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At least 1,783 records · Page 99

High-frequency electrical behavior in V 3 O 5 thin films

Vanadium oxides are known for their metal–insulator transition (MIT), with V 3 O 5 being notable for its transition temperature exceeding room temperature. At about 430 K, this material shows a change in crystal symmetry accompanied with one order of magnitude increase in its electrical conductivity and alterations in its optical properties. Although the property changes during the MIT in V 3 O 5 are less pronounced than those observed in VO 2 , its transition temperature is 90 K higher, making it appealing for applications requiring elevated temperatures. In this article, the high-frequency characteristics were determined in a V 3 O 5 two-terminal device in the range from 5 to 35 GHz. The S-parameters showed that the return loss at room temperature was close to −1.5 dB, and the isolation between ports was approximately −50 dB. At temperatures above the metal–insulator transition, the isolation decreased to around −40 dB at 35 GHz. For S11 and S22, similar behavior was observed at room temperature, with a notable change in the S-parameter phase of the device. This behavior suggests that V 3 O 5 may function well as a capacitor because the considerable change in phase could control the flow of electrical signals in devices. This property also may be used for matching purposes, especially considering its response to temperature changes. Additionally, conductivity calculation from S-parameters shows a decrease of approximately two orders of magnitude at 500 K and one order of magnitude at 300 K compared to DC values. These findings highlight V 3 O 5 potential for integration into radio frequency devices that demand consistent performance in high-temperature environments.

36 MATERIALS SCIENCE↗

Conductivity space isotherm behavior in quantum anomalous Hall devices

The quantum Hall effect (QHE) has enhanced accessibility to measure and disseminate electrical units, owed in part to the recently redefined International System of Units in 2019. Graphene remains one of the preferred options to realize the ohm despite the limitations of high magnetic fields to produce a robust QHE. Topological insulators, on the other hand, show promise in providing quantized resistance via the quantum anomalous Hall effect, a phenomenon that removes the need for magnetic fields during operation. To optimize future devices for metrological applications, it is important to gain a better understanding of magnetically doped topological insulators like Cr-doped bismuth antimony telluride. The application of differential conductivity space analyses offers a more sensitive way to analyze the data and distinguish between 2D and 3D transport behaviors. This is particularly important in thin films, where the transition between 2D and 3D behavior can be subtle. The ability to confidently determine the dimensionality of the transport is crucial for selecting appropriate theoretical models for future device optimization. Furthermore, this work identifies variable range hopping as the dominant transport mechanism in the 2D regime using a rigorous statistical analysis (via the Bayes factor). These elements assist in the understanding of microscopic processes that govern charge transport in these materials.

Tran, N. T. M. [National Inst. of Standards and Te↗

Continuous plating/stripping behavior of solid-state lithium metal anode in a 3D ion-conductive framework

Significance Solid-state lithium metal anode possesses great promise owing to its high energy density and improved safety. This work introduces a strategy for constructing a 3D Li metal anode, which is hosted in a solid-state ion-conducting host and shows a safe and dendrite-free plating/stripping behavior. The host is based on a garnet-type ion-conductive framework and a bottom-deposited Cu current collector. The Li anode is plated within the solid garnet framework from the bottom Cu layer and shows a dendrite-free deposition behavior, effectively averting the dendrite penetration issue. Owing to the 3D ion-conductive host, the volume change and interface contact problem of the Li anode have been significantly mitigated, realizing a high-capacity and safe Li metal anode for solid-state high-energy-density batteries.

25 ENERGY STORAGE↗

Linear resistivity and Sachdev-Ye-Kitaev (SYK) spin liquid behavior in a quantum critical metal with spin-1/2 fermions

Significance In “Planckian metals,” electrons dissipate energy at the fastest possible rate allowed by the fundamental laws of quantum mechanics, resulting in a linear temperature dependence of their electrical resistivity. Although observed for a number of quantum materials, this phenomenon lacks a general theoretical understanding and is often considered as one of the prominent fundamental questions in condensed matter physics. Here, we show that Planckian dissipation and a behavior consistent with the “marginal Fermi liquid” phenomenology emerge in the quantum critical regime separating a Mott insulating spin glass and a Fermi liquid. By establishing this behavior in an explicit model solvable by state-of-the-art computational methods, our theory paves the way toward a deeper understanding of Planckian or “strange” metals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ionization behavior of nanoporous polyamide membranes

Escalating global water scarcity necessitates high-performance desalination membranes, for which fundamental understanding of structure–property–performance relationships is required. In this study, we comprehensively assess the ionization behavior of nanoporous polyamide selective layers in state-of-the-art nanofiltration (NF) membranes. In these films, residual carboxylic acids and amines influence permeability and selectivity by imparting hydrophilicity and ionizable moieties that can exclude coions. We utilize layered interfacial polymerization to prepare physically and chemically similar selective layers of controlled thickness. Additionally, we then demonstrate location-dependent ionization of carboxyl groups in NF polyamide films. Specifically, only surface carboxyl groups ionize under neutral pH, whereas interior carboxyl ionization requires pH >9. Conversely, amine ionization behaves invariably across the film. First-principles simulations reveal that the low permittivity of nanoconfined water drives the anomalous carboxyl ionization behavior. Furthermore, we report that interior carboxyl ionization could improve the water–salt permselectivity of NF membranes over fourfold, suggesting that interior charge density could be an important tool to enhance the selectivity of polyamide membranes. Our findings highlight the influence of nanoconfinement on membrane transport properties and provide enhanced fundamental understanding of ionization that could enable novel membrane design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluation of Corrosion Behavior of Various Fe- and Ni-Based Alloys in Molten Li 2 BeF 4 (FLiBe)

Reliable performance of structural alloys is essential for the successful implementation of Generation-IV fluoride salt–cooled high-temperature reactors (FHRs). Most FHR designs are considering molten salt (2LiF-BeF 2 ), or FLiBe, as a primary coolant or fuel carrier. The main corrosion mechanism for alloys exposed to molten fluoride salts is the selective dealloying of active alloying elements. Alloy composition has a significant effect on their high-temperature mechanical properties, but also affects their corrosion behavior. Although Hastelloy-N and its variants show good corrosion resistance compared to higher Cr-containing Ni- or Fe-based alloys, the mechanical properties of these alloys degrade quickly at temperatures above ~600°C. Twelve Ni-based or Fe-based alloys were selected due to their high temperature stability or their low Cr alloy composition and tested for their corrosion behavior in FLiBe. The results show that the mode and the extent of alloy degradation by selective dissolution mechanism corelates well with the overall alloy composition, and not just the concentration of active elements. It was found that there was good correlation between weight loss of the tested alloys and the ratio of major active elements (Cr, Mn) to that of the more noble alloying elements (Ni, Mo).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Modified Point-Kinetics Model for Neutron Precursors and Fission Product Behavior for Fluid-Fueled Molten Salt Reactors

Fluid-fueled nuclear reactors, such as molten salt reactors (MSRs), have recently gained significant interest. These advanced reactors represent a potential revolutionary shift in the implementation of nuclear power, and as a broad class of reactors, they have the potential to directly address many U.S. energy policy objectives. Fuel that is dissolved in the coolant requires methods to account for the birth, decay, and transport of fission products not only in the core but also throughout the loop and any auxiliary systems, such as off-gas, to which liquid fuel flows, gaseous products are carried, or solid particulates plate out. System models are particularly well suited to explore the wide range of phenomena that are associated with fluid-fueled systems, especially for safeguards analysis. However, before system dynamics can be explored, the compositions of fission products of the salt throughout the loop must be determined as they drive the dynamic behavior of a reactor.This paper describes the derivation of a modified point-kinetics model for obtaining a first-order approximation of the behavior of a salt-fueled system in which neutron precursors and fission products are born in the fuel-salt and transported outside the core. This paper also provides verification of the model using a steady-state analytic solution and provides additional cases exploring the response under transient cases. This model establishes a baseline model that can be used to explore the dynamic response of fluid-fueled reactors and to investigate important safeguards issues such as mass accountability of source terms. Here, the model is implemented in the Oak Ridge National Laboratory–developed, Modelica-based TRANSFORM library that was developed to investigate various aspects of advanced energy systems.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Extraction Behavior of Ln(III) ions by T2EHDGA/n-dodecane from Nitric acid and Sodium Nitrate Solutions

The diglycolamide extractant, T2EHDGA, has proven promising for the separation of lanthanides and minor actinides in high-level nuclear waste reprocessing. This neutral extractant has shown significant extraction capacity for HNO3 into the non-polar organic phase, along with hyper-stoichiometric nitrate dependence on extraction of trivalent f-elements. The transport behavior of T2EHDGA/n-dodecane toward trivalent lanthanides is not well understood. This work found a significant increase in distribution measurements for Eu(III) extracted from aqueous HNO3 media as compared to NaNO3. The extraction of Eu(III) from HNO3 results in a different thermodynamic product than predicted by classic solvent extraction of 3:1 ligand-metal complex as observed with NaNO3 in FTIR and UV-vis spectroscopy. Experimental distribution measurements in conjunction with the solvent extraction modeling program, SXLSQI, suggest participation of 1- to 2 HNO3 molecules in the Eu(III)/T2EHDGA complex when extracted from HNO3 media, indicative of a mechanism change responsible for the enhanced extraction behavior toward lanthanides in the presence of HNO3.

Campbell, Emily L.↗

Analysis of Dynamic Behavior of the Target and the Deuterium-Tritium Ice in Magnetic-Field Assisted Implosions

The use of strong magnetic fields to augment the output energy of inertial confinement fusion experiments at the National Ignition Facility is of high interest. It offers the potential of reducing electron thermal conduction and increasing hot-spot alpha heating with little to no change in hohlraum behavior. In these magnetically assisted ignition experiments, the ultimate goal is to add a B-field in the form of a pulse ranging from 25 to 60 T to a high-performing hohlraum implosion several microseconds before impingement of the laser beams. This requires eliminating metallic components in the target and replacing them with electrically nonconducting materials. However, the strong eddy currents generated by the rapidly increasing high B-field, which were calculated to be as high as 2000 K, can heat the hohlraum. Here in this paper, we examine the transient effects of this rapid temperature change on the behavior of the target as well as the fuel layer composed typically of deuterium and tritium. Using simulations and calculations for limiting case scenarios, we find that the effect of the heating is not restrictive toward the performance of the target or the quality of the deuterium-tritium ice.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SECULAR BEHAVIOR OF EXOPLANETS: SELF-CONSISTENCY AND COMPARISONS WITH THE PLANET-PLANET SCATTERING HYPOTHESIS

If mutual gravitational scattering among exoplanets occurs, then it may produce unique orbital properties. For example, two-planet systems that lie near the boundary between circulation and libration of their periapses could result if planet-planet scattering ejected a former third planet quickly, leaving one planet on an eccentric orbit and the other on a circular orbit. We first improve upon previous work that examined the apsidal behavior of known multiplanet systems by doubling the sample size and including observational uncertainties. This analysis recovers previous results that demonstrated that many systems lay on the apsidal boundary between libration and circulation. We then performed over 12,000 three-dimensional N-body simulations of hypothetical three-body systems that are unstable, but stabilize to two-body systems after an ejection. Using these synthetic two-planet systems, we test the planet-planet scattering hypothesis by comparing their apsidal behavior, over a range of viewing angles, to that of the observed systems and find that they are statistically consistent regardless of the multiplicity of the observed systems. Finally, we combine our results with previous studies to show that, from the sampled cases, the most likely planetary mass function prior to planet-planet scattering follows a power law with index -1.1. We find that this pre-scattering mass function predicts a mutual inclination frequency distribution that follows an exponential function with an index between -0.06 and -0.1.

79 ASTRONOMY AND ASTROPHYSICS↗

Detailed SHAPE and evolutionary behavior of the X-ray luminosity function of active galactic nuclei

We construct the rest-frame 2–10 keV intrinsic X-ray luminosity function (XLF) of active galactic nuclei (AGNs) from a combination of X-ray surveys from the all-sky Swift BAT survey to the Chandra Deep Field South. We use ∼3200 AGNs in our analysis, which covers six orders of magnitude in flux. The inclusion of XMM and Chandra COSMOS data has allowed us to investigate the detailed behavior of the XLF and evolution. In deriving our XLF, we take into account realistic AGN spectrum templates, absorption corrections, and probability density distributions in photometric redshift. We present an analytical expression for the overall behavior of the XLF in terms of the luminosity-dependent density evolution, smoothed two-power-law expressions in 11 redshift shells, three-segment power-law expression of the number density evolution in four luminosity classes, and binned XLF. We observe a sudden flattening of the low luminosity end slope of the XLF slope at z ≳0.6. Detailed structures of the AGN downsizing have also been revealed, where the number density curves have two clear breaks at all luminosity classes above log L{sub X}>43. The two-break structure is suggestive of two-phase AGN evolution, consisting of major merger triggering and secular processes.

79 ASTRONOMY AND ASTROPHYSICS↗

SENSITIVITY OF COSMIC-RAY PROTON SPECTRA TO THE LOW-WAVENUMBER BEHAVIOR OF THE 2D TURBULENCE POWER SPECTRUM

In this study, a novel ab initio cosmic ray (CR) modulation code that solves a set of stochastic transport equations equivalent to the Parker transport equation, and that uses output from a turbulence transport code as input for the diffusion tensor, is introduced. This code is benchmarked with a previous approach to ab initio modulation. The sensitivity of computed galactic CR proton spectra at Earth to assumptions made as to the low-wavenumber behavior of the two-dimensional (2D) turbulence power spectrum is investigated using perpendicular mean free path expressions derived from two different scattering theories. Constraints on the low-wavenumber behavior of the 2D power spectrum are inferred from the qualitative comparison of computed CR spectra with spacecraft observations at Earth. Another key difference from previous studies is that observed and inferred CR intensity spectra at 73 AU are used as boundary spectra instead of the usual local interstellar spectrum. Furthermore, the results presented here provide a tentative explanation as to the reason behind the unusually high galactic proton intensity spectra observed in 2009 during the recent unusual solar minimum.

79 ASTRONOMY AND ASTROPHYSICS↗

Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements

Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and the phonon density of states. These experimentally-derived quantities are valuable to benchmark first-principles theoretical predictions of harmonic and non-harmonic thermal behaviors using perturbation theory, ab initio molecular-dynamics, or Monte-Carlo simulations. In this study, we illustrate this analysis by computing the harmonic, dilational, and anharmonic contributions to the entropy, internal energy, and free energy of elemental aluminum and the ordered compound FeSi over a wide range of temperature. Our results agree well with previous data in the literature and provide an efficient approach to estimate anharmonic effects in materials.

thermal expansion↗

First-principles study of the nano-scaling effect on the electrochemical behavior in LiNi 0.5 Mn 1.5 O 4

Nano-scaling of electrode materials is often used in battery applications to enhance performance, particularly relating to rate capability. However, for the high-voltage spinel LiNi 0.5 Mn 1.5 O 4 conflicting results have been reported on the benefits of nano-scaling. In this study, we present first-principles calculations to investigate the effect of nano-scaling on LiNi 0.5 Mn 1.5 O 4 , specifically focusing on the roles and coupling between surface stability, cation ordering and phase behavior. We calculate and compare the surface energy for the low index facets (100), (110), and (111), and find that the most stable facet is dependent on the cation ordering at the surface layer. In this context, we predict a spontaneous surface reconstruction in the cation-ordered structure which leads to a deviation from the perfect surface cation ordering and results in an enhanced accessibility to solid solution behavior as a function of Li content. Our results imply that nano-scaling will be more beneficial for the cation-ordered structure, as compared to the disordered structure where the solid solution region is already intrinsically accessible for a broad range of Li concentrations.

25 ENERGY STORAGE↗

Bayesian inference of substrate properties from film behavior

We demonstrate that by observing the behavior of a film deposited on a substrate, certain features of the substrate may be inferred with quantified uncertainty using Bayesian methods. We carry out this demonstration on an illustrative film/substrate model where the substrate is a Gaussian random field and the film is a two-component mixture that obeys the Cahn–Hilliard equation. We construct a stochastic reduced order model to describe the film/substrate interaction and use it to infer substrate properties from film behavior. This quantitative inference strategy may be adapted to other film/substrate systems.

36 MATERIALS SCIENCE↗

Mn-induced spin glass behavior in metallic Ir 3 Sn 7-x Mn x

Transition metal stannides are usually semiconductors with a narrow band gap. We report experimental investigation on metallic Ir 3 Sn 7– x Mn x ( x = 0 and 0.56). Single crystal x-ray diffraction refinement indicates that Ir 3 Sn 7– x Mn x crystals form a cubic structure (space group Im 3 - m ) with the lattice parameter a = 9.362(4) Å for x = 0 and 9.328(6) Å for x = 0.56. The electrical resistivity shows metallic behavior between 2 K and 300 K with T 2 dependence at T < 30 K for x = 0, reflecting the Fermi-liquid ground state. While Ir 3 Sn 7 exhibits weak diamagnetism, partial substitution of Sn by Mn results in spin glass behavior in Ir 3 Sn 7- x Mn x below T g ~ 13 K for x = 0.56. Remarkably, an upturn in the resistivity is observed in x = 0.56 below ~2 T g , suggesting strong spin fluctuation. This fluctuation is suppressed by the application of magnetic field, which is reflected in the observation of negative magnetoresistance. The unusual properties that emerge due to Mn doping are discussed.

Physics↗

Computational study of ignition behavior and hotspot dynamics of a potential class of aluminized explosives

The ignition behavior and hotspot dynamics of a potential class of aluminized energetic materials are studied computationally. The materials consist of HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) grains embedded in an aluminum matrix and, henceforth referred to as metal–matrix explosives (MMXs). For the analysis, two different MMXs, the soft MMX with a matrix of 1100 Al alloy and the hard MMX with a matrix of 7075 T651 Al alloy are considered. The thermo-mechanical response of the MMXs are computationally analyzed by subjecting them to monotonic impact loading using a Lagrangian cohesive finite element framework, with their ignition behavior analyzed through characterization of hotspots. For comparison, a polymer-bonded explosive (PBX) consisting of HMX and Estane is also analyzed under the same conditions. Here, the results show that the MMXs have significantly lower propensity for ignition and higher structural integrity than the PBX over the loading velocity range of 200–500 m s -1 .

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Anisotropic strength behavior of single-crystal TATB

High-rate strength behavior plays an important role in the shock initiation of high explosives, with plastic deformation serving to localize heat into hot spots and as a mechanochemical means to enhance reactivity. Recent simulations predict that detonation-like shocks produce highly reactive nanoscale shear bands in the layered crystalline explosive TATB (1,3,5-triamino-2,4,6-trinitrobenzene), but the thresholds leading to this response are poorly understood. We utilize molecular dynamics to simulate the high-rate compressive stress–strain response of TATB, with a focus on understanding flow behavior. Here, the dependence of strength on pressure and loading axis (crystal orientation) is explored. The deformation mechanisms fall broadly into two categories, with compression along crystal layers activating a buckling/twinning mode and compression normal to the layers producing nanoscale shear bands. Despite the complexity of the underlying mechanisms, the crystal exhibits relatively straightforward stress–strain curves. Most of the crystal orientations studied show rapid strain softening following the onset of yielding, which settles to a steady flow state. Trajectories are analyzed using five metrics for local states and structural order, but most of these metrics yield similar distributions for these deformation mechanisms. On the other hand, a recently proposed measure of intramolecular strain energy is found to most cleanly distinguish between these mechanisms, while also providing a plausible connection with mechanochemically accelerated decomposition kinetics. Localization of intramolecular strain energy is found to depend strongly on crystal orientation and pressure.

36 MATERIALS SCIENCE↗