Search Results (179)

Ammonia is indispensable to the fertilizer and chemical industries, yet its manufacture still relies predominantly on the energy-intensive Haber–Bosch process operated at 400–500 °C and 150–250 bar, with a substantial carbon footprint. Single-atom catalysts (SACs) and sub-nanometric clusters have recently emerged as promising alternatives for thermocatalytic ammonia synthesis under milder conditions because they maximize metal utilization and enable precise control of the active site environment. This review first summarizes how the transition from conventional Fe and Ru nanoparticles to isolated or few-atom sites fundamentally alters the kinetic landscape, favoring associative N₂ activation pathways that lower apparent activation energies and alleviate H₂ poisoning. We then discuss Ru-based SACs and SAAs supported on zeolites, carbons, ceria, and MXenes, highlighting how strong metal–support and promoter interactions, tandem single-atom/nanoparticle motifs, and alloying strategies tune N₂ and H₂ binding to deliver high NH₃ productivities at 200–400 °C and ≤30 bar. In parallel, we review emerging non-noble systems based on Fe and Co, including high-loading Fe–N₄ sites prepared via MOF-derived post-metal-replacement routes and Co single atoms or Co₂ clusters on N-doped carbons, which already rival or surpass Ru benchmarks under similar conditions. Collectively, these studies show that tailoring the number of atom metal sites, coordination, and support polarity around isolated metal sites provides a useful tool to mitigate some aspects of volcano and scaling-relation limitations, indicating that SACs could contribute to low-temperature ammonia synthesis when combined with appropriate process design. Full article

Diffusion-controlled processes exert an indispensable influence on the thermal processing and microstructural homogenization of β-titanium alloys containing multiple β-stabilizing elements. However, credible multicomponent diffusion kinetic data corresponding to the β-phase within the Ti–Zr–Ta ternary system remain inadequate. In this work, diffusion characteristics within the β single-phase domain of the Ti–Zr–Ta system were investigated using solid-state diffusion couples combined with a numerical inverse method. Twelve diffusion couples in total were synthesized and subjected to annealing treatments at 1373, 1423, and 1473 K, with the corresponding composition–distance distributions quantified by electron probe microanalysis (EPMA). The composition-dependent main interdiffusion coefficients were measured via the numerical inverse method embedded in the HitDIC computational platform, while the atomic mobility parameters corresponding to the β-phase were refined to replicate the experimental concentration distributions and diffusion trajectories across the studied temperature and composition intervals. The results reveal pronounced temperature and composition dependence of the main interdiffusion coefficients, and the diffusion rate of Zr is faster than that of Ta in the β phase. Full article

Water electrolysis is a key technology for sustainable hydrogen production and a cornerstone of future low-carbon energy systems. However, large-scale deployment is constrained not only by efficiency and cost, but increasingly by the sustainability and availability of materials used in electrocatalysts and membranes. This review provides a materials-centric assessment of state-of-the-art and emerging electrocatalysts for alkaline (AEL), proton exchange membrane (PEM), and solid oxide electrolysis (SOEC) technologies, emphasizing the interdependence of performance, durability, cost, and sustainability. Electrocatalyst activity and stability are linked to cell- and stack-level efficiency, energy demand, and the levelized cost of hydrogen. Life cycle assessment (LCA) and resource criticality analyses are integrated to quantify environmental impacts, supply risks, and recycling potential of key materials, including platinum group metals, nickel, rare earth elements, and ceramic oxides. Particular attention is given to recycling and circularity strategies, which are essential for mitigating material scarcity and reducing upstream emissions, especially in PEM electrolyzers. Emerging catalyst concepts such as single-atom catalysts, high-entropy alloys, and noble-metal-free systems are discussed as promising pathways to reduce critical material dependence. The review concludes by highlighting the need for integrated material–technology–system approaches to enable efficient, scalable, and truly sustainable hydrogen production. Full article

The structure and composition of a refractory Ni-containing CrMoNbTaVW high-entropy-alloy (HEA) thin film were investigated. The HEA thin film with a thickness of 5 μm was grown via conventional direct current magnetron sputtering from a multiple-elemental compound target. The Ni-containing HEA thin film with a Ni concentration of 3.6 at. % exhibits a single-phase body-centered cubic (BCC) crystal structure with a lattice parameter of a = 0.316 nm. The grains in the HEA thin film are columns, extended in the growth direction. They are not aligned exactly perpendicular to the substrate surface. The thin film grows in a polycrystalline structure with a tendency to preferred orientation or texture. Energy-dispersive X-ray analyses of the HEA thin film show near-equal atomic concentrations of Cr, Mo, Nb, Ta, V, and W elements in the range 15–17 at. % with almost uniform distribution. In contrast, Ni is not uniformly distributed in the film, and grains with a different Ni concentrations were observed. The defects observed in the HEA thin film are mainly single dislocations or an assembly of dislocations, which could be caused by residual stresses in the layer forming during the growth of the HEA thin film. Full article

Two cobalt alloys and one nickel alloy, containing Ta and C in similar atomic contents and either 5 or 10 wt.% Al, were cast. Their microstructures and their oxidation behaviors in air at 1200 °C over 50 h were investigated. All contained eutectic script-like TaC carbides and a dendritic matrix which was either single-phased (FCC) or double-phased (FCC + Co₃Al). The cobalt sample with 5 wt.% oxidized catastrophically, became thinner, lost all its TaC, and was covered by a thick oxide shell (outer CoO and inner mixture of CoO, CoAl₂O₄ and Ta-rich oxides). The two other alloys, Ni-based with 5 wt.% Al and Co-based with 10 wt.% Al, oxidized more slowly, with a mass gain kinetic slightly lower than that for chromia-forming alloys at 1200 °C and a continuous duplex oxide scale made of an outer MAl₂O₄ spinel and inner Al₂O₃ scales. This evidences the existence of two Al content thresholds, depending on the base element, that must be exceeded to obtain acceptable oxidation behavior. Full article

The pursuit of sustainable ammonia production has accelerated the development of electrocatalytic pathways capable of operating under ambient conditions with renewable electricity. Recent studies have revealed that the efficiency and selectivity of both electrochemical nitrogen reduction reaction (eNRR) and nitrate reduction reaction (eNO₃RR) are not governed solely by catalyst composition, but by the synergistic interplay among electrolyte identity, interfacial solvation structure, and catalyst architecture. Hydrated cations such as Li⁺ profoundly reshape the electric double layer, polarize interfacial water, and lower activation barriers for key proton–electron transfer steps, thereby redefining the electrolyte as an active promoter. Parallel advances in structural engineering, including alloying, heteroatom doping, controlled defect formation, and nanoscale morphological control, have enabled the optimization of intermediate adsorption energies while simultaneously suppressing competing hydrogen evolution. In addition, the emergence of metal–organic-framework (MOF)-derived single-atom catalysts has demonstrated that atomically dispersed transition-metal centers anchored within dynamically adaptable matrices can deliver exceptional Faradaic efficiencies, high turnover rates, and long-term operational durability. These developments highlight a unified strategy in which electrolyte–catalyst coupling, rational structural modification, and atomic-scale design principles converge to enable predictable and high-performance ammonia electrosynthesis. This review integrates mechanistic insights across these domains and outlines future directions for translating molecular-level understanding into scalable technologies for green ammonia production. Full article

With the wide application of Ni-Al high-temperature materials, the research on their performance has increasingly attracted attention. To further advance the development of Ni-Al high-temperature materials, it is necessary to conduct an in-depth analysis of the brittleness mechanism of Ni-Al intermetallic compounds and elucidate the fundamental nature of their brittleness. In this study, the tensile mechanical behavior and microscopic mechanism of single crystals NiAl (B2) and Ni₃Al (L1₂) at different temperatures were systematically studied by molecular dynamics simulations. It is revealed that although the mechanical properties of both NiAl and Ni₃Al degrade with increasing temperature, their deformation mechanisms exhibit fundamental differences. The high-temperature strength of NiAl is attributed to stable plastic flow dominated by 1/2 <111> screw dislocation. The early softening of Ni₃Al is associated with the formation of stacking fault formation, the phase transition to the HCP, and the slip of various incomplete dislocations (e.g., 1/6 <112> Shockley dislocation). Atomic strain analysis shows that regions of high strain exhibit a strong spatial correlation with the phase-transformed domains. This study reveals the distinct deformation mechanism of the two alloy phases at the atomic scale, providing a key theoretical basis for the rational selection of Ni-Al alloy in specific high-temperature applications. Full article

This study investigates the synergistic effects of Cr–Zr and Mn–Zr additions on the microstructural evolution and mechanical properties of Al–6 wt.%Cu alloys. Alloys were designed with solute concentrations positioned below, near, and above their maximum solubility limits, and were evaluated under as-cast, T4, and T6 heat treatment conditions. Mechanical testing revealed distinct behavioral trends depending on the heat treatment: the T4 heat treatment condition generally exhibited superior hardness and yield strength, whereas the T6 heat treatment condition resulted in a slight reduction in hardness but facilitated a significant recovery in tensile strength and structural stability, particularly in alloys designed near the solubility limit. To elucidate the crystallographic origins of these mechanical variations, X-ray diffraction analysis was conducted to monitor changes in lattice parameters, dislocation density, and micro-strain. The results showed that T4 heat treatment induced lattice contraction and a decrease in dislocation density, suggesting that the high strength under T4 heat treatment conditions arises from lattice distortion caused by supersaturated solute atoms. Conversely, T6 aging led to lattice relaxation approaching that of pure aluminum, yet simultaneously triggered a re-accumulation of dislocation density and micro-strain due to the coherency strain fields surrounding precipitates, which effectively impede dislocation motion. Therefore, rather than proposing a single, definitive optimization condition, this study aims to secure foundational data regarding the correlation between these microstructural descriptors and mechanical behavior, providing a guideline for balancing the strengthening contributions in transition metal-modified Al–Cu alloys. Full article

Atomic-scale strain is the basis of a material’s macroscopic deformation behavior. The current measure of atomic-scale strain in the form of the Green–Lagrange tensor loses its physical meaning beyond the yield point, as atomic neighborhoods undergo significant reconstructions. We have recently introduced a new atomic-scale strain measure, namely, atomic bond strain, through our study of bond behavior in multicomponent metallic glasses. Here, we apply this new strain measure to uniaxial tensile tests (simulated using molecular dynamics) of several representative single-crystal FCC (face-centered cubic) metals under varied strain rates. We show that this new strain measure displays remarkable near-linear correlation with stress, not only in the elastic regime, but also in the plastic regime where complex dislocation dynamics (nucleation, bursting, motion, annihilation, regeneration) and stress fluctuations take place. This suggests that the overall stress of the materials even in the plastic regime is predominantly determined by the degree of bond stretching among all atoms. This appears to contradict the common conceptions that the plastic flow stress of a crystalline material is governed by dislocation events involving only a small fraction of atoms around dislocations, and that the stress–strain relationship is highly non-linear for plastic deformation. The contradictions can be reconciled by considering the causal sequence: dislocation events alter bond stretching, and bond stretching directly determines the stress. This brings a novel insight into the nature of plastic deformation, owing to the newly introduced atomic bond strain. How well the near-linear correlation between the stress and the atomic bond strain holds in other materials (e.g., non-FCC single crystals, polycrystals, quasicrystals, elements, alloys, and compounds) is an intriguing and important topic for future investigation, following the example of this work. Full article

The thermodynamic instability and relatively low mechanical strength of γ/γ′ phase boundaries in Ni-based single-crystal superalloys compromise the service safety of these materials. The interfacial segregation behavior of alloying elements is expected to enhance the thermodynamic stability and mechanical strength of γ/γ′ phase boundaries. In the present research, first-principles computations grounded in density functional theory were performed to examine the unclarified cosegregation characteristics of W-Re/Cr solutes at the γ-Ni/γ′-Ni₃Al phase boundary, as well as the impacts of such cosegregation on interfacial formation heat and Griffith fracture work. The results indicated that Re and Cr atoms tend to segregate preferentially at the γ-L₁-3.52-cp site within the W-alloyed phase boundary. This phenomenon can be attributed to the attractive interactions between W and Re/Cr, along with the fact that this site exhibits the most negative segregation energy. The thermodynamic stability of W-Re and W-Cr cosegregated phase boundaries is significantly enhanced, being much higher than that of clean or W-segregated phase boundaries, which is ascribed to deeper pseudogaps at the Fermi level. Notably, the preferred fracture path remains in region-1 after cosegregation, as directly evidenced by its lower Griffith fracture work compared to region-2. This disparity is rationalized by charge density analysis, which reveals a pronounced charge accumulation and consequently stronger bonding in region-2. Our results may provide atomistic insights into the solute cosegregation behaviors and their interfacial strengthening and stabilizing effects, and also the interfacial composition manipulation of Ni-based single-crystal superalloys. Full article

Intermetallic alloys based on A15-type compounds, including cubic Ti₃Sb, attract increasing interest due to their tunable electronic properties and potential for surface-related functional applications. Here, the interaction of nitrogen with Ti₃Sb is systematically investigated using spin-polarized density functional theory within the GGA-PBE approximation. Nitrogen adsorption was analyzed on the Ti₃Sb (111), (100), and (110) surfaces by considering top, bridge, and hollow sites at different surface coverages. Low nitrogen coverage was found to minimize lateral adsorbate interactions, allowing reliable evaluation of single-atom adsorption energies. Among the studied configurations, nitrogen adsorption at the hollow site of the Ti₃Sb (111) surface is energetically most favorable. In addition, partial substitution of Ti or Sb atoms by nitrogen in Ti₃Sb supercells was examined to assess its effect on bulk electronic properties. Nitrogen incorporation leads to pronounced modifications of the electronic band structure, density of states, and local magnetic moments, with a strong dependence on crystallographic direction. The calculated results reveal distinct electronic anisotropies originating from direction-dependent band dispersion and associated effective carrier masses. These findings clarify the role of nitrogen in tailoring both surface and bulk electronic characteristics of Ti₃Sb and provide a theoretical basis for the targeted design of A15-type intermetallic materials for sensing, catalytic, and energy-related applications. Full article

CoCrNi medium-entropy alloys (MEAs) have emerged as a promising class of structural materials due to their exceptional strength–ductility synergy. However, the lack of composition-dependent predictive models severely hinders rational alloy design, forcing reliance on costly trial-and-error experimentation. This study develops a comprehensive theoretical model to predict the yield strength of single-phase face-centered-cubic (FCC) Co_(1-x-y)Cr_yNi_x MEAs by quantitatively evaluating the contributions of grain boundary and solid solution strengthening. The model demonstrates that increasing Cr content significantly enhances grain boundary strengthening through elevated shear modulus and Peierls stress, whereas Ni has a minimal effect. Solid solution strengthening, determined by the minimum resistance among Co–Cr, Co–Ni, and Cr–Ni atomic pairs, peaks at 1726.21 MPa for the composition Co₁₇Cr₆₄Ni₁₉. For equiatomic CoCrNi, theoretical yield strengths range from 1287.8 to 1575.4 MPa across grain sizes of 0.5–50 µm, showing excellent agreement with experimental results. This work provides a reliable, composition-dependent predictive framework that surpasses traditional trial-and-error methods, enabling efficient design of high-strength MEAs through targeted control of lattice distortion and elemental interactions. Full article

Microwave-Induced Hydrogen Plasma (MIHP) is introduced as a novel synthesis route for producing high-entropy carbides (HECs), offering an alternative to conventional mechanical alloying and/or sintering techniques. In this study, a representative HEC composition, ${\mathrm{MoNbTaVWC}}_5$, was successfully synthesized using MIHP processing at 200 Torr. The process employs microwave energy to generate hydrogen plasma to facilitate carbothermal reduction of metal oxide precursors. The plasma environment generates abundant reactive atomic hydrogen species, which enhance reaction spontaneity and promote efficient HEC formation. X-ray diffraction confirmed the formation of a single-phase rocksalt-type face-centered cubic structure. Scanning electron microscopy combined with energy-dispersive X-ray spectroscopy confirmed uniform elemental distribution within the synthesized microstructure. Nanoindentation measurements yielded hardness and elastic modulus values consistent with literature reports for similar compositions. X-ray photoelectron spectroscopy confirmed the chemical state of carbon to be primarily bonded with metals as carbides, with only minor oxygen present as metal-oxides. Raman spectroscopy performed over the 750–1900 ${\mathrm{cm}}^{-1}$ range yielded a featureless spectrum with no detectable D or G bands often observed for sp²-hybridized disordered carbon, graphite, or graphene materials. These results validate the structural and chemical purity of the synthesized HECs. This work aims to demonstrate the feasibility and reproducibility of MIHP as a synthesis method for HECs. Full article

Aiming at the drawbacks of the classic CoCrFeNi high-entropy alloy (HEA)—low room-temperature strength and softening above 600 °C, which fail to meet strict material requirements in high-end fields like aerospace—this study used the vacuum hot-pressing sintering process to prepare CoCrFeNiTa_x HEAs (x = 0, 0.5, 1.0, 1.5, 2.0 atom, designated as H4, Ta_0.5, Ta_1.0, Ta_1.5, Ta_2.0, respectively). This process effectively inhibits Ta segregation (a key issue in casting) and facilitates the presence uniform microstructures with relative density ≥ 96%, while this study systematically investigates a broader Ta content range (x = 0–2.0 atom) to quantify phase–property evolution, differing from prior works focusing on limited Ta content or casting/spark plasma sintering (SPS). Via X-ray diffraction (XRD), scanning electron microscopy–energy-dispersive spectroscopy (SEM-EDS), microhardness testing, and room-temperature compression experiments, Ta’s regulatory effect on the alloy’s microstructure and mechanical properties was systematically explored. Results show all alloys have a relative density ≥ 96%, verifying the preparation process’s effectiveness. H4 exhibits a single face-centered cubic (FCC) phase. Ta addition transforms it into a “FCC + hexagonal close-packed (HCP) Laves phase” dual-phase system. Mechanically, the alloy’s inner hardness (reflecting the intrinsic property of the material) increases from 280 HV to 1080 HV, the yield strength from 760 MPa to 1750 MPa, and maximum fracture strength reaches 2280 MPa, while plasticity drops to 12%. Its strengthening mainly comes from the combined action of Ta’s solid-solution strengthening (via lattice distortion hindering dislocation motion) and the Laves phase’s second-phase strengthening (further inhibiting dislocation slip). Full article

Al-Zn-Mg-Cu alloys are widely used as heat-treatable ultra-high-strength materials in aerospace structural applications. While conventional single-stage aging enables high strength, advanced performance demands call for precise microstructural control via multi-stage aging. In this study, we employ a combination of scanning transmission electron microscopy (STEM), energy-dispersive X-ray spectroscopy (EDS), and X-ray diffraction (XRD) to investigate the microstructural evolution and its correlation with mechanical properties of AA7150 aluminum alloy subjected to two-step aging treatments, following a 6 h pre-aging at 120 °C. Through atomic-scale STEM imaging along the [110]_Al zone axis, we systematically characterize the precipitation behavior of GPII zones, η′ phases, and equilibrium η phases both within the grains and at grain boundaries under varying secondary aging (SA) conditions. Our results reveal that increasing the SA temperature from 140 °C to 180 °C leads to coarsening and reduced number density of intragranular precipitates, while promoting the continuous and coarse precipitation of η phases along grain boundaries, accompanied by a widening of the precipitation-free zone (PFZ). Notably, SA at 160 °C induces the formation of fine, uniformly dispersed nanoscale η′ precipitates in the alloy, as confirmed by XRD phase analysis. Aging at this temperature markedly enhances the mechanical properties, achieving an ultimate tensile strength (UTS) of 613 MPa and a yield strength (YS) of 598 MPa, while presenting an exceptionally broad peak-aging plateau. Owing to this feature, a moderate extension of the SA duration does not reduce strength and can further improve ductility, increasing the elongation (EL) to 14.26%. These results demonstrate a novel two-step heat-treatment strategy that simultaneously achieves ultra-high strength and excellent ductility, highlighting the critical role of advanced electron microscopy in elucidating phase-transformation pathways that inform microstructure-guided alloy design and processing. Full article