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At least 163 records · Page 9

The stability of FeH x and hydrogen transport at Earth’s core mantle boundary

Iron hydride in Earth’s interior can be formed by the reaction between hydrous minerals (water) and iron. Studying iron hydride improves our understanding of hydrogen transportation in Earth’s interior. Our high-pressure experiments found that face-centered cubic (fcc) FeH x (x≤1) is stable up to 165 GPa, and our ab initio molecular dynamics simulations predicted that fcc FeH x transforms to a superionic state under lower mantle conditions. In the superionic state, H-ions in fcc FeH become highly diffusive-like fluids with a high diffusion coefficient of ~3.7 × 10 -4 cm 2 s -1 , which is comparable to that in the liquid Fe-H phase. The densities and melting temperatures of fcc FeH x were systematically calculated. Similar to superionic ice, the extra entropy of diffusive H-ions increases the melting temperature of fcc FeH. Further, the wide stability field of fcc FeH enables hydrogen transport into the outer core to create a potential hydrogen reservoir in Earth’s interior, leaving oxygen-rich patches (ORP) above the core mantle boundary (CMB).

58 GEOSCIENCES↗

Study of Stratus-Lowering Marine-Fog Events Observed During C-FOG

Two stratus lowering marine fog events observed on 28 September and 04 October 2018 during the Coastal Fog (C-Fog) field campaign that took place offshore of Eastern Canada during 1 September to 6 October 2018 are described. In-situ, profiling and remote sensing observations were made at selected land sites in eastern Newfoundland (NL) and Nova Scotia (NS) as well as aboard the research vessel (R/V) Hugh R. Sharp that cruised in adjoining coastal waters. Synoptic scale analysis showed that both fog episodes were an outcome of the interaction between synoptic-scale surface level low-pressure systems and a contiguous high-pressure system. At the same time, back trajectories revealed that the bulk of the fog layer is formed due to differential advection. Here, the diameter of the fog droplets at the surface gradually decreased from the centre of the fog layer to its leading/trailing edges. The bimodal fog droplet diameter distribution with peaks at 5-10 µm and 20-25 µm provided clues on droplet collision and coalescence processes. The observed difference between microphysical variables and droplet distribution between the two fog events and within same fog layer may have been governed by atmospheric boundary layer conditions (e.g., humidity conditions and turbulence) prevailed in the fog layer. Overall, it is concluded that the life cycle of observed stratus-lowering coastal-fog episodes is dependent on synoptic conditions as well as atmospheric boundary layer characteristics such as stability, cloud top cooling and entrainment.

54 ENVIRONMENTAL SCIENCES↗

The Kelvin–Helmholtz Instability at the Boundary of Relativistic Magnetized Jets

We study the linear stability of a planar interface separating two fluids in relative motion, focusing on conditions appropriate for the boundaries of relativistic jets. The jet is magnetically dominated, whereas the ambient wind is gas-pressure-dominated. We derive the most general form of the dispersion relation and provide an analytical approximation of its solution for an ambient sound speed much smaller than the jet Alfvén speed v A , as appropriate for realistic systems. The stability properties are chiefly determined by the angle ψ between the wavevector and the jet magnetic field. For ψ = π/2, magnetic tension plays no role, and our solution resembles the one of a gas-pressure-dominated jet. Here, only sub-Alfvénic jets are unstable ($0\lt {M}_{e}\equiv (v/{v}_{{\rm{A}}})\cos \theta \lt 1$ , where v is the shear velocity and θ the angle between the velocity and the wavevector). For ψ = 0, the free energy in the velocity shear needs to overcome the magnetic tension, and only super-Alfvénic jets are unstable ($1\lt {M}_{e}\lt \sqrt{{(1+{{\rm{\Gamma }}}_{w}^{2})/[1+({v}_{{\rm{A}}}/c)}^{2}{{\rm{\Gamma }}}_{w}^{2}]}$, with Γ w the wind adiabatic index). Our results have important implications for the propagation and emission of relativistic magnetized jets.

79 ASTRONOMY AND ASTROPHYSICS↗

Grain boundary energy control in zinc aluminate nanoceramics

This study investigates the grain boundary energy dependence on segregated dopants in nanocrystalline zinc aluminate ceramics. Atomistic simulations of Σ3 and Σ9 grain boundaries showed that trivalent ions of varying ionic radii [Sc 3+ (74.5 pm), In 3+ (80.0 pm), Y 3+ (90.0 pm), and Nd 3+ (98.3 pm)] have a tendency to segregate to both interfaces, with Y 3+ presenting the highest segregation potentials. The connection between segregation and the reduction of interfacial energies was explored by measuring the grain boundary energy on nanoceramics fabricated via high‐pressure spark plasma sintering (HP‐SPS) using differential scanning calorimetry (DSC). The results revealed that Y 3+ doping at 0.5 mol% reduces the grain boundary energy in zinc aluminate nanoceramics from 1.1–1.3 J/m 2 to 0.6–0.8 J/m 2 ; the range correlates with the observed size dependence of the excess energy, with higher values observed for the smaller grain sizes (∼17 nm). The noted decrease in interfacial energies for doped samples suggests it is indeed possible to alter the stability of zinc aluminate grain boundaries via dopant segregation.

36 MATERIALS SCIENCE↗

First-principles calculations for understanding microstructures and mechanical properties of co-sputtered Al alloys

Recent experimental studies show that co-sputtering solutes with Al, together, can refine columnar grain size around few tens of nanometers and promote the formation and enhance the stability of planar defects such as stacking faults (SFs) and grain boundaries (GBs) in Al alloys. These crystal defects and fine columnar grains result in high strength, enhanced strain hardening and thermal stability of Al alloys. Using first-principles density-functional theory (DFT) calculations, we studied the role of eleven solutes in tailoring kinetics and energetics of adatoms and clusters on Al {111} surface, stable and unstable stacking fault energies, and kinetic energy barriers for the migration of defects. The calculations show that most solutes can effectively refine columnar grain size by decreasing the diffusivity of adatoms and surface clusters. These solutes do not necessarily decrease the stacking fault energy of Al alloys, but reduce the formation energy of faulted surface clusters and increase the energy barriers for the recovery of faulted surface clusters. Correspondingly, the formation of SFs is kinetically promoted during sputtering. Furthermore, solutes are segregated into the core of Shockley partial dislocations and play a pinning effect on SFs, SF arrays and twin boundaries, enhancing the thermal stability of these crystal defects. These findings provide insights into the design of high-strength Al alloys for high-temperature applications.

36 MATERIALS SCIENCE↗

Single-Crystalline Ni-Rich LiNi x Mn y Co 1– x – y O 2 Cathode Materials: A Perspective

To drive electrical vehicles for long-range, the energy density of Li-ion batteries must be further enhanced, which requires high-energy cathode materials. Among them, Ni-rich LiNi x Mn y Co 1–x–y O 2 (x > 0.5, NMC) is one of the most promising candidates. However, traditional poly-crystal (PC) NMC materials, whose particles are secondary clusters consisting of many primary crystalline particles, are susceptible to pulverization along the inter grain/particle boundaries, resulting in poor cycle stability. Recently, single crystal (SC)-NMC cathodes are proposed as they are believed to have several merits such as high structural integrity, lower interface with electrolyte, and potentially better energy storage performance. Nevertheless, several queries, such as the merits of SC structure and the mechanism for their structure degradation, are still controversial and required to be addressed. Here, in this study, the synthesis parameters, properties, energy storage as well as safety of SC- and PC-NMC cathodes with various Ni contents are critically reviewed, for clarifying the merits and drawbacks of SC. Furthermore, the study focuses on the recent advances of insight mechanisms and strategies for stabilizing the structure/interface by doping, morphology engineering, surface coating, and composition tailoring. The remaining challenges, safety concerns, and perspectives to enhance the electrochemical performance of SC-NMC cathodes for electric vehicle application are followed.

25 ENERGY STORAGE↗

Effect of Co on twin formation and magnetic properties of Sm(Fe,Ti,V) 12 alloys

Transferring the excellent intrinsic magnetic properties of SmFe 12 -based compounds to their extrinsic properties remains the main challenge in the development of high-performance SmFe12-based permanent magnets. Twin formation is one of the reasons for the inability to achieve high coercivity and remanence. Here we have shown that the addition of Co in Sm(Fe 1-x Co x ) 10–11 M 1–2 alloys, where M=Ti and V, leads to an increase in twin density. Microstructural characterizations revealed that the atomic arrangement in the twin boundary changes depending on the stabilizing element, which directly influences the local intrinsic magnetic properties. Theoretical investigations showed that the critical grain size at which twin formation can be hindered by grain size reduction decreases when the stabilizer changes from V to Ti. Furthermore, this study shows that the alloy composition influences not only the intrinsic magnetic properties but also the twin formation energy and its grain size dependence, crucial for the design of SmFe12-based permanent magnets.

36 MATERIALS SCIENCE↗

Negative string tension of a higher-charge Schwinger model via digital quantum simulation

We study some properties of generalized global symmetry for the charge- q Schwinger model in the Hamiltonian formalism, which is the (1 + 1)D quantum electrodynamics with a charge- q Dirac fermion. This model has the |$\mathbb {Z}_q\, 1$| -form symmetry, which is a remnant of the electric |$U(1)\, 1$| -form symmetry in the pure Maxwell theory. It is known that, if we put the theory on closed space, then the Hilbert space is decomposed into q distinct sectors, called universes, and some states with higher energy density do not decay to the ground state due to the selection rule of the 1-form symmetry. Even with open boundaries, we can observe the stability of such states by seeing a negative string tension behavior, meaning that opposite charges repel each other. In order to see negative string tensions, the vacuum angle θ has to be large enough and the standard path-integral Monte Carlo method suffers from the sign problem. We develop a method based on the adiabatic state preparation to see this feature with digital quantum simulation and confirm it using a classical simulator of quantum devices. In particular, we measure the local energy density and see how it jumps between the inside and outside of the insertion of the probe charges. We explicitly see that the energy density inside is lower than that outside. This is a clear signature of the negative string tension.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

BSMV-mediated genome editing exhibits host-specific heritability: germline transmission in barley and somatic edits in Nicotiana benthamiana

Plant RNA virus–mediated guide RNA (gRNA) delivery represents a transformative advance in genome editing technologies. Unlike conventional transformation methods that rely on labor-intensive tissue culture and regeneration for each individual gRNA delivery, viral vectors can rapidly and systemically transmit gRNAs into pre-established Cas-expressing plants, providing an accelerated route for functional genomics and trait discovery directly in planta . However, key design parameters, including subgenomic promoter choice, transcript architecture, and their effects on viral fitness and editing outcomes, remain to be elucidated for most viral platforms. We developed five Barley stripe mosaic virus (BSMV) vectors, each with distinct subgenomic promoter elements to drive single gRNA expression. These were initially evaluated in Cas9-expressing transgenic Nicotiana benthamiana plants targeting the Phytoene desaturase ( PDS ) gene to compare their editing efficiencies. Single gRNAs expressed under the duplicated γb subgenomic promoter or when fused directly to the γb genome achieved the highest mutation frequencies (up to 90% at 60 days post-inoculation), whereas β1- and β2-driven sgRNAs produced delayed and reduced editing. Thus, promoter selection critically determines gRNA accumulation and the efficacy of BSMV-mediated genome editing. The top-performing design was then applied to Cas9-expressing barley ( Hordeum vulgare ) targeting HvCMF7 (conferring green-white variegation) and HvGW2.1 (impacts grain width and weight). BSMV spread systemically throughout barley, inducing somatic and heritable mutations at frequencies up to 100%, with virus-free edited progeny. In contrast, despite robust somatic editing in N. benthamiana, no heritable mutations were detected indicating species-dependent limitations in germline transmission. Our systematic comparison of subgenomic promoter architectures establishes clear design principles for optimizing viral vector–mediated delivery. Promoter choice and transcript structure critically shape editing efficiency and viral stability. The host-specific boundary for germline editing, defined by efficient heritable editing in barley but not N. benthamiana , highlights where BSMV offers advantages and where alternative vectors or hybrid strategies are required, guiding rational platform selection for diverse crop species and applications. Collectively, these findings establish BSMV as a promising next-generation vector for rapid, tissue culture–free, and transformation-independent genome editing in cereals and other recalcitrant monocots.

barley↗

Boundary conditions manipulation of polar vortex domains in BiFeO 3 membranes via phase-field simulations

Polar vortex domains have recently become an emergent research field due to the abundant physical phenomena and potential applications in high-density memories. Here, we explore the mechanisms of creating polar vortex domains in the BiFeO3 (BFO) membranes subjected to different boundary conditions using phase-field simulations. A major difference is that the vortex in membrane can be stabilized even under short-circuit electrical boundary conditions compared to vortex in other systems, such as thin film or superlattice. We found that (a) the formation of polar vortex domains at the membrane interior under bending is mainly driven by the reduction of elastic energy under short-circuit boundary condition, and the vortex chirality (namely, clockwise and counterclockwise) could be identified by n-shape and u-shape bending; (b) in the unbent open-circuit BFO membrane case, exotic trapezoid-shaped vortex nanodomains form at the terminations of 109 degrees domain walls (DWs) and partially charged 71 degrees DWs, which is driven by the local depolarization field and the interplay among electrostatic, elastic, and gradient and Landau energies. We also examine Kittel's law by establishing the dependence of vortex periods on the membrane thickness. Furthermore, these results give further understanding of the effect of boundary conditions on the formation of polar vortex domains, guiding experimental designs of vortex-based high-density memories.

36 MATERIALS SCIENCE↗

Stable, Ductile and Strong Ultrafine HT-9 Steels via Large Strain Machining

Beyond the current commercial materials, refining the grain size is among the proposed strategies to manufacture resilient materials for industrial applications demanding high resistance to severe environments. Here, large strain machining (LSM) was used to manufacture nanostructured HT-9 steel with enhanced thermal stability, mechanical properties, and ductility. Nanocrystalline HT-9 steels with different aspect rations are achieved. In-situ transmission electron microscopy annealing experiments demonstrated that the nanocrystalline grains have excellent thermal stability up to 700 °C with no additional elemental segregation on the grain boundaries other than the initial carbides, attributing the thermal stability of the LSM materials to the low dislocation densities and strains in the final microstructure. Nano-indentation and micro-tensile testing performed on the LSM material pre- and post-annealing demonstrated the possibility of tuning the material’s strength and ductility. The results expound on the possibility of manufacturing controlled nanocrystalline materials via a scalable and cost-effective method, albeit with additional fundamental understanding of the resultant morphology dependence on the LSM conditions.

36 MATERIALS SCIENCE↗

Thermal Stability of Nanocrystalline Gradient Inconel 718 Alloy

Gradient structures containing nanograins in the surface layer have been introduced into Inconel 718 (IN718) nickel-based alloy using the surface mechanical grinding treatment technique. The thermal stability of the gradient IN718 alloy was investigated. Annealing studies reveal that nanograins with a grain size smaller than 40 nm exhibited significantly better thermal stability than those with larger grain size. Transmission electron microscopy analyses reveal that the enhanced thermal stability was attributed to the formation of grain boundaries with low energy configurations. This study provides new insight on strategies to improve the thermal stability of nanocrystalline metals.

36 MATERIALS SCIENCE↗

Inertial dynamics of an interface with interfacial mass flux: Stability and flow fields’ structure, inertial stabilization mechanism, degeneracy of Landau’s solution, effect of energy fluctuations, and chemistry-induced instabilities

This work focuses on the long-standing problem of inertial dynamics of an interface with interfacial mass flux and reports new mechanisms for the interface stabilization and destabilization. The interface is a phase boundary separating fluids of different densities and having interfacial mass flux. To analyze the interface dynamics from a far field, we develop and apply the general matrix method to rigorously solve the boundary value problem involving the governing equations in the fluid bulk and the boundary conditions at the interface and at the outside boundaries of the domain. We find the fundamental solutions for the linearized system of equations and analyze the interplay of interface stability with flow fields’ structure by directly linking rigorous mathematical attributes to physical observables. We find that the interface is stable when the dynamics conserves the fluxes of mass, momentum, and energy; the stabilization is due to an inertial mechanism causing small oscillations of the interface velocity. In the classic Landau’s dynamics, the postulate of perfect constancy of the interface velocity leads to the development of Landau–Darrieus instability. This destabilization is also linked to the imbalance of the perturbed energy at the interface. The classic Landau’s solution is found to have degeneracy; lifting of the degeneracy may lead to singularity and self-similar dynamics. Our results compare well with traditional theories of combustion and propose new experiments to study the dynamics of the interface and the flow fields in combustible systems. We further conduct reactive molecular dynamics simulations to elucidate the complexity of chemical processes, to study the destabilizing effect of energy fluctuations on the interface stability, and to illustrate the chemistry-induced instabilities. In summary, we identify the extreme sensitivity of the interface dynamics to the interfacial boundary conditions, including the formal properties of fundamental solutions and the qualitative and quantitative properties of the flow fields. This provides new opportunities for studies, diagnostics, and control of multiphase flows in a broad range of processes in nature and technology.

42 ENGINEERING↗

Twinning Enhances Efficiencies of Metallic Catalysts toward Electrolytic Water Splitting

Twinning is demonstrated to be an effective way of enhancing efficiencies of metallic catalysts toward electrolytic water splitting. Dendritic Cu possessing dense coherent nanotwin (NT) boundaries (NTCu-5nm) is successfully prepared with an organic-assisted electrodeposition at high pulse current densities. NT boundaries significantly improve electrocatalytic efficiencies and stability of NTCu-5nm over nanocrystalline Cu (NCCu), reducing overpotentials at 10 mA cm -2 for the oxygen evolution reaction (OER) from 378 to 281 mV and from 235 to 88 mV for the hydrogen evolution reaction (HER), with a small chronoamperometric decay of 5% after 100 h continuous overall water splitting at an ultrahigh initial current density of 500 mA cm -2 , largely outperforming the large chronoamperometric decay of 27% for only 1 h operation of the NCCu//NCCu couple. The defective twin boundaries enable formation of active Cu III O 2 - at low overpotentials, thus enhancing OER performance. Furthermore, the synergistic geometric and electronic effects induced by the twin boundaries result in shifts in Gibbs free energies of hydrogen adsorption (ΔG H ) toward the apex of a volcano plot of exchange current density versus ΔG H , leading to the remarkable improvement in HER activity.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Scaling microstructural processes in the sintering of ionic ceramics

A multi-scale framework, combining a multiphase field formulation and large deformation mechanics, was developed as a stepping stone to perform the data analytics of the microstructural level kinetics of a sintering solid. Relevant microstructural information from this framework, such as grain, stress, and porosity statistics, was scaled up to describe the macroscopic level sintering kinetics. Here, the developed formulation was applied to describe the electric field assisted sintering of Y 2 O 3 . Microstructural inhomogeneities in a multi-granular solid result in the formation of a field of compressive stress networks, which interleave with low compression and weakly tensile regions, defining a scaffolding for sintering concentration regions to develop. A Poisson effect-induced lateral stress network is also naturally self-induced as a result of the mechanical constraints imposed by the sintering apparatus. For long sintering times, localized shear stresses enhancing mass flow along grain boundaries and internal surfaces develop. Three-sided pores are removed by either vacancy transport to the surrounding pores, or move towards the external surfaces through grain boundary diffusion. Four- and higher order-sided pores stabilize because an equal amount of vacancies are gained and lost through the connecting grain boundaries. Grain dewetting contributes to pore coalescence, suggesting that pore kinetics and grain growth are coupled and should be analyzed in concert. The combined sintering and grain growth kinetics define six regimes of sintering behavior: (1) T, the transient regime; (2) E$_Υ$, the surface energy dominated, early sintering regime, where the grain growth exponent, p = 1, and the stress concentration factor, $f$ ~ $1/\hat{ρ}^{4.6}$; (3) E S , the stress dominated, early sintering regime, where p = 1 and $f$ ~ $1/\hat{ρ}^{4}$; (4) I$_Υ$, the surface energy dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4.6}$; (5) I S , the stress dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4}$; and (6) L, the late sintering regime, where p = 3 and $f$ ~ 1. At the macroscopic level, the rapid densification and suppression of grain growth observed in the electric field assisted sintering process is a consequence of the compounding effects of the underlying stress-, transport-, and interfacial-energy-induced energy minimization kinetics, as predicted by the multi-scale framework.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A strain-driven thermotropic phase boundary in BaTiO 3 at room temperature by cycling compression

In BaTiO 3 single crystals, we observed a strain-driven phase transition from the tetragonal phase to the tetragonal-orthorhombic phase boundary which can be introduced by slow cycling compressions (a loading of up to 0.5 GPa, strain rate of 10 -4 s -1 , and 100 cycles) at room temperature. Different from the well-known tetragonal to cubic phase transition under stress (~2 GPa), it only takes place locally around bent 90° domain walls. The inhomogeneous local stress and electrical fields as well as the mobile point defect pinning effect contribute to the phase re-entrance. Through comparison experiments by in situ synchrotron x-ray diffraction, Raman scattering, and (scanning) transmission electron microscopy, we explored the phase transition mechanism. Based on that, we developed a mechanical method to obtain well-stabilized high-density thermotropic phase boundary structures (with tetragonal, orthorhombic, and bridging monoclinic phases) in BaTiO 3 for potential applications.

36 MATERIALS SCIENCE↗

The second-generation Shifted Boundary Method and its numerical analysis

Recently, the Shifted Boundary Method (SBM) was proposed within the class of unfitted (or immersed, or embedded) finite element methods. By reformulating the original boundary value problem over a surrogate (approximate) computational domain, the SBM avoids integration over cut cells and the associated problematic issues regarding numerical stability and matrix conditioning. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions. Hence the name of the method, that shifts the location and values of the boundary conditions. In this article, we present enhanced variational SBM formulations for the Poisson and Stokes problems with improved flexibility and robustness. These simplified variational forms allow to relax some of the assumptions required by the mathematical proofs of stability and convergence of earlier implementations. First, we show that these new SBM implementations can be proved asymptotically stable and convergent even without the rather restrictive assumption that the inner product between the normals to the true and surrogate boundaries is positive. Second, we show that it is not necessary to introduce a stabilization term involving the tangential derivatives of the solution at Dirichlet boundaries, therefore avoiding the calibration of an additional stabilization parameter. Finally, we prove enhanced L 2 -estimates without the cumbersome assumption – of earlier proofs – that the surrogate domain is convex. Instead we rely on a conventional assumption that the boundary of the true domain is smooth, which can also be replaced by requiring convexity of the true domain. The aforementioned improvements open the way to a more general and efficient implementation of the Shifted Boundary Method, particularly in complex three-dimensional geometries. We complement these theoretical developments with numerical experiments in two and three dimensions.

42 ENGINEERING↗