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Results for “effective diffusivity”
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A snapshot of high-entropy alloy processing techniques and their effects on resulting mechanical properties
High-entropy alloys (HEAs) exhibit exceptional strength, corrosion resistance, and thermal stability, making them promising candidates for nuclear, aerospace, and other extreme applications. While most prior work has focused on compositional design, manufacturing techniques themselves can alter microstructure and mechanical properties as dramatically as alloy chemistry. This review compiles and compares the effects of processing routes—including arc melting, induction melting, mechanical alloying with spark plasma sintering, and additive manufacturing—on the structure and properties of HEAs. Quantitative comparisons highlight, for example, that SPS-processed alloys can achieve ∼20–45 % higher yield and tensile strength than arc-melted counterparts, while Bridgman solidification produces nearly single-crystal structures with elongation to failure exceeding 80 %. Additive manufacturing routes such as selective laser melting offer fine microstructures but also introduce anisotropy and porosity, leading to yield strengths spanning 100–600 MPa for the same composition. By synthesizing such results, this review provides actionable insight into how processing routes interact with HEA core effects (high entropy, lattice distortion, sluggish diffusion, and cocktail effect) to determine performance, thereby offering a practical guide for optimizing manufacturing strategies.
Microstructure investigations of temperature effect on Al-UMo diffusion couples irradiated by swift Xe ions
Post-irradiation examination (PIE) results of microstructure in irradiated Al-UMo diffusion couples are reported here. These diffusion couples were irradiated by 60 MeV Xe ions at four different temperatures up to approximately 5.5 × 10 17 ions/cm 2 peak ion fluence. An Al-UMo interaction layer (IL) was found to form at all four investigated temperatures. The IL is homogeneously amorphous when formed up to 150 °C. At 215 °C, the (U,Mo)Al 3 nanocrystalline precipitates form within the amorphous IL matrix. Kirkendall voids with prominent temperature dependence were observed in both the Al layer and its interface with the IL. On the other hand, Xe bubbles were found to form in UMo and Al-UMo IL with different morphology. These microstructure features were quantitatively measured and are reported to provide valuable references for understanding the irradiation behavior of UMo/Al dispersion fuel.
Impact of temperature variations on BISON predictions of Ag release in AGR-1 and AGR-2 experiments
Understanding and quantifying the release of fission products like silver (Ag) from TRistructural ISOtropic (TRISO) fuel particles is important to assess the safe operation of advanced high temperature reactors. Although the silicon carbide (SiC) layer of TRISO particles is effective as the main fission product barrier, Ag can be released from intact TRISO particles. A mechanistic model for the effective Ag diffusivity, D eff , was previously developed as a function of temperature and microstructure variables informed by atomistic modeling of Ag diffusivity on the mesoscale. Here in this study, we use this model to explore how experimental temperature uncertainties impact the overall predicted Ag release. This analysis shows that temperature uncertainties have a significant impact on the overall Ag release predictions. Furthermore, we show that the time average volume average temperature (TAVA) temperature is not an appropriate proxy for temperature histories to predict fission product release. We attribute this to the Arrhenius dependence of Ag diffusivity with respect to temperature. The detailed temperature histories, therefore, provide the most accurate results are are of most importance for modeling efforts. Overall, this work shows the importance of considering the experimental uncertainty of the temperature on computational predictions of fission product transport and release and the need for more accurate temperature histories from future experiments.
Volatile organic compound sensing based on coral rock-like ZnO
Highlights: • A coral rock-like ZnO with porous structure was successfully synthesized. • Coral rock-like ZnO realized the large gas response towards VOCs. • The porous structure may play an essential role in the surface sensing reaction. - Abstract: This work presented highly sensitive coral rock-like ZnO to investigate the sensing performances for volatile organic compounds (VOCs), including formaldehyde, methylbenzene, methanol and acetone. The coral rock-like ZnO with porous structure was synthesized using a solvothermal process and subsequent calcination. The gas response of the sensor based on the coral rock-like ZnO was reported for the four types of VOC vapors at different operating temperatures and gas concentrations. It was found that the fabricated sensor was sensitive to the four gases, revealing large gas response as well as fast response and recovery speed, which was ascribed to its distinctive porous nanostructure, resulting in adequate surface sensing reaction and effective gas diffusion.
A rationally designed polysulfide-trapping interface on the polymeric separator for high-energy Li–S batteries
A coating layer consisting of a layer of graphene oxide (GO) inserted in between two layers of multi-walled carbon nanotubes (MWCNT) forms a multifunctional polysulfide-trapping triple-interface on the polymeric separator for lithium–sulfur (Li–S) batteries. The top and bottom highly conductive MWCNT interfaces are able to physically inhibit polysulfide diffusion and effectively reutilize the trapped active material during cycling. The inserted ultrathin GO layer with negatively charged carboxyl groups, on the other hand, electrostatically repels the migrating polysulfide anions. The stacked GO sheets also extensively prolong the migration routes of the polysulfides. Additionally, the “buffer zones” interspersed within the triple-interface accommodate the migrating polysulfides. Thus, the sandwiched separators enable Li–S cells with a high-sulfur-loading (10 mg cm -2 ), high areal capacity (10.9 mA h cm -2 ), and stable cycling ability even though the coating layer is ultra-thin (~17 μm) and light-weight (~0.23 mg cm -2 ).
Computational simulation of asymmetric phase transformation in cracked Li₇La₃Zr₂O₁₂: Variant selection and chemo-mechanical implications
Coupling between microcracks and phase transformation in ion-conducting ceramics can jointly affect mechanical responses and ion transport. In this work we investigate the cubic-to-tetragonal phase transformation in Li₇La₃Zr₂O₁₂ in the presence of a microcrack under hydrostatic loading and quantify its implications for crack-tip stress concentration and Li-ion transport using phase-field and molecular dynamics simulations. The phase transformation exhibits a strong asymmetry between hydrostatic tension and compression. Under tension, the crack edge nucleates one tetragonal variant that amplifies the crack-tip stress intensity and promotes crack opening. Under compression, the crack tip nucleates a different tetragonal variant that enhances the stress-induced crack-closure tendency. Effective Li diffusivity analysis shows faster transport degradation under compression due to accelerated transformation kinetics, exposing a trade-off between mechanical stability and ionic conductivity. These results highlight the intertwined nature of cracking, phase transformation, and ionic transport in ion-conducting oxides and provide mechanistic insights into chemo-mechanical degradation of solid electrolytes.
Worldwide benchmarking of cost-effective radiometers for direct and diffuse irradiance
Solar energy projects can benefit from direct normal irradiance (DNI) and diffuse horizontal irradiance (DHI) measurements during all project phases. Several commercial measurement systems for DNI and DHI are available. Sun trackers with pyranometers and pyrheliometers can provide highly accurate measurements but are often impractical in solar energy applications. For less expensive and more robust sensors, it is often unclear which accuracy can be expected under a project site's specific atmospheric conditions. We address this challenge through our dedicated experimental comparison of relevant sensor systems (rotating shadowband irradiometer [short RSI], Delta-T SPN1, EKO MS-90, PyranoCam, Sunto CaptPro, Kipp & Zonen CSD3) at up to six sites worldwide. The RSI systems (rRMSD 3 to 8.6%, DNI; 4.8 to 7.6%, DHI) and PyranoCam (rRMSD 2.6 to 5.2%, DNI; 4.4 to 5.8%, DHI) exhibit similar error metrics and are the most accurate systems in the test. Delta-T SPN1 and EKO MS-90 (rRMSD 6.8 to 15%, DNI; 10.6 to 20.1%, DHI) but especially Kipp & Zonen CSD3 and Sunto CaptPro show significant deviations (rRMSD 17.7 to 20%, DNI; 33 to 58%, DHI). We evaluate the influence of relevant atmospheric parameters on the sensors' accuracies by a rather unique measurement setup. MS-90's DNI errors depend on DNI itself, with overestimations for low reference DNI. The deviations of SPN1's DHI and DNI measurements increase sharply in situations with high circumsolar irradiance. Also CaptPro and CSD3's increased measurement errors are related to circumsolar irradiance. For RSI and PyranoCam, only moderate influences on the measurements are identified, indicating a general applicability of these instruments.
Solid-State, Single-Ion Conducting, Polymer Blend Electrolytes with Enhanced Li + Conduction, Electrochemical Stability, and Limiting Current Density
The development of solid-state polymer electrolytes with high lithium conductivity is crucial to improve lithium-ion battery performance and ameliorate the safety challenges associated with current solvent-based electrolytes. Unfortunately, sluggish polymer segmental dynamics are known to constrain conductivity enhancements in solid-state polymer electrolyte systems, limiting overall performance. In this work, a glassy single-ion-conducting polymer, poly[lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate] (PLiMTFSI), was blended with a flexible polymer, poly(oligo-oxyethylene methyl ether methacrylate) (POEM), and the impact of PLiMTFSI molecular weight and ion concentration on the thermal and ion-conducting behavior of blend electrolytes was investigated. High ionic conductivities approaching 1 × 10 -2 S/cm at 150 °C were realized in this polymer blend electrolyte system as a result of decoupling Li + transport from polymer segmental dynamics. The decoupled ion transport was attributed to the packing frustration of the glassy PLiMTFSI – sufficient percolating free volume was generated to produce effective ion diffusion pathways. This decoupling was tunable as the ion transport could be altered from being closely coupled to the polymer segmental dynamics (Vogel–Tammann–Fulcher-like) to hopping (Arrhenius-like) by increasing the PLiMTFSI molecular weight and ion concentration. Moreover, the immobilized TFSI anion resulted in high Li + selectivity (Li + transference number = 0.9), high electrochemical stability (up to 4.7 V against Li + / Li), and limiting current density of 1.8 mA/cm 2 (electrolyte thickness = 0.05 cm). These features suggest that this single-ion-conducting, polymer blend electrolyte might be a promising alternative to a benchmark system – salt-doped polyethylene oxide. Moreover, the above characteristics can support the battery operation at higher voltages using energy-dense Li metal anodes, with faster charging rates and enhanced energy/power densities. Altogether, the results suggest that polymer chain packing frustration can be exploited to overcome the constraints of slow polymer segmental relaxations to achieve rapid and highly selective ion transport and enhanced performance in solid-state polymer electrolytes.
Li-Substituted Layered-Spinel Cathode Material for Sodium-Ion Batteries
The O 3 -type layered Na(Ni x Fe y Mn z )O 2 (0 < x, y, z < 1) cathode materials have attracted great interest in sodium ion batteries due to the abundance and cost of raw materials and their high specific capacities. However, the cycling stability and rate capability at high voltages (> 4.0 V) of these materials remain an issue. In this work, we successfully synthesized a Li-substituted layered-tunneled (O 3 -spinel) intergrowth cathode (LS-NFM) to address these issues. The remarkable structural compatibility and connectivity of the two phases were confirmed by X-ray diffraction (XRD), selected area electron diffraction (SAED), and high-resolution transmission electron microscopy (HRTEM). The LS-NFM electrode reached a discharge capacity of 96 mAh g -1 with a capacity retention of 86% after 100 cycles at a current rate of 100 mA g -1 in a voltage window of 2.0-4.2 V. Moreover, the LS-NFM cathode exhibited an enhanced rate capability in comparison to the undoped single-phased layered cathode (NFM). The enhanced rate capability of LS-NFM can be explained by the significantly increased effective Na + diffusivity measured by the galvanostatic intermittent titration technique (GITT) compared to the undoped control NFM cathode, which can be ascribed to the improved charge transport kinetics through shortened diffusion path by direct connection between the 3D channels in the spinel phase and 2D channels in the layered phase. The results from ex situ hard/soft X-ray adsorption spectroscopy (XAS) suggest that the capacity of the LS-NFM cathode is mainly associated with the Ni 2+ /Ni 4+ redox couple and slightly from the Fe 3+ /Fe 4+ redox couple. The voltage profile of the LS-NFM cathode exhibits a reversible plateau above 4.0 V, indicating great stability at high voltages and structural stabilization by the spinel phase. In addition to the substitution of various transition metals, or the modification of the stoichiometry of each transition metal, this study provides a new strategy to improve electrochemical performance of layered cathode materials for sodium ion batteries.
Constructing Bifunctional 3D Holey and Ultrathin CoP Nanosheets for Efficient Overall Water Splitting
Pursuing cost-effective water-splitting catalysts is still a significant scientific challenge to produce renewable fuels and chemicals from various renewable feedstocks. The construction of controllable binder-free nanostructures with self-standing holey and ultrathin nanosheets is one of the promising approaches. Herein, by employing a combination of the potentiodynamic mode of electrodeposition and low-temperature phosphidation, three-dimensional (3D) holey CoP ultrathin nanosheets are fabricated on a carbon cloth (PD-CoP UNSs/CC) as bifunctional catalysts. Electrochemical tests show that the PD-CoP UNSs/CC exhibits outstanding hydrogen evolution reaction performance at all pH values with overpotentials of 47, 90, and 51 mV to approach 10 mA cm –2 in acidic, neutral, and alkaline media, respectively. Meanwhile, only a low overpotential of 268 mV is required to drive 20 mA cm –2 for the oxygen evolution reaction in alkaline media. Cyclic voltammetry and impedance studies suggest the enhanced performance is mainly attributed to the unique 3D holey ultrathin nanosheets, which could increase the electrochemically active area, facilitate the release of gas bubbles from electrode surfaces, and improve effective electrolyte diffusion. This work suggests an efficient path to design and fabricate non-noble bifunctional electrocatalysts for water splitting at a large scale.
Simulations and Experiments Reveal Effect of Nanopores on Helium Diffusion in Quartz
The diffusion properties of noble gases in minerals are widely used to reconstruct the thermal histories of rocks. In this work, we combine density functional theory (DFT) calculations with laboratory experiments to investigate controls on helium diffusion in quartz. DFT calculations for perfect α-quartz predict substantially lower activation energies and frequency factors for helium diffusion than observed in laboratory experiments, especially in the [001] direction. These results imply that no helium could be retained in quartz at Earth surface temperatures, which conflicts with observations of partial cosmogenic 3 He retention over geologic time scales. Here, we implement a model of helium diffusion in α-quartz modulated by nanopore defects that disrupt energetically favorable diffusion pathways. In this model, we find that laboratory-determined diffusivities can be most closely reproduced when a helium atom encounters ~70 nanopore sites per million interstitial sites. The results of our model indicate that diffusion of helium in natural quartz, like other noble gases in other minerals, can be significantly modulated by extended defects.
Moist Energy Constraints on Surface Temperature Variance Under Climate Warming
Understanding the factors controlling surface temperature variance is crucial for predicting temperature extremes. Previous investigations have examined individual impacts of temperature advection and surface turbulent fluxes on temperature fluctuations. Here, we explore the constraints on temperature variance from the moist static energy (MSE) balance and introduce a new scaling relation that connects the generation of temperature variance through moist energy transport with its dissipation due to the net energetic forcing of the atmosphere. This theory is evaluated in an idealized aquaplanet model. We find that surface temperature variance is influenced by eddy (sensible) heat flux, MSE gradient, and the Clausius‐Clapeyron relation for evaporative cooling. Under global warming, the reduced temperature variance in the aquaplanet model is dominated by the weakening in eddy heat flux, but it is also affected by changes in evaporative cooling and MSE gradient, which may be more important in realistic, moisture‐limited regions over land.
Perivascular network segmentations derived from high-field MRI and their implications for perivascular and parenchymal mass transport in the rat brain
A custom segmentation workflow was applied to ex vivo high-field MR images of rat brains acquired following in vivo intraventricular contrast agent infusion to generate maps of the perivascular spaces (PVS). The resulting perivascular network segmentations enabled analysis of perivascular connections to the ventricles, parenchymal solute clearance, and dispersive solute transport within PVS. Numerous perivascular connections between the brain surface and the ventricles suggest the ventricles integrate into a PVS-mediated clearance system and raise the possibility of cerebrospinal fluid (CSF) return from the subarachnoid space to the ventricles via PVS. Assuming rapid solute exchange between the PVS and CSF spaces primarily by advection, the extensive perivascular network decreased the mean clearance distance from parenchyma to the nearest CSF compartment resulting in an over 21-fold reduction in the estimated diffusive clearance time scale, irrespective of solute diffusivity. This corresponds to an estimated diffusive clearance time scale under 10 min for amyloid-beta which suggests that the widespread distribution of PVS may render diffusion an effective parenchymal clearance mechanism. Additional analysis of oscillatory solute dispersion within PVS indicates that advection rather than dispersion is likely the primary transport mechanism for dissolved compounds greater than 66 kDa in the long (> 2 mm) perivascular segments identified here, although dispersion may be significant for smaller compounds in shorter perivascular segments.
Generation of mean flows in rotating anisotropic turbulence: The case of solar near-surface shear layer
Results from helioseismology indicate that the radial gradient of the rotation rate in the near-surface shear layer (NSSL) of the Sun is independent of latitude and radius. Theoretical models using the mean-field approach have been successful in explaining this property of the NSSL, while global direct or large-eddy magnetoconvection models have so far been unable to reproduce this. We investigate the reason for this discrepancy by measuring the mean flows, Reynolds stress, and turbulent transport coefficients under conditions mimicking those in the solar NSSL. Simulations with as few ingredients as possible to generate mean flows were studied. These ingredients are inhomogeneity due to boundaries, anisotropic turbulence, and rotation. The parameters of the simulations were chosen such that they matched the weakly rotationally constrained NSSL. The simulations probe locally Cartesian patches of the star at a given depth and latitude. The depth of the patch was varied by changing the rotation rate such that the resulting Coriolis numbers covered the same range as in the NSSL. We measured the turbulent transport coefficient relevant for the nondiffusive (Λ-effect) and diffusive (turbulent viscosity) parts of the Reynolds stress and compared them with predictions of current mean-field theories. A negative radial gradient of the mean flow is generated only at the equator where meridional flows are absent. At other latitudes, the meridional flow is comparable to the mean flow corresponding to differential rotation. We also find that the meridional components of the Reynolds stress cannot be ignored. Additionally, we find that the turbulent viscosity is quenched by rotation by about 50% from the surface to the bottom of the NSSL. Our local simulations do not validate the explanation for the generation of the NSSL from mean-field theory where meridional flows and stresses are neglected. However, the rotational dependence of the turbulent viscosity in our simulations agrees well with theoretical predictions. Moreover, our results agree qualitatively with global convection simulations in that an NSSL can only be obtained near the equator.
Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency, and practical improvements are introduced. In particular, we test a simple but efficient method of finite-size correction based on an accurate combination of twist averaging and density functional theory. Our diffusion quantum Monte Carlo results for lithium and aluminum, as examples of metallic systems, demonstrate excellent agreement between all of the approaches considered.
Structure and dynamics of hydrodynamically interacting finite-size Brownian particles in a spherical cavity: Spheres and cylinders
The structure and dynamics of confined suspensions of particles of arbitrary shape are of interest in multiple disciplines from biology to engineering. Theoretical studies are often limited by the complexity of long-range particle-particle and particle-wall forces, including many-body fluctuating hydrodynamic interactions. Here, we report a computational study on the diffusion of spherical and cylindrical particles confined in a spherical cavity. We rely on an immersed-boundary general geometry Ewald-like method to capture lubrication and long-range hydrodynamics and include appropriate non-slip conditions at the confining walls. A Chebyshev polynomial approximation is used to satisfy the fluctuation-dissipation theorem for the Brownian suspension. We explore how lubrication, long-range hydrodynamics, particle volume fraction, and shape affect the equilibrium structure and the diffusion of the particles. It is found that once the particle volume fraction is greater than 10%, the particles start to form layered aggregates that greatly influence particle dynamics. Hydrodynamic interactions strongly influence the particle diffusion by inducing spatially dependent short-time diffusion coefficients, stronger wall effects on the particle diffusion toward the walls, and a sub-diffusive regime-caused by crowding-in the long-time particle mobility. The level of asymmetry of the cylindrical particles considered here is enough to induce an orientational order in the layered structure, decreasing the diffusion rate and facilitating a transition to the crowded mobility regime at low particle concentrations. Our results offer fundamental insights into the diffusion and distribution of globular and fibrillar proteins inside cells.