab initio tensile tests, different in whether or not to allow the relaxation of atomic positions, which can affect the quantitative and qualitative results, these methods are revisited to determine their effect on the predicted cohesive strength of segregated interfaces.     

Thermal and Mechanical Characterization of Carbides for High Temperature Nuclear Applications

In the facilities for the production of Radioactive Ion Beams (RIBs) according to the Isotope Separation On-Line (ISOL) technique, a production target is typically impinged by a high-power primary beam, generating radioactive isotopes for basic research and technological applications. With the aim to guarantee an efficient extraction of the aforementioned isotopes, the production target must work in a high vacuum environment, at temperatures that are usually between 1600 °C and 2200 °C. Its main components are often characterized by intense temperature gradients and consequently by severe thermal stresses. Carbides are widely used for target manufacturing, and in this work a specific method for their thermal and mechanical characterization is presented and discussed. It is based on the comparison between experimental measurements and numerical simulations, with the introduction of the novel Virtual Thermoelastic Parameters approach for the structural verification procedure. High-performance silicon carbides (SiC) are taken as a reference to describe the method. Measured emissivity and thermal conductivity data are presented and discussed, together with the experimental estimation of material limitations for both temperature and stress fields. The aforementioned results can be promptly used for the design process of high-power ISOL targets.     

Influence of Hf and MC Carbide on Transverse Platform in Single Crystal Grain Selection of 2D Grain Selector

CM247LC Ni-based components have been widely used in developing hot ends in aero-engines and gas industrial turbines, and these have exhibited promising directional solidification (DS) results. However, the superalloy CM247LC shows defects after adding carbon (C) and hafnium (Hf). In this study, the effects of adding C and Hf on grain selection have been explored to enhance the 2D grain selector’s performance and reduce casting costs. The experimental results reveal that the final region of carbide formation is where the dendrite is pushed into the paste region and finally solidifies. The performance requirements of carbide on the alloy can be controlled by changing the paste region and solidification sequence.     

Microstructure and Magnetic Properties of Grain Boundary Insulated Fe/Mn0.5Zn0.5Fe2O4 Soft Magnetic Composites

Mn_0.5Zn_0.5Fe₂O₄ nano-powder was coated on Fe microparticles by mechanical ball milling combined with high-temperature annealing. The effects of milling time on the particle size, phase structure and magnetic properties of core–shell powder were studied. Scanning electron microscopy (SEM), energy-dispersive spectroscopy and X-ray diffraction showed that the surface of the milled composite powder was composed of thin layers of uniform Mn_0.5Zn_0.5Fe₂O₄ insulating powder. SEM also revealed a cell structure of Fe particles, indicating that the Fe particles were well separated and isolated by the thin Mn_0.5Zn_0.5Fe₂O₄ layers. Then, Fe/Mn_0.5Zn_0.5Fe₂O₄ soft magnetic composites were prepared by spark plasma sintering. The amplitude permeability of Fe/Mn_0.5Zn_0.5Fe₂O₄ SMCs in the Fe/Mn_0.5Zn_0.5Fe₂O₄ soft magnetic composites was stable. The resistivity decreased with the increase in sintering temperature. The loss of the composite core was obviously less than that of the iron powder core. Hence, the preparation method of Mn_0.5Zn_0.5Fe₂O₄ insulating iron powder is promising for reducing core loss and improving the magnetic properties of soft magnetic composites.     

The In-Situ Observation of Grain Rotation and Microstructure Evolution Induced by Electromigration in Sn-3.0Ag-0.5Cu Solder Joints

The in-situ observation of Sn-3.0Ag-0.5Cu solder joints under electromigration was conducted to investigate the microstructure and grain orientation evolution. It was observed that there was a grain rotation phenomenon during current stressing by in-situ electron backscattered diffraction (EBSD). The rotation angle was calculated, which indicated that the grain reorientation led to the decrease of the resistance of solder joints. On the other hand, the orientation of β-Sn played a critical role in determining the migration of Cu atoms in solder joints under current stressing migration. When the angle between the electron flow direction and the c-axis of Sn (defined as α) was close to 0°, massive Cu₆Sn₅ intermetallic compounds were observed in the solder bulk; however, when α was close to 90°, the migration of the intermetallic compound (IMC) was blocked but many Sn hillocks grew in the anode. Moreover, the low angle boundaries were the fast diffusion channel of Cu atoms while the high grain boundaries in the range of 55°–65° were not favorable to the fast diffusion of Cu atoms.     

The Effect of Grain Size on the Diffusion Efficiency and Microstructure of Sintered Nd-Fe-B Magnets by Tb Grain Boundary Diffusion

The grain boundary diffusion process (GBDP) of heavy rare earth Tb is an effective method to improve the coercivity of Nd-Fe-B magnets, and the matrix grain size has a crucial effect on the diffusion efficiency and depth of the Tb element. In this work, magnets with different grain sizes have been fabricated using powder metallurgy to investigate the effect of grain size on Tb diffusion efficiency and the microstructure of Nd-Fe-B-type magnets. After the Tb diffusion process, the coercivity increment of the magnet with 4.9 μm large grain is 8.60 kOe, which is much higher than that of the magnet with 3.0 μm small grain (~5.90 kOe), which clearly demonstrates that the coercivity increment decreases as the grain size decreases. Microstructure analysis suggested that grain refinement significantly increases the total surface area, resulting in narrowing and discontinuity of the grain boundary phase (GBP). Therefore, as the channel for diffusion, the narrowing and discontinuity of the GBP are unfavorable for diffusion, resulting in a decrease in diffusion efficiency.