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At least 73 records · Page 4

Tensile properties of powder-metallurgical-processed tungsten alloys after neutron irradiation near recrystallization temperatures

The tensile properties of powder-metallurgical-processed Pure W, K-doped W, W-3%Re, and K-doped W-3%Re were examined after neutron irradiation up to 0.7 dpa at 910–1020 °C with a thermal neutron shield in the High Flux Isotope Reactor (HFIR). After irradiation, recrystallized Pure W (R) exhibited a brittle fracture mode, while recrystallized K-doped W-3%Re (R) exhibited a ductile fracture mode at 500 °C. K-doped W-3%Re (R) has fine grains, and hence, contains a considerable number of grain boundaries that act as sinks for irradiation defects. Solid solute Re in the W matrix could improve not only the mechanical properties of W, but also its resistance to neutron irradiation. At 500 °C, the ductility of K-doped W-3%Re after irradiation was significantly higher than that of Pure W. The irradiation at ~1000 °C did not induce hardening of stress-relieved (SR) W materials, but SR W materials tended to exhibit a decrease in the ultimate tensile strength (UTS) and an increase in total elongation (TE). Here, the softening due to the recovery and recrystallization of SR W materials and the hardening due to the formation of irradiation defect clusters were balanced during irradiation at ~1000 °C, and ductility was exhibited without an increase in strength.

36 MATERIALS SCIENCE↗

Nanoscale friction of CVD single-layer MoS 2 with controlled defect formation

Two-dimensional (2D) layered nanomaterials such as graphene, molybdenum disulfide (MoS 2 ), or tungsten disulfide offer a promising solution in areas of solid-state lubrication, due to their excellent mechanical properties as well as low friction. However, defects can influence their friction and reduce their superior tribological properties. Thus, it is crucial to understand the effects of defects on sliding behavior in 2D nanomaterials, to foster a functional strategy for utilizing 2D nanomaterials as solid-state tribological films. In this study, frictional effects of defects, grain boundaries, and atomic-scale structural defects were explored on chemical vapor deposition (CVD) grown single layer MoS 2 . Selective patterning of defects into MoS 2 was accomplished via controlled irradiation of helium ions with varying ion doses. The friction of MoS 2 was characterized by friction force microscopy (FFM) and was found that friction depends on the defect formation controlled by helium ion irradiation. This approach offers a correlation between surface topography, defects and friction. Understanding the relative friction of MoS 2 in the presence of different levels of defects is foundational to studying tribological properties of a single layer MoS 2 at both nanoscales and macroscales.

36 MATERIALS SCIENCE↗

Leveraging Additive Manufacturing to Fabricate High Temperature Alloys With Co-Designed Mechanical Properties and Environmental Resistance

A paradigm shift in the traditional sequential design approaches is critically essential to create application-specific hierarchical and multifunctional materials with superior long-term performance for next-generation energy technologies involving extreme environments. In the current work, we aim to leverage the flexibility and geometric/compositional complexity offered by additive manufacturing to demonstrate this new approach by codesigning a compositionally graded Ni-based alloy for molten salts\sCO 2 heat exchangers to enable mitigation of environmental degradation of surfaces exposed to molten halide salts, while simultaneously suppressing the consequent deterioration in mechanical stability. Further, thermokinetic modeling describing the underlying physics of thermally- and environmentally induced spatiotemporal compositional and microstructural evolution will be employed to predict the parameter space of material deposition processes and precisely identify the required composition gradient. Preliminary corrosion and mechanical testing of the dual material demonstrated the potential of the material to replace existing solid solution strengthened materials for this application.

36 MATERIALS SCIENCE↗

Short-range order and its impact on the CrCoNi medium-entropy alloy

Traditional metallic alloys are mixtures of elements in which the atoms of minority species tend to be distributed randomly if they are below their solubility limit, or to form secondary phases if they are above it. The concept of multiple-principal-element alloys has recently expanded this view, as these materials are single-phase solid solutions of generally equiatomic mixtures of metallic elements. This group of materials has received much interest owing to their enhanced mechanical properties 1,2,3,4,5 . They are usually called medium-entropy alloys in ternary systems and high-entropy alloys in quaternary or quinary systems, alluding to their high degree of configurational entropy. However, the question has remained as to how random these solid solutions actually are, with the influence of short-range order being suggested in computational simulations but not seen experimentally 6,7 . In this paper we report the observation, using energy-filtered transmission electron microscopy, of structural features attributable to short-range order in the CrCoNi medium-entropy alloy. Increasing amounts of such order give rise to both higher stacking-fault energy and hardness. These findings suggest that the degree of local ordering at the nanometre scale can be tailored through thermomechanical processing, providing a new avenue for tuning the mechanical properties of medium- and high-entropy alloys.

36 MATERIALS SCIENCE↗

First-principles insights into chromium-induced oxide phases in NiO

The high-temperature oxidation of Ni–Cr alloys leads to complex oxide scales comprising Ni(Cr)O solid solutions, NiCr 2 O 4 spinel, and Cr 2 O 3 corundum within the NiO matrix. Understanding the atomic-scale mechanisms of Cr segregation and precipitate formation is crucial for enhancing oxidation resistance. Here, we employ density functional theory calculations to investigate Cr behavior on NiO(100), (110), and (111) surfaces and in the bulk. Our results reveal that isolated Cr atoms preferentially segregate to the surfaces, stabilizing Ni(Cr)O solid solutions via strong Cr–O bonding, whereas Cr pairs and clusters favor subsurface migration and bulk aggregation, promoting nucleation of NiCr 2 O 4 and Cr 2 O 3 phases. These findings elucidate a size-dependent segregation mechanism linking Cr coordination environments to oxide phase evolution. This atomic-scale insight informs strategies to tailor oxide microstructures and enhance the high-temperature oxidation resistance of Ni–Cr alloys.

Chromium Segregation↗

Energy and mechanical properties predictions in Fe-Ni binary system by ab initio calculations

Here, the fcc random solid solutions in Fe-Ni binary system were investigated using ab initio calculations. Density functional theory (DFT) was applied along with supercells generated by the Special Quasi-Random Structure (SQS) method to predict the enthalpy of mixing and magnetic and elastic properties. The results were compared with relevant experimental and computational data produced by other groups. The effect of SQS supercell size and relaxation procedure on the predicted properties of the alloys were also studied. Our calculations show that 16-atoms SQS model provides adequate approach to the mixing energy of the alloy. However, calculation of mechanical properties requires larger supercell. Excellent agreement between experimental and calculated elastic properties was found in fcc region of Fe-Ni system.

36 MATERIALS SCIENCE↗

Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy

Strain-induced martensitic transformations can improve the strength and ductility of some face centered cubic (FCC) metals and alloys. Irradiation-induced defects such as vacancies, dislocation loops, and voids activate martensitic transformations over a wider range of mechanical loading conditions than in pristine material. Furthermore, the mechanisms underlying irradiation-enabled martensite transformations remain unclear. In this work, we use molecular dynamics simulations to study the effect of vacancies and voids on strain-induced martensitic transformations in a model concentrated solid solution alloy Fe-50 at.% Ni. It has been found that single vacancies have no resolvable effect on the transformation because they reduce the stacking fault energy by a relatively insignificant margin and do so only if the vacancy is located on the stacking fault plane. Voids, however, activate the martensite transformation through shear strain accumulation around the void due to dislocation pileup. The larger the void, the more pronounced this effect.

36 MATERIALS SCIENCE↗

The microstructure and He + ion irradiation behavior of novel low-activation W-Ta-Cr-V refractory high entropy alloy for nuclear applications

Microstructure and nanohardness of a nearly equimolar W-Ta-Cr-V high entropy alloy (HEA), as well as its irradiation response under He + irradiation, were investigated. The single-phase body-centered cubic nanostructured alloy with a 1 µm thick layer was fabricated on a silicon substrate using a magnetron sputtering method. The HEA film has a complex microstructure consisting of micrometric domains that exhibit internal nanostructure controlled by their crystal orientation. The measured nanohardness of the W-Ta-Cr-V alloy is 13 ± 2 GPa, which significantly exceeds the hardness of nanocrystalline tungsten as a result of the high solid-solution strengthening effect. In order to evaluate the irradiation resistance of the HEA film, the material was irradiated with 200 keV He + ions at room temperature, with two different ion fluences: 1 × 10 16 and 5 × 10 16 ions/cm 2 . Using transmission electron microscopy, a high density of extremely fine He bubbles is observed that were uniformly distributed in the matrix. The increase of He + ion fluence increased the density of bubbles, whereas their size remained at a similar level, which indicates that the damage proceeds by the nucleation of additional He bubbles, not by their growth.

36 MATERIALS SCIENCE↗

A high-temperature sample changer for parallelized in situ X-ray studies to efficiently explore reaction space

A sample environment for high-throughput X-ray scattering studies in transmission geometry to probe the mechanism and kinetics of moderate-temperature reactions in solution, molten fluxes and solids is described. This high-temperature sample changer enables efficient studies of reactions that are slow relative to the timescale of the X-ray scattering measurements by allowing up to 18 samples to be probed at the same temperature in parallel. This significantly enhances the throughput ofin situX-ray scattering studies as the sample changer effectively facilitates systematic studies that compare different reaction parameters (e.g.concentration, precursor, composition, additives), reference samples (e.g.background, pure precursors) and replicates (to demonstrate reproducibility) with enhanced consistency afforded by the quasi-simultaneous nature of the measurements. The large sample volumes, compared with those typically used for X-ray scattering measurements, are on a similar scale to those in the laboratory, making the results more directly comparable.

Chemistry↗

Exceptional fracture toughness of CrCoNi-based medium- and high-entropy alloys at 20 kelvin

Medium- and high-entropy alloys based on the CrCoNi-system have been shown to display outstanding strength, tensile ductility and fracture toughness (damage-tolerance properties), especially at cryogenic temperatures. Here we examine the J Ic and (back-calculated) K JIc fracture toughness values of the face-centered cubic, equiatomic CrCoNi and CrMnFeCoNi alloys at 20 K. At flow stress values of ~1.5 GPa, crack-initiation K JIc toughnesses were found to be exceptionally high, respectively 235 and 415 MPa√m for CrMnFeCoNi and CrCoNi, with the latter displaying a crack-growth toughness K ss exceeding 540 MPa√m after 2.25 mm of stable cracking, which to our knowledge is the highest such value ever reported. Characterization of the crack-tip regions in CrCoNi by scanning electron and transmission electron microscopy reveal deformation structures at 20 K that are quite distinct from those at higher temperatures and involve heterogeneous nucleation, but restricted growth, of stacking faults and fine nanotwins, together with transformation to the hexagonal closed-packed phase. The coherent interfaces of these features can promote both the arrest and transmission of dislocations to generate respectively strength and ductility which strongly contributes to sustained strain hardening. Indeed, we believe that these nominally single-phase, concentrated solid-solution alloys develop their fracture resistance through a progressive synergy of deformation mechanisms, including dislocation glide, stacking-fault formation, nano-twinning and eventually in situ phase transformation, all of which serve to extend continuous strain hardening which simultaneously elevates strength and ductility (by delaying plastic instability), leading to truly exceptional resistance to fracture.

36 MATERIALS SCIENCE↗

Evaluation of Equiatomic CrMnFeCoNiCu System and Subsequent Derivation of a Non-Equiatomic MnFeCoNiCu Alloy

Investigation into non-equiatomic high-entropy alloys has grown in recent years due to questions about the role of entropy stabilization in forming single-phase solid solutions. Non-equiatomic alloys have been shown to retain the outstanding mechanical properties exhibited by their equiatomic counterparts and even improve electrical, thermal, and magnetic properties, albeit with relaxed composition bounds. However, much remains to understand the processing–structure–property relationships in all classes of so-called high-entropy alloys (HEAs). Here, we are motivated by the natural phenomena of crystal growth and equilibrium conditions to introduce a method of HEA development where controlled processing conditions determine the most probable and stable composition. This is demonstrated by cooling an equiatomic CrMnFeCoNiCu alloy from the melt steadily over 3 days (cooling rate ~4 °C/h). The result is an alloy containing large Cr-rich precipitates and an almost Cr-free matrix exhibiting compositions within the MnFeCoNiCu system (with trace amounts of Cr). From this juncture, it is argued that the most stable composition is within the CrMnFeCoNiCu system rather than the CrMnFeCoNi system. With further optimization and evaluation, a unique non-equiatomic alloy, Mn 17 Fe 21 Co 24 Ni 24 Cu 14 , is derived. The alloy solidifies and recrystallizes into a single-phase face-centered cubic (FCC) polycrystal. In addition to possible applications where Invar is currently utilized, this alloy can be used in fundamental studies that contrast its behavior with its equiatomic counterpart and shed light on the development of HEAs.

36 MATERIALS SCIENCE↗

In situ microstructural evolution in face-centered and body-centered cubic complex concentrated solid-solution alloys under heavy ion irradiation

This study characterizes the microstructural evolution of single-phase complex concentrated solid-solution alloy (CSA) compositions under heavy ion irradiation with the goal of evaluating mechanisms for CSA radiation tolerance in advanced fission systems. Three such alloys, Cr 18 Fe 27 Mn 27 Ni 28 , Cr 15 Fe 35 Mn 15 Ni 35 , and equimolar NbTaTiV, along with reference materials (pure Ni and E90 for the Cr-FeMnNi family and pure V for NbTaTiV) were irradiated at 50 K and 773 K with 1 MeV Kr ++ ions to various levels of displacements per atom (dpa) using in-situ transmission electron microscopy. Cryogenic irradiation resulted in small defect clusters and faulted dislocation loops as large as 12 nm in face-centered cubic (FCC) CSAs. With thermal diffusion suppressed at cryogenic temperatures, defect densities were lower in all CSAs than in their less compositionally complex reference materials indicating that point defect production is reduced during the displacement cascade stage. High temperature irradiation of the two FCC CSA resulted in the formation of interstitial dislocation loops which by 2 dpa grew to an average size of 27 nm in Cr 18 Fe 27 Mn 27 Ni 28 and 10 nm in Cr 15 Fe 35 Mn 15 Ni 35 . This difference in loop growth kinetics was attributed to the difference in Mn-content due to its effect on the nucleation rate by increasing vacancy mobility or reducing the stacking-fault energy.

36 MATERIALS SCIENCE↗

An energetic link between order and strength in metals: A nanocrystalline strength limit in high-entropy alloys and intermetallic compounds

The metallurgy and materials communities have long understood and exploited fundamental links between chemical and structural ordering in metallic solids to tailor their mechanical properties. We extend these ideas to include prediction of the nanocrystalline strength limit in high-entropy alloys and intermetallic compounds, where a breakdown occurs in the classical Hall-Petch strengthening behavior. The highest reported strength achievable through alloying has rapidly climbed and given rise to new classifications of materials with extraordinary properties, with a notable case being nanocrystalline metals. High-entropy alloys (chemically disordered, concentrated solid solutions) and intermetallic compounds are two boundary cases of how tailored order can be used to manipulate mechanical behavior. Here, we show that the complex electronic-structure mechanisms governing the peak strength of alloys and pure metals can be reduced to a few physically meaningful parameters based on their atomic arrangements and used – with no fitting parameters – to predict the maximum strength of these materials. This includes a generalized energy-based accounting for the degree of structural and chemical ordering that allows for rapid and reasonably accurate prediction of peak strength (validated in the nanocrystalline limit) as a function of temperature. Predictions of maximum strength based on the activation energy (with all materials properties derived from DFT calculations or experiments) for a stress-driven transition to an amorphous state is shown to accurately describe the breakdown in Hall-Petch behavior at the smallest crystallite sizes for pure metals, intermetallic compounds, high-entropy alloys, and metallic glasses. Further, this activation energy is also shown to be directly proportional to interstitial electronic charge density, which is a good predictor of ductility, stiffness (moduli), and phase stability in high-entropy alloys and solid metals generally. The proposed framework suggests the possibility of coupling ordering and intrinsic strength to mechanisms like dislocation nucleation, hydrogen embrittlement, and transport properties, such as through correlations between the activation energies for amorphization with stacking-fault and grain boundary energies. It additionally opens the prospect for greatly accelerated structural materials design and development to address materials challenges limiting more sustainable and efficient use of energy.

36 MATERIALS SCIENCE↗

Superior electrochemical performance and reduced heat generation in 3D printed vs. 2D tape-casted NMC622 electrodes

This study compares the charge storage mechanisms, thermodynamics behavior, ion transport, and heat generation in NMC622 electrodes fabricated using a novel 3D printing process and the conventional 2D tape casting process. First, potentiometric entropy measurements revealed that the charge storage mechanisms for both types of electrodes consisted of lithium deintercalation in a homogeneous solid solution of NMC622 followed by a transition from a hexagonal (H1) phase to another hexagonal (H2) phase through a monoclinic (M) phase. Both types of electrodes had similar thermodynamics behavior with overlapping entropic potential profiles. Furthermore, operando isothermal calorimetry at high C-rates indicated that the 3D printed electrodes featured larger specific capacity and better rate performance than the 2D tape-casted electrodes. The better performance of 3D printed electrodes was attributed to their larger electrode/electrolyte interfacial surface area and electrical conductivity as well as their faster lithium ion transport. As a result, the instantaneous heat generation rates were smaller in 3D printed electrodes than in 2D tape-casted electrodes, thus resulting in lower overall specific electrical energy and thermal energy dissipation per unit charge stored. Overall, additive manufacturing techniques offer great potential in producing electrodes with superior electrochemical performance and reduced heat generation for fast charging batteries.

25 ENERGY STORAGE↗

TEM Approaches for Microstructure-Informed Prediction of Mechanical Properties in Structural Alloys

Predicting the mechanical performance of structural alloys from their evolving microstructure remains a major challenge in materials science, particularly for nuclear structural materials, where irradiation-induced defects span multiple types and length scales and interact through complex mechanisms. The dispersed barrier hardening (DBH) [1] and Friedel–Kroupa–Hirsch (FKH) [2,3] models have been widely used to evaluate the hardening contributions of individual obstacles and to estimate tensile strength from quantified microstructures; however, when multiple size-dependent obstacles coexist and evolve, predicting temperature-dependent tensile strength becomes significantly more complex, and a fully consistent hardening model is still lacking. Transmission electron microscopy (TEM) plays a central role in refining hardening models and enabling predictive assessments of tensile strength evolution by providing quantitative characterization of dislocations, irradiation-induced defects (e.g., dislocation loops and cavities), precipitates, and grain structure (Fig. 1.). These experimentally measured defect densities are incorporated into physically based hardening models with size- and shape- dependent obstacle strengths [4], using root-sum-square superposition for obstacles of comparable strength and linear superposition for dissimilar ones [5]. In addition, recent advances in TEM [6-8], including high-resolution imaging, 4D-STEM strain mapping, EDS/EELS elemental analysis, and flash-polishing-based TEM specimen preparation and extraction-replica methods (Fig. 2), further improve the accuracy of microstructural quantification. By comparison with prior studies as well as our own results, we show that when TEM-derived microstructural information is carefully integrated with physically grounded hardening models, yield strength (or irradiation-induced hardening) measured at room temperature can be predicted with good quantitative agreement across multiple alloy classes. In-situ TEM combined with high-temperature mechanical testing represents an important next step for refining hardening models by directly probing dislocation–obstacle interactions across varying irradiation doses and temperatures [9]. Because the barrier strength factor (α) depends on both temperature and obstacle size, it should not be treated as a constant fitting parameter; rather, it must be explicitly evaluated to achieve physically meaningful predictions of mechanical behaviour at operating temperatures. This presentation therefore discusses why all strengthening contributions (e.g., Peierls stress, solid-solution strengthening, voids, bubbles, dislocation loops, dislocation lines, and grain boundaries) must be considered collectively, why appropriate superposition methods are essential when obstacles possess different barrier strength factors, how hardness measurements can be meaningfully related to tensile properties, and how TEM-derived microstructural information can be systematically incorporated into hardening models. More broadly, it outlines a pathway toward microstructure-informed prediction of mechanical properties and supports the goal of establishing science-based tools for evaluating structural materials in extreme environments [10].

Lin, Yan-Ru [ORNL] (ORCID:0000000339991473)↗

Nano-enhanced solid-state hydrogen storage: Balancing discovery and pragmatism for future energy solutions

Nanomaterials have revolutionized the battery industry by enhancing energy storage capacities and charging speeds, and their application in hydrogen (H 2 ) storage likewise holds strong potential, though with distinct challenges and mechanisms. H 2 is a crucial future zero-carbon energy vector given its high gravimetric energy density, which far exceeds that of liquid hydrocarbons. However, its low volumetric energy density in gaseous form currently requires storage under high pressure or at low temperature. This review critically examines the current and prospective landscapes of solid-state H 2 storage technologies, with a focus on pragmatic integration of advanced materials such as metal-organic frameworks (MOFs), magnesium-based hybrids, and novel sorbents into future energy networks. These materials, enhanced by nanotechnology, could significantly improve the efficiency and capacity of H 2 storage systems by optimizing H 2 adsorption at the nanoscale and improving the kinetics of H 2 uptake and release. We discuss various H 2 storage mechanisms—physisorption, chemisorption, and the Kubas interaction—analyzing their impact on the energy efficiency and scalability of storage solutions. The review also addresses the potential of “smart MOFs”, single-atom catalyst-doped metal hydrides, MXenes and entropy-driven alloys to enhance the performance and broaden the application range of H 2 storage systems, stressing the need for innovative materials and system integration to satisfy future energy demands. High-throughput screening, combined with machine learning algorithms, is noted as a promising approach to identify patterns and predict the behavior of novel materials under various conditions, significantly reducing the time and cost associated with experimental trials. In closing, we discuss the increasing involvement of various companies in solid-state H 2 storage, particularly in prototype vehicles, from a techno-economic perspective. In conclusion, this forward-looking perspective underscores the necessity for ongoing material innovation and system optimization to meet the stringent energy demands and ambitious sustainability targets increasingly in demand.

25 ENERGY STORAGE↗

Developing reliable machine learning interatomic potential for Fe–Cr–Ni austenitic alloys

Gaining atomistic understanding of mechanical behavior of heat-resistant structural materials such as Fe–Cr–Ni-based alloys requires an approach with an accuracy close to density functional theory (DFT) that considers the intrinsic properties of the bulk lattice and important defects such as stacking faults, grain boundaries, and surfaces. This work aims to develop reliable machine learning interatomic potential (MLIAP) at cross-scale for Fe–Cr–Ni ternary alloys with a focus on the face-centered-cubic (fcc) solid solution structure. Leveraging the advantages of moment tensor potentials, which typically necessitate a relatively small training dataset and enable rapid calculations using the large-scale atomic/molecular massively parallel simulator package, we ensure the stability and accuracy of the trained potentials. Important defects such as stacking faults, grain boundaries, and surfaces for wide-range compositions are investigated. Structural, thermal, elastic, and defect properties are determined from molecular dynamics simulations comprising several thousand atoms, generated via canonical Monte Carlo simulations guided by the trained potential. The trained potential allows efficient atomic simulations of structural, thermal, and mechanical properties of fcc Fe–Cr–Ni solid solution alloys as a function of composition and temperature. Therefore, the MLIAP approach represents a major advancement from DFT calculations that are limited to small simulation sizes and traditional molecular dynamics simulations using relatively low accuracy potentials. Furthermore, this work outlines a practical foundation for further investigating the structural evolution and mechanical behavior of austenitic stainless steel and nickel-based alloys in a wide array of applications in extreme environments.

Crystal structure↗

A Materials Perspective on Direct Recycling of Lithium-Ion Batteries: Principles, Challenges and Opportunities

As the dominant means of energy storage technology today, the widespread deployment of lithium-ion batteries (LIBs) would inevitably generate countless spent batteries at their end of life. From the perspectives of environmental protection and resource sustainability, recycling is a necessary strategy to manage end-of-life LIBs. Compared with traditional hydrometallurgical and pyrometallurgical recycling methods, the emerging direct recycling technology, rejuvenating spent electrode materials via a non-destructive way, has attracted rising attention due to its energy efficient processes along with increased economic return and reduced CO 2 footprint. This review investigates the state-of-the-art direct recycling technologies based on effective relithiation through solid-state, aqueous, eutectic solution and ionic liquid mediums and thoroughly discusses the underlying regeneration mechanism of each method regarding different battery chemistries. It is concluded that direct regeneration can be a more energy-efficient, cost-effective, and sustainable way to recycle spent LIBs compared with traditional approaches. Additionally, it is also identified that the direct recycling technology is still in its infancy with several fundamental and technological hurdles such as efficient separation, binder removal and electrolyte recovery. Finally, in addressing these remaining challenges, this review proposes an outlook on potential technical avenues to accelerate the development of direct recycling toward industrial applications.

25 ENERGY STORAGE↗