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At least 253 records · Page 14

Rules for the crystallite size and dislocation density evolution in phases during α-ω transformation in Zr under high-pressure and severe plastic flow

The first in-situ X-ray diffraction (XRD) study of the evolution of the crystallite size and dislocation density in phases during plastic strain-induced phase transformation (PT) is performed utilizing α-ω PT in strongly pre-deformed commercially pure Zr as an important example. Rough diamond anvils (rough-DA) are introduced to intensify all occurring processes during heterogeneous compression of Zr in a diamond anvil cell (DAC). The main rule is found that during α-ω PT the crystallite size and dislocation density in ω-Zr depend solely on the volume fraction of ω-Zr and are independent of pressure, plastic strain tensor, its path, and initial nanostructure. Crystallite size in ω-Zr increases from 10 to 60 nm during the PT, while dislocation density reduces from 1.83×10 15 /m 2 to 0.6×10 15 /m 2 . Rough-DA produce a steady nanostructure in α-Zr before PT with smaller crystallite size and larger dislocation density than smooth-DA, leading to a reduction of the minimum pressure for α-ω PT to a record value 0.67 GPa, 9 times smaller than under hydrostatic loading and 5.1 times lower than the phase equilibrium pressure. In addition to strain, the kinetics of strain-induced PT unexpectedly depends on time. Also, strain-controlled part of kinetics is zero order, in contrast to the first-order kinetics with smooth-DA. The obtained results open a new window for understanding the mutual effects of nanostructure evolution and PT during severe plastic flow in various technological and natural processes. In conclusion, they may bring up economic strategies of producing nanocomposites and single-phase nanostructured materials with optimal properties.

Crystalline size↗

Power handling in a highly-radiative negative triangularity pilot plant

Abstract This work explores detailed power handling solutions for a class of high-field, highly-radiative negative triangularity (NT) reactors based around the MANTA concept (Rutherford et al 2024 Plasma Phys. Control. Fusion ). The divertor design is kept as simple as possible, opting for a standard divertor with standard leg length. FreeGS is used to create an equilibrium for the boundary region, prioritizing a short outer leg length of only ∼50 cm (∼40% of the minor radius). The UEDGE code package is used for the boundary plasma solution to track plasma temperatures and fluxes to the divertor targets. It is found that for P SOL = 25 MW and n sep = 0.96 × 10 20 m −3 , conditions consistent with initial core transport modeling, little additional power mitigation is necessary. For a fixed impurity fraction of just 0.13% Ne in the plasma, the peak heat flux density at the more heavily loaded outer targets falls to 7.8 MW m −2 , while the electron temperature T e remains just under 5 eV. Scans around the parameter space reveal that even at densities lower than in the primary operating scenario, P SOL can be increased up to 50 MW, so long as a slightly higher fraction of extrinsic radiator is used. With less than 1% neon (Ne) impurity content, the divertor still experiences less than 10 MW m −2 at the outer target. Design of the plasma-facing components includes a close-fitting vacuum vessel with a tungsten inner surface as well as FLiBe-carrying cooling channels fashioned into the VV wall directly behind the divertor targets. For the seeded heat flux profile, Ansys Fluent heat transfer simulations estimate that the outer target temperature remains at just below 1550 ∘ C. Initial scoping of advanced divertor designs shows that for an X-divertor, detachment of the outer target becomes much simpler, and plasma fluxes to the targets drop considerably with only 0.01% Ne content.

Miller, M. A. (ORCID:0000000265406533)↗

Spillway preheating

In traditional models only an order one fraction of energy is transferred from the inflaton to radiation through nonperturbative resonance production in preheating immediately after inflation, due to backreaction effects. We propose a particle production mechanism that could improve the depletion of the inflaton energy density by up to four orders of magnitude. The improvement comes from the fast perturbative decays of resonantly produced daughter particles. They act as a “spillway” to drain these daughter particles, reducing their backreaction on the inflaton and keeping the resonant production effective for a longer period. Thus we dub the scenario “spillway preheating”. We also show that the fraction of energy density remaining in the inflaton has a simple inverse power-law scaling in the scenario. In general, spillway preheating is a much more efficient energy dissipation mechanism, which may have other applications in model building for particle physics.

79 ASTRONOMY AND ASTROPHYSICS↗

Dust and gas absorption in the high mass X-ray binary IGR J16318-4848

With an absorption column density on the order of 10 24 cm -2 , IGR J16318-4848 is one of the most extreme cases of a highly obscured high mass X-ray binary. In addition to the overall continuum absorption, the source spectrum exhibits a strong iron and nickel fluorescence line complex at 6.4 keV. Previous empirical modeling of these features and comparison with radiative transfer simulations raised questions about the structure and covering fraction of the absorber and the profile of the fluorescence lines. We aim at a self-consistent description of the continuum absorption, the absorption edges, and the fluorescence lines to constrain the properties of the absorbing material, such as ionization structure and geometry. We further investigate the effects of dust absorption on the observed spectra and the possibility of fluorescence emission from dust grains. We used XMM-Newton and NuSTAR spectra to first empirically constrain the incident continuum and fluorescence lines. Next we used XSTAR to construct a customized photoionization model where we vary the ionization parameter, column density, and covering fraction. In the third step we modeled the absorption and fluorescence in a dusty olivine absorber and employed both a simple analytical model for the fluorescence line emission and a Monte Carlo simulation of radiative transfer that generates line fluxes, which are very close to the observational data. Our empirical spectral modeling is in agreement with previous works. Our second model, the single gas absorber does not describe the observational data. In particular, irrespective of the ionization state or column density of the absorber, a much higher covering fraction than previously estimated is needed to produce the strong fluorescence lines and the large continuum absorption. A dusty, spherical absorber (modeled as consisting of olivine dust, although the nature of dust cannot be constrained) is able to produce the observed continuum absorption and edges. A dense, dusty absorber in the direct vicinity of the source consisting of dust offers a consistent description of both the strong continuum absorption and the strong emission features in the X-ray spectrum of IGR J16318-4848. In particular, for low optical depth of individual grains, which is the case for typical volume densities and grain size distribution models, the dust will contribute significantly to the fluorescence emission.

79 ASTRONOMY AND ASTROPHYSICS↗

Synthesis of precipitation-strengthened Al-Sc, Al-Zr and Al-Sc-Zr alloys via selective laser melting of elemental powder blends

Selective laser melting is used to create Al-1.5Sc, Al-1.5Zr and Al-0.75Sc-0.75Zr (at.%) alloys from blends of elemental Al, Sc, and Zr powders. This study investigates elemental alloying elements (Sc and Zr) which are high-melting and highly reactive, unlike previous work which focused on more concentrated elemental additions of lower-melting, lower-reactivity Cu and Si to aluminum. High-speed in situ synchrotron x-ray imaging and diffraction show that the 20–30 μm Al, Sc, and Zr powders fully melt and sufficiently mix in the molten state to create, on solidification, a homogeneous distribution of primary, micron-size L12 precipitates (Al 3 Sc, Al 3 Zr, and Al 3 (Sc,Zr), respectively) and nucleate micron-size Al matrix grains, as confirmed by SEM imaging of cross-sections. Here, a second laser pass, simulating a realistic additive-manufacturing build condition, fully remelts the initial volume which shows, after solidification, the same Al 3 (Sc,Zr) L1 2 primary micro-precipitates and very fine Al grains. After aging at 300–400°C, the alloys show large increases in hardness, consistent with an exceptionally high number density (1.4 × 10 24 m –3 ) and volume fraction (2.5%) of secondary Al 3 (Sc,Zr) nano-precipitates with a Sc-rich core and Zr-rich shell, as measured via atom-probe tomography.

36 MATERIALS SCIENCE↗

Nuclear data uncertainty propagation applied to the versatile test reactor conceptual design

We report the Versatile Test Reactor (VTR) currently under development is a 300 MWth sodium-cooled fast reactor (SFR) fueled with ternary metal alloy fuel, which aims to accelerate the testing of advanced nuclear fuels, materials, instrumentation, and sensors in high flux environments that are necessary to license the next generation of advanced reactor concepts. To support the VTR design process, uncertainties associated with the nuclear data has been propagated through the reactor core neutronics calculation to global parameters of interest, such as the core multiplication factor, kinetic parameters, and various reactivity feedback coefficients, following the sensitivity based uncertainty propagation approach. By folding the sensitivity coefficients, separately computed by the generalized perturbation theory code PERSENT and Monte Carlo code Serpent 2, with the variance-covariance matrices from COMMARA-2.0, we obtain the reaction-wise, isotope-wise, and overall uncertainties for each response of interest due to nuclear data uncertainty. With Serpent 2, the statistical error of the uncertainty is obtained by propagating the statistical error of the sensitivity coefficients through the same process using a newly developed uncertainty propagation method. From both codes, the overall top uncertainty contributors are found to be the cross section of Fe-56 elastic scattering, Na-23 elastic scattering, and U 238 inelastic scattering. The large contributions of the Fe-56 elastic scattering cross sections to global parameters are due to its relatively large relative uncertainty of 5–10% in nuclear data and the large volume of Fe-containing reflector assemblies in the fairly compact VTR core design. Both codes agreed well for the overall uncertainty estimates of all responses of interest, except the delayed neutron fraction, prompt neutron generation time, and the coolant density feedback coefficient, where Serpent 2 yielded a much larger value than PERSENT due to the large statistical error of sensitivity coefficients. The calculated uncertainties are also compared to those associated with other SFR cores. Another outcome of this study is a variance-covariance matrix of reactivity coefficients, which can be used in the subsequent uncertainty propagation to the system level to investigate the impact of identified uncertainties on system responses in the safety analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A Comprehensive Machine Learning Model for Metal–Ligand Binding Prediction: Applications in Chemistry and Biology

A machine-learning (ML) model that predicts metal–ligand binding constants was developed using the open-source Chemprop software. The model was trained on over 30,000 experimental log K 1 values, which include both protonation and metal–ligand stability constants, comprising over 3500 ligands and 10 2 metal ions from 73 total elements, thus generalizing beyond existing limited approaches, which focus only on specific metals or ligand families. The best-performing model included a combination of SMILES-based molecular representations along with descriptors for the metal ion and experimental conditions. It had an external test R 2 value of 0.942, and MAE value of 0.834. A “SMILES-only” simpler version also produced accurate predictions and preserved the binding trends, serving as a quick and easily accessible alternative for users without computational expertise. The SMILES-only model performed comparably to density functional theory (DFT) calculations but utilized a fraction of the computational resources. The model was successfully applied across diverse domains, including bioinorganic chemistry, heavy metal remediation, and sensor development and demonstrated its effectiveness as a rapid and reliable screening tool for both academic and industrial uses.

Ligands↗

Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity

We design an advanced machine-learning (ML) model based on crystal graph convolutional neural network that is insensitive to volumes (i.e., scale) of the input crystal structures to discover novel quaternary chalcogenides, AMM'Q 3 (A/M/M' = alkali, alkaline earth, post-transition metals, lanthanides, and Q = chalcogens). These compounds are shown to possess ultralow lattice thermal conductivity (κ l ), a desired requirement for thermal-barrier coatings and thermoelectrics. Upon screening the thermodynamic stability of ~1 million compounds using the ML model iteratively and performing density-functional theory (DFT) calculations for a small fraction of compounds, we discover 99 compounds that are validated to be stable in DFT. Taking several DFT-stable compounds, we calculate their κ l using Peierls–Boltzmann transport equation, which reveals ultralow κ l (<2 Wm -1 K -1 at room temperature) due to their soft elasticity and strong phonon anharmonicity. Our work demonstrates the high efficiency of scale-invariant ML model in predicting novel compounds and presents experimental-research opportunities with these new compounds.

36 MATERIALS SCIENCE↗

Active Learning-driven Quantitative Synthesis-Structure-Property Relations for Improving Performance and Revealing Active Sites of Nitrogen-Doped Carbon for the Hydrogen Evolution Reaction

While quantitative structure-properties relations (QSPRs) have been developed successfully in multiple fields, catalyst synthesis affects structure and in turn performance, making simple QSPRs inadequate. Furthermore, catalysts often have multiple active sites preventing one from obtaining insights into structure-property relations. Here, we develop a data-driven quantitative synthesis-structure-property relation (QS2PRs) methodology to elucidate correlations between catalyst synthesis conditions, structural properties as well as observed performance and to provide fundamental insights into active sites and a systematic way to optimize practical catalysts. Here, we demonstrate the approach to the synthesis of nitrogen-doped catalysts (NDC) made via pyrolysis for the performance of the electrochemical hydrogen evolution reaction (HER), quantified by the onset potential and the current density. We determine crystallinity, nitrogen species type and fraction, surface area, and pore structure of the NDC’s using XRD, XPS, and BET characterization. We demonstrated that an active learning-based optimization combined with various elementary machine learning tools (regression, principal component analysis, partial least squares) can efficiently identify optimum pyrolysis conditions to tune structural characteristics and performance with concomitant savings in materials and experimental time. Unlike previous reports on the importance of pyridinic or graphitic nitrogen, we discover that the electrochemical performance is not driven by a single catalyst property; rather, it arises from a multivariate influence of nitrogen dopants, pore structure and disorder in the NDC materials. Identification of active sites can help mechanistic understanding and further catalyst improvement.

42 ENGINEERING↗

An analytic asymmetric-piston model for the impact of mode-1 shell asymmetry on ICF implosions

For many years, low mode asymmetry in inertially confined fusion (ICF) implosions has been recognized as a potential performance limiting factor, but analysis has been limited to using simulations and searching for data correlations. In this paper, an analytically solvable model based upon the simple picture of an asymmetric piston is presented. Asymmetry of the shell driving the implosion, as opposed to asymmetry in the hot-spot, is key to the model. The model provides a unifying framework for the action of mode-1 shell asymmetry and the resulting connections between various diagnostic signatures. A key variable in the model is the shell asymmetry fraction, f, which is related to the areal density variation of the shell surrounding the hot-spot. It is shown that f is simply related to the observed hot-spot mode-1 velocity and to the concept of residual energy in an implosion. The model presented in this paper yields explicit expressions for the hot-spot diameter, stagnation pressure, hot-spot energy, inertial confinement-time, Lawson parameter, hot-spot temperature, and fusion yield under the action of mode-1 asymmetry. Agreement is found between the theory scalings when compared to ICF implosion data from the National Ignition Facility and to large ensembles of detailed simulations, making the theory a useful tool for interpreting data. The theory provides a basis for setting tolerable limits on asymmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Stellarators with enhanced tritium confinement and edge radiation control

A stellarator design is described with the purpose of achieving three goals: (1) enhance the confinement time of tritium. (2) Have a sufficient density of high-Z impurities to radiate the thermal power escaping from the core while having an extremely low impurity density in the core. (3) Maintain a large fraction of the plasma in a burning plasma state with an optimal tritium fraction. Some features of this design could be used in tokamaks. Although having three confinement zones is natural for stellarators, it is not for tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Galaxy blending effects in deep imaging cosmic shear probes of cosmology

ABSTRACT Upcoming deep imaging surveys such as the Vera C. Rubin Observatory Legacy Survey of Space and Time will be confronted with challenges that come with increased depth. One of the leading systematic errors in deep surveys is the blending of objects due to higher surface density in the more crowded images; a considerable fraction of the galaxies which we hope to use for cosmology analyses will overlap each other on the observed sky. In order to investigate these challenges, we emulate blending in a mock catalogue consisting of galaxies at a depth equivalent to 1.3 yr of the full 10-yr Rubin Observatory that includes effects due to weak lensing, ground-based seeing, and the uncertainties due to extraction of catalogues from imaging data. The emulated catalogue indicates that approximately 12 per cent of the observed galaxies are ‘unrecognized’ blends that contain two or more objects but are detected as one. Using the positions and shears of half a billion distant galaxies, we compute shear–shear correlation functions after selecting tomographic samples in terms of both spectroscopic and photometric redshift bins. We examine the sensitivity of the cosmological parameter estimation to unrecognized blending employing both jackknife and analytical Gaussian covariance estimators. An ∼0.025 decrease in the derived structure growth parameter S8 = σ8(Ωm/0.3)0.5 is seen due to unrecognized blending in both tomographies with a slight additional bias for the photo-z-based tomography. This bias is greater than the 2σ statistical error in measuring S8.

79 ASTRONOMY AND ASTROPHYSICS↗

Basis light-front quantization for a chiral nucleon-pion Lagrangian

We present the first application of the basis light-front quantization method to a simple chiral model of the nucleon-pion system as a relativistic bound state for the physical proton. In this work, the light-front mass-squared matrix of the nucleon-pion system is obtained within a truncated basis. The mass and the corresponding light-front wave function (LFWF) of the proton are computed by numerical diagonalization of the resulting mass-squared matrix. With the boost-invariant LFWF, we calculate the probability density distribution of the pion's longitudinal momentum fraction and the Dirac form factor of the proton.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Topological Interface between Pfaffian and Anti-Pfaffian Order in $\textit{ν}$ = 5/2 Quantum Hall Effect

A recent thermal Hall experiment triggered renewed interest in the problem of $\textit{ν}$ = 5/2 quantum Hall effect, which motivated novel interpretations based on the formation of mesoscopic puddles made of Pfaffian and anti-Pfaffian topological orders. Here, we study an interface between the Pfaffian and anti-Pfaffian states, which may play crucial roles in thermal transport, by means of state-of-the-art, density-matrix renormalization group simulations. We demonstrate that an intrinsic electric dipole moment emerges at the interface, similar to the “$\textit{p–n}$” junction sandwiched between $\textit{N}$-type and $\textit{P}$-type semiconductor. Importantly, in this work we elucidate the topological origin of this dipole moment, whose formation is to counterbalance the mismatch of guiding-center Hall viscosity of bulk Pfaffian and anti-Pfaffian states. In addition, these results imply that the formation of a dipole moment could be helpful to stabilize the puddles made of Pfaffian and anti-Pfaffian states in experimental conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Altered Cardiac Energetics and Mitochondrial Dysfunction in Hypertrophic Cardiomyopathy

Background: Hypertrophic cardiomyopathy (HCM) is a complex disease partly explained by the effects of individual gene variants on sarcomeric protein biomechanics. At the cellular level, HCM mutations most commonly enhance force production, leading to higher energy demands. Despite significant advances in elucidating sarcomeric structure–function relationships, there is still much to be learned about the mechanisms that link altered cardiac energetics to HCM phenotypes. Here, we test the hypothesis that changes in cardiac energetics represent a common pathophysiologic pathway in HCM. Methods: We performed a comprehensive multiomics profile of the molecular (transcripts, metabolites, and complex lipids), ultrastructural, and functional components of HCM energetics using myocardial samples from 27 HCM patients and 13 normal controls (donor hearts). Results: Integrated omics analysis revealed alterations in a wide array of biochemical pathways with major dysregulation in fatty acid metabolism, reduction of acylcarnitines, and accumulation of free fatty acids. HCM hearts showed evidence of global energetic decompensation manifested by a decrease in high energy phosphate metabolites (ATP, ADP, and phosphocreatine) and a reduction in mitochondrial genes involved in creatine kinase and ATP synthesis. Accompanying these metabolic derangements, electron microscopy showed an increased fraction of severely damaged mitochondria with reduced cristae density, coinciding with reduced citrate synthase activity and mitochondrial oxidative respiration. These mitochondrial abnormalities were associated with elevated reactive oxygen species and reduced antioxidant defenses. However, despite significant mitochondrial injury, HCM hearts failed to upregulate mitophagic clearance. Conclusions: Overall, our findings suggest that perturbed metabolic signaling and mitochondrial dysfunction are common pathogenic mechanisms in patients with HCM. These results highlight potential new drug targets for attenuation of the clinical disease through improving metabolic function and reducing mitochondrial injury.

60 APPLIED LIFE SCIENCES↗

Geant4 Material Definition

In Geant4, materials are defined using elements (G4Element) and isotopes (G4Isotope), supporting both single-element compositions and multi-element molecules or mixtures (by mass fraction). Each material is characterized by a mandatory density condition and optional parameters, such as state, temperature, and pressure. To simplify material definition and ensure accuracy, the G4NistManager is recommended for retrieving elements and materials from the NIST Material Database. These features make material specification in Geant4 flexible, efficient and consistent for describing complex detector geometry descriptions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

BETO 2021 Peer Review - FCIC Task 6: High Temperature Conversion

The impacts of feedstock variability on pyrolysis processes are significant but poorly defined. Current engineering designs are based on empirical guidelines, useful only over a narrow range of feedstock properties. The objectives of this project are to (1) Develop science-based knowledge of how feedstock attributes and operational parameters impact pyrolysis process reliability and product quality; and (2) Build an experimental and computational toolset that predicts these outcomes, enabling processes to optimize reliability and product quality. Biomass is a complex feedstock. Controlling for and testing the effects of individual attributes is very challenging. This project couples multiscale experimentation and modeling to accurately capture the fundamental physics and chemistry of biomass flow and conversion behavior in feeding and pyrolysis reactor operations. Our focus is on pine residue attributes – anatomical fraction (bark, needles, wood), particle morphology (size/shape distribution, density, porosity), and chemical composition (extractives, biopolymers, alkali metals) – that impact product quality for downstream catalytic upgrading. Because detailed pyrolysis product characterization is limited, cutting-edge analytical techniques are being developed to reveal impactful product attributes. The tools and knowledge developed here will enable integrated pyrolysis-based processes that are more robust, flexible, and market-responsive with respect to feedstock variability.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Mobile Sorption-based Thermal Battery for Harvesting Low-Temperature Geothermal Energy

Around 20% of the total primary energy in the United States is consumed for thermal demands of buildings such as space cooling, dehumidification, and space heating (EIA 2018). Low-temperature geothermal energy is abundant and can effectively satisfy buildings’ thermal demands. However, low-temperature geothermal energy is underutilized because the energy density of geothermal fluid is too low to justify the costs associated with transporting it between existing geothermal resources and buildings. The mobile sorption-based thermal battery (MSTB) system has been developed using three-phase (i.e., vapor–liquid, solution–solid, crystal) sorption technology to harvest low-temperature heat and store it with a much higher energy density than the geothermal fluid. The energy density of salt crystals is over six times higher than geothermal fluid, which makes long-distance transportation of salt crystals economically feasible. Salt crystals can be used to dehumidify air or provide space cooling in buildings, which alleviates peak demand on the electricity grid by offsetting electricity use for these end uses. This helps improve the grid’s stability and resilience. High-energy storage density, fast crystallization, and dissolution of salt crystals are all critical to the viability and performance of the MSTB system. Therefore, the design and operation of MSTB systems need to ensure effective generation and dissolution of salt crystals inside the MSTB. To achieve this target, this seedling project developed an experimental apparatus for characterizing the crystallization and dissolution processes. The energy density and potential latent cooling capacity of the MSTB are also evaluated based on lab test results. The crystallization results showed that the generated lithium chloride hydrate crystals are fluffy, the crystallization process lasts about 50 min, and the maximum crystal fraction (i.e., the ratio of crystal mass to the mass in the MSTB) can be up to 51.1% of the total mass in the MSTB at a solution flow rate of 1.58 g/s. The dissolution results show that the salt crystals in the MSTB can be fully dissolved within 15–28 min, based on different test conditions. Reducing solution flow rate and cooling water temperature can achieve increased energy storage density and crystal fraction. While the increase in the discharge rate (i.e., latent cooling capacity for dehumidifying air) is achieved by increasing flow rate and temperature of inlet diluted solution, as well as by using a pump for internal solution circulation, the discharge rate increases by 38%, from 0.95 kW to 1.31 kW. Compared with increasing the inlet solution flow rate, power consumption of salt solution transportation can be reduced by using a pump for internal solution circulation. The crystallization test results also showed that the maximum energy storage density is 981.8 kJ/kg, and the maximum discharge rate of the dissolution tests is ≤1.79 kW. Both are above the target values of 900 kJ/kg and 1.75 kW) for this project. The work reported here proves the feasibility and advancement of the MSTB system, which is helpful to the further study and improvement of the MSTB system.

15 GEOTHERMAL ENERGY↗