High performance hot-deformed Nd-Fe-B magnets (Review).

Hot-deformed anisotropic Nd-Fe-B magnets may potentially attain high coercivity due to their fine and highly orientated crystal grain microstructure as a result of the unique production process that creates these magnets. However, despite their fine grain size of 100-500 nm, coercivity was only around 25% of the full potential of the anisotropy field. This grain size was close to the critical diameter of the single domain grain size of the Nd-Fe-B magnet. This study investigated the effects of chemical composition and deformation conditions on the magnetic properties of Nd-Fe-B magnets, observing their microstructure to obtain guidance on the ideal microstructure. We also improved the hot-deformation technique in parallel to optimize microstructure by controlling the compositions and hot-deformation conditions based on the results of basic studies. Lastly, we fabricated heavy rare-earth-free magnets with a coercivity exceeding 1600 kA/m (20 kOe), which is 20% higher than that of conventional magnets.

Role of supercritical carbon dioxide (scCO2) in fabrication of inorganic-based materials: a green and unique route.

In recent times, the supercritical carbon dioxide (scCO2) process has attracted increasing attention in fabricating diverse materials due to the attractive features of environmentally benign nature and economically promising character. Owing to these unique characteristics and high-penetrability, as well as diffusivity conditions of scCO2, this high-pressure technology, with mild operation conditions, cost-effective, and non-toxic, among others, is often applied to fabricate various organic and inorganic-based materials, resulting in the unique crystal architectures (amorphous, crystalline, and heterojunction), tunable architectures (nanoparticles, nanosheets, and aerogels) for diverse applications. In this review, we give an emphasis on the fabrication of various inorganic-based materials, highlighting the recent research on the driving factors for improving the quality of fabrication in scCO2, procedures for production and dispersion in scCO2, as well as common indicators utilized to assess quality and processing ability of materials. Next, we highlight the effects of specific properties of scCO2 towards synthesizing the highly functional inorganic-based nanomaterials. Finally, we summarize this compilation with interesting perspectives, aiming to arouse a more comprehensive utilization of scCO2 to broaden the horizon in exploring the green/eco-friendly processing of such versatile inorganic-based materials. Together, we firmly believe that this compilation endeavors to disclose the latent capability and universal prevalence of scCO2 in the synthesis and processing of inorganic-based materials.

Micropillar compression deformation of single crystals of α-Nb5Si3 with the tetragonal D8 l structure.

The plastic deformation behavior of single crystals of α-Nb5Si3 with the tetragonal D8 l structure has been investigated by micropillar compression at room temperature as a function of crystal orientation and specimen size. Three slip systems, (001)<010>, {110}<1 1 - 0> and {0 1 - 1}<111>, are found to be operative in micropillar specimens of α-Nb5Si3 single crystals at room temperature, as in the case of isostructural Mo5SiB2. The CRSS values obtained for the three slip systems are extremely high above 2.0 GPa and exhibit the 'smaller is stronger' trend, which can be approximated by the inverse power-law relationship. The fracture toughness evaluated by single-cantilever bend testing of a chevron-notched micro-beam specimen is 1.79 MPa m1/2, which is considerably lower than that (2.43 MPa m1/2) reported for isostructural Mo5SiB2. The selection for the dissociation schemes and possible glide planes for dislocations of the three slip systems is discussed based on generalized stacking fault energy (GSFE) curves theoretically calculated by first-principles calculations.

Can gadolinium compete with La-Fe-Co-Si in a thermomagnetic generator?

A thermomagnetic generator is a promising technology to harvest low-grade waste heat and convert it into electricity. To make this technology competitive with other technologies for energy harvesting near room temperature, the optimum thermomagnetic material is required. Here we compare the performance of a state of the art thermomagnetic generator using gadolinium and La-Fe-Co-Si as thermomagnetic material, which exhibit strong differences in thermal conductivity and type of magnetic transition. gadolinium is the established benchmark material for magnetocaloric cooling, which follows the reverse energy conversion process as compared to thermomagnetic energy harvesting. Surprisingly, La-Fe-Co-Si outperforms gadolinium in terms of voltage and power output. Our analysis reveals the differences in thermal conductivity are less important than the particular shape of the magnetization curve. In gadolinium an unsymmetrical magnetization curve is responsible for an uncompensated magnetic flux, which results in magnetic stray fields. These stray fields represent an energy barrier in the thermodynamic cycle and reduce the output of the generator. Our detailed experiments and simulations of both, thermomagnetic materials and generator, clearly reveal the importance to minimize magnetic stray fields. This is only possible when using materials with a symmetrical magnetization curve, such as La-Fe-Co-Si.

The microstructure and property of Al-Si alloy improved by the Sc-microalloying and Y2O3 nano-particles.

The effect of Sc-microalloying and Y2O3 nano-particles on the microstructure and mechanical properties of as-cast Al-5.5Si alloy is studied by means of optical microscopy, transmission electron microscopy, hardness test and tensile test. The influence of annealing treatment on the microstructure and properties of the Al-Si alloys is also investigated as well. The results show that the addition of Sc and Y2O3 nano-particles could significantly improve the mechanical property of the Al-Si alloy. The ultimate tensile strength and yield strength of Al-Si-Sc/Y2O3 alloy are improved by around 45 and 71%, respectively, when compared to that of the Al-Si alloy. The effect of the nanosized particles (precipitated and added) on strengthening and deformation of Al-Si alloy is analyzed and discussed in detail. The results of annealing treatment indicate that the change in mechanical property of the Al-Si-Sc alloy during annealing treatment is mainly associated with the precipitation of the secondary Si phase.

Synthesis of mesoscopic particles of multi-component rare earth permanent magnet compounds.

Multielement rare earth (R)-transition metal (T) intermetallics are arguably the next generation of high-performance permanent magnetic materials for future applications in energy-saving and renewable energy technologies. Pseudobinary Sm2Fe17N3 and (R,Zr)(Fe,Co,Ti)12 (R = Nd, Sm) compounds have the highest potential to meet current demands for rare-earth-element-lean permanent magnets (PMs) with ultra-large energy product and operating temperatures up to 200°C. However, the synthesis of these materials, especially in the mesoscopic scale for maximizing the maximum energy product ( B H m a x ), remains a great challenge. Nonequilibrium processes are apparently used to overcome the phase-stabilization challenge in preparing the R-T intermetallics but have limited control of the material's microstructure. More radical bottom-up nanoparticle approaches based on chemical synthesis have also been explored, owing to their potential to achieve the desired composition, structure, size, and shape. While a great achievement has been made for the Sm2Fe17N3, progress in the synthesis of (R,Zr)(Fe,Co,Ti)12 magnetic mesoscopic particles (MMPs) and R-T/T exchange-coupled nanocomposites (NCMs) with substantial coercivity ( H c ) and remanence ( M r ) , respectively, remains marginal.

First-principles calculations of magnetic properties for analysis of magnetization processes in rare-earth permanent magnets.

It has been empirically known that the coercivity of rare-earth permanent magnets depends on the size and shape of fine particles of the main phase in the system. Also, recent experimental observations have suggested that the atomic-scale structures around the grain-boundaries of the fine particles play a crucial role to determine their switching fields. In this article, we review a theoretical attempt to describe the finite temperature magnetic properties and to evaluate the reduction of the switching fields of fine particles of several rare-earth permanent magnetic materials based on an atomistic spin model that is constructed using first-principles calculations. It is shown that, over a wide temperature range, the spin model gives a good description of the magnetization curves of rare-earth intermetallic compounds such as R 2Fe14B (R= Dy, Ho, Pr, Nd, Sm) and SmFe12. The atomistic spin model approach is also used to describe the local magnetic anisotropy around the surfaces of the fine particles, and predicts that the rare-earth ions may exhibit planar magnetic anisotropy when they are on the crystalline-structure surfaces of the particles. The dynamical simulation of the atomistic spin model and the corresponding micromagnetic simulation show that the planar surface magnetic anisotropy causes a reduction in the switching field of fine particles by approximately 20-30%, which may be relevant to the atomic-scale surface effects found in the experimental studies.

Overcoming intra-molecular repulsions in PEDTT by sulphate counter-ion.

We set out to demonstrate the development of a highly conductive polymer based on poly-(3,4-ethylenedithia thiophene) (PEDTT), PEDOTs structural analogue historically notorious for structural disorder and limited conductivities. The caveat therein was previously described to lie in intra-molecular repulsions. We demonstrate how a tremendous >2600-fold improvement in conductivity and metallic features, such as magnetoconductivity can be achieved. This is achieved through a careful choice of the counter-ion (sulphate) and the use of oxidative chemical vapour deposition (oCVD). It is shown that high structural order on the molecular level was established and the formation of crystallites tens of nanometres in size was achieved. We infer that the sulphate ions therein intercalate between the polymer chains, thus forming densely packed crystals of planar molecules with extended π-systems. Consequently, room-temperature conductivities of above 1000 S cm-1 are achieved, challenging those of conventional PEDOT:PSS. The material is in the critical regime of the metal-insulator transition.

Mechanical properties and fluid permeability of gyroid and diamond lattice structures for intervertebral devices: functional requirements and comparative analysis.

Current intervertebral fusion devices present multiple complication risks such as a lack of fixation, device migration and subsidence. An emerging solution to these problems is the use of additively manufactured lattice structures that are mechanically compliant and permeable to fluids, thus promoting osseointegration and reducing complication risks. Strut-based diamond and sheet-based gyroid lattice configurations having a pore diameter of 750 µm and levels of porosity of 60, 70 and 80% are designed and manufactured from Ti-6Al-4V alloy using laser powder bed fusion. The resulting structures are CT-scanned, compression tested and subjected to fluid permeability evaluation. The stiffness of both structures (1.9-4.8 GPa) is comparable to that of bone, while their mechanical resistance (52-160 MPa) is greater than that of vertebrae (3-6 MPa), thus decreasing the risks of wither bone or implant failure. The fluid permeability (5-57 × 10-9 m2) and surface-to-volume ratios (~3) of both lattice structures are close to those of vertebrae. This study shows that both types of lattice structures can be produced to suit the application specifications within certain limits imposed by physical and equipment-related constraints, providing potential solutions for reducing the complication rate of spinal devices by offering a better fixation through osseointegration.

Phase equilibria among η-Fe2Al5 and its higher-ordered phases.

Phase equilibria among the η-Fe2Al5 phase and its higher-ordered phases with the η framework structure were determined experimentally. The solubility range of the η phase at elevated temperature does not differ remarkably from that in previous studies, but this phase is found to undergo complicated phase transformations upon cooling. Four phases are present, namely η', η", η"' and η m, with higher-order atomic orderings in the c-axis chain sites of the orthorhombic crystal structure of the parent η phase. The η" and η"' phases form on the Al-poor and Al-rich sides, respectively, in equilibrium with the ζ-FeAl2 phase below ~415°C and θ-Fe4Al13 phase below ~405°C. The η' and η m phases become stable below 312°C and 343°C with the peritectoid reactions η' → η m + Î·"' and η m → η + Î·", respectively. The η phase is not stable below 331°C with the eutectoid reaction of η m + Î·"' → η. On the basis of these findings, we unraveled the phase equilibria among the η-Fe2Al5 phase and its higher-ordered phases with the η framework structure.

Materials informatics approach to understand aluminum alloys.

The relations between the mechanical properties, heat treatment, and compositions of elements in aluminum alloys are extracted by a materials informatics technique. In our strategy, a machine learning model is first trained by a prepared database to predict the properties of materials. The dependence of the predicted properties on explanatory variables, that is, the type of heat treatment and element composition, is searched using a Markov chain Monte Carlo method. From the dependencies, a factor to obtain the desired properties is investigated. Using targets of 5000, 6000, and 7000 series aluminum alloys, we extracted relations that are difficult to find via simple correlation analysis. Our method is also used to design an experimental plan to optimize the materials properties while promoting the understanding of target materials.

Constitutive modelling of hot deformation behaviour of a CoCrFeMnNi high-entropy alloy.

Models describing the constitutive flow behaviour of a metallic material are desired for appropriate process design and realization of defect-free components. In this study, constitutive equations based on the hyperbolic-sinusoidal Arrhenius-type model have been developed to define the hot deformation characteristics of a CoCrFeMnNi high-entropy alloy. The experimental true stress-true strain data were generated over a wide temperature (1023-1423 K) and strain rates (10-3-10 s-1) ranges. The impact of strain rate and temperature on deformation behaviour was further characterized through a temperature compensated strain rate parameter, i.e. Zener-Hollomon parameter. Additionally, a mathematical relation was employed to express the influence of various material constants on true-strain ranging from 0.2 to 0.75. Typical third order polynomial relations were found to be appropriate to fit the true-strain dependency of these material constants. The accuracy of the developed constitutive equations was evaluated by using the average absolute relative error (AARE) and correlation coefficient (R); the obtained values were 7.63% and 0.9858, respectively, suggesting reasonable predictions. These results demonstrate that the developed constitutive equations can predict the flow stress behaviour of the alloy with a good accuracy over a wide range of temperature and strain rate conditions and for large strains.

Advances in research on deformation and recrystallization for the development of high-functional steels.

In order to exploit full potential of materials, it is necessary to fundamentally control their microstructures through grain refinement and orientation. Deformation and recrystallization are means to control the microstructure. Some recent examples of research on deformation and recrystallization which make use of advanced analytical techniques and computational materials science are examined and current limitations are identified. Finally, the potential for future developments is considered with respect to the unresolved technical problems that must be addressed as part of the development of new steels.

Quantitative prediction of mixture toxicity of AgNO3 and ZnO nanoparticles on Daphnia magna.

Once metal-based engineered nanoparticles (NPs) are released into the aquatic environment, they are expected to interact with other existing co-contaminants. A knowledge gap exists as to how the interaction of NPs with other co-contaminants occurs. Here we selected ZnO NPs among various NPs, with Ag ion existing as a contaminant in the aquatic environment by Ag NPs widely used. A novel modeling strategy was demonstrated enabling quantitative and predictive evaluation of the aqueous mixture nanotoxicity. Individual and binary mixture toxicity tests of ZnO NPs and silver (as AgNO3) on Daphnia magna were conducted and compared to determine whether the presence of Ag ions affects the toxicity of ZnO NPs. Binary mixture toxicity was evaluated based on the concentration addition (CA) and independent action models. The CA dose-ratio dependent model was found to be the model of best fit for describing the pattern of mixture toxicity. The MIX I and MIX III suspensions (higher ratios of ZnO NPs to AgNO3) showed a synergism, whereas the MIX II suspension (lower ratio of ZnO NPs to AgNO3) showed an antagonism. The synergistic mixture toxicity at higher ratios of ZnO NPs to AgNO3 was caused by either the physiological or metabolic disturbance induced by the excessive ionic Zn or increased transport and accumulation in D. magna via the formation of complex of ionic Ag with ZnO NPs. Therefore, the toxicity level contributed via their aggregation and physicochemical properties and the dissolved ions played a crucial role in the mixture toxicities of the NPs.

Corrosion rate prediction and influencing factors evaluation of low-alloy steels in marine atmosphere using machine learning approach.

The empirical modeling methods are widely used in corrosion behavior analysis. But due to the limited regression ability of conventional algorithms, modeling objects are often limited to individual factors and specific environments. This study proposed a modeling method based on machine learning to simulate the marine atmospheric corrosion behavior of low-alloy steels. The correlations between material, environmental factors and corrosion rate were evaluated, and their influences on the corrosion behavior of steels were analyzed intuitively. By using the selected dominating factors as input variables, an optimized random forest model was established with a high prediction accuracy of corrosion rate (R2 values, 0.94 and 0.73 to the training set and testing set) to different low-alloy steel samples in several typical marine atmospheric environments. The results demonstrated that machine learning was efficient in corrosion behavior analysis, which usually involves a regression analysis of multiple factors.

Multiscale analysis of mechanical behavior of multilayer steel structures fabricated by wire and arc additive manufacturing.

The mechanical behavior of multilayer steel structures fabricated via wire and arc additive manufacturing (WAAM) has been investigated from the multiscale perspective. The multimaterial WAAM approach can control a heterogeneous structure and improve its mechanical properties. In this study, WAAM equipment based on plasma arc welding was used to fabricate two pairs of single- and duplex-phase multilayer steel structures using austenitic and martensitic stainless steel wires. The heterogeneity of these structures was characterized through micro-indentation tests. In addition, tensile tests of the multilayer structures were conducted to evaluate the effect of heterogeneity on macroscopic material properties. The deformation behavior of the heterogeneous multilayer steel structures was investigated by comparison with the finite element simulations of tensile tests in which the finite element models were created according to the estimated local elastoplastic properties from the results of micro-indentation tests. The micro-indentation tests revealed that the local mechanical properties significantly change during WAAM in cases where martensitic stainless steel wire was used. Additionally, strain-induced transformation plasticity was particularly observed in duplex cases, caused by the metastable austenite phase formed according to the thermal history and through the mixing of alloy elements. Thus, the heterogeneity of the multilayer steel structures became more complicated than its design, and consequently, its macroscopic mechanical properties exceeded the upper and lower bounds of a micromechanic estimation. The results show the potential to fabricate a structure having a unique mechanical behavior via the multimaterial WAAM approach.

Data-based selection of creep constitutive models for high-Cr heat-resistant steel.

There are two types of creep constitutive equation, one with a steady-state term (steady-state type) and the other with no steady-state term (non-steady-state type). We applied the Bayesian inference framework in order to examine which type is supported by experimental creep curves for a Grade 91 (Gr.91) steel. The Bayesian free energy was significantly lower for the steady-state type under all the test conditions in the ranges of 50-90 MPa at 923 K, 90-160 MPa at 873 K and 170-240 MPa at 823 K, leading to the conclusion that the posterior probability was virtually 1.0. These findings mean that the experimental data supported the steady-state-type equation. The dependence of the evaluated steady-state creep rate on the applied stress indicates that there is a transition in the mechanism governing creep deformation around 120 MPa.

Effect of Ni, W and Mo on the microstructure, phases and high-temperature sliding wear performance of CoCr matrix alloys.

CoCrNi, CoCrW and CoCrMo alloys were fabricated by powder metallurgy technology. The effect of nickel, tungsten and molybdenum, as alloying elements, on the microstructure, phase, mechanical and high-temperature tribological properties of CoCr matrix alloys were systematically studied. The wear and friction behaviors were investigated from room temperature (23 °C) to 1000 °C. The alloys were found to contain different ratios of γ(fcc) and ε(hcp) phases; Ni stabilized γ(fcc), while W and Mo stabilized ε(hcp). The hardness measurements showed that the strengthening effect increased with the addition of Ni, W, and Mo, respectively. Addition of Mo and W resulted in the lowest and highest friction coefficients with the addition of Ni resulting in a friction coefficient between the two. The wear and friction behaviors of the three alloys depended on the phase, alloying elements and oxidation from room temperature to 1000 °C. Coefficients of friction of the alloys were not directly correlated with the wear rates. CoCr matrix alloys reinforced with Mo showed the highest hardness and the best high-temperature tribological performance. It was attributed to the high hardness, stable oxide film, and in situ formed high-temperature solid lubricants. With an increase in temperature, the wear mechanism was found to change from abrasive wear to oxidative wear.

Stacking fault energy prediction for austenitic steels: thermodynamic modeling vs. machine learning.

Stacking fault energy (SFE) is of the most critical microstructure attribute for controlling the deformation mechanism and optimizing mechanical properties of austenitic steels, while there are no accurate and straightforward computational tools for modeling it. In this work, we applied both thermodynamic modeling and machine learning to predict the stacking fault energy (SFE) for more than 300 austenitic steels. The comparison indicates a high need of improving low-temperature CALPHAD (CALculation of PHAse Diagrams) databases and interfacial energy prediction to enhance thermodynamic model reliability. The ensembled machine learning algorithms provide a more reliable prediction compared with thermodynamic and empirical models. Based on the statistical analysis of experimental results, only Ni and Fe have a moderate monotonic influence on SFE, while many other elements exhibit a complex effect that their influence on SFE may change with the alloy composition.

A first step towards computational design of W-containing self-healing ferritic creep resistant steels.

In this work, we combine a generic alloy-by-design model with a novel concept, the nucleation barrier for the formation of Laves phase to fill the creep cavities, in order to develop multi-component creep resistant steels with kinetically tuned self-healing behaviour. In the model the high-temperature long-term strength is estimated by integrating precipitation strengthening due to M23C6 carbides and solid solution strengthening, while the optimized compositional solutions are determined by employing the coupled thermodynamic and kinetic principles. W-containing Laves phase herein is selected as the self-healing agent to autonomously fill the grain boundary cavities, so as to prolong the creep lifetime. To achieve the effective healing reaction, the nucleation time for Laves precipitates are expected to coincide simultaneously with which creep cavities start to form or reach a healable size. Using experimental data from literature, an empirical relationship to estimate the incubation time for Laves phase formation has been constructed, from which the thermodynamic driving force for onset of precipitation as a function of temperature and intended precipitate nucleation time was derived. Three sample alloys have been selected among the desirable solutions, which are predicted to have the same strength but widely different Laves phase nucleation times. The calculations are also performed for different use temperatures to explore the compatibility between high temperature strength and timely cavity filling behaviour. In its current form the model is not expected to yield the truly optimal composition but to demonstrate how the kinetics of the healing reaction can affect the predicted optimal alloy compositions.