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DOE OSTI2025

Advancing Sodium-Ion Battery Cathodes: A Low-Cost, Eco-Friendly Mechanofusion Route from TiO 2 Coating to Ti 4+ Doping

Layered oxide battery cathodes often require extra stabilization strategies, such as surface coating or doping, to mitigate side reactions and enhance longevity. Conventional methods such as aqueous deposition and atomic layer deposition are costly and environmentally unfriendly and even damage the original structure, especially for air-sensitive sodium-ion battery (SIB) cathodes. Herein, we introduce an all-dry mechanofusion technique that modifies hydroxide precursors with TiO 2 coating before sintering with a sodium source. Using advanced characterizations including X-ray diffraction, neutron diffraction, and solid-state nuclear magnetic resonance for structural insights, X-ray absorption spectroscopy to study metal valence states, and transmission X-ray microscopy for nanoscale visualization of nickel oxidation states, we verified that postsintering transforms TiO 2 surface coating into Ti doping, leading to improved Ni-oxidation homogeneity, modified charge compensation, and enhanced thermal stability. Electrochemical tests reveal superior performance in capacity retention, rate capability, and air stability for these modified cathodes, with pouch cells maintaining over 85% capacity after 650 cycles. This method presents a sustainable, cost-effective route for advanced SIB cathode development.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Multislice forward modeling of coherent surface scattering imaging on surface and interfacial structures

To study nanostructures on substrates, surface-sensitive reflection-geometry scattering techniques such as grazing incident small angle X-ray scattering are commonly used to yield an averaged statistical structural information of the surface sample. Grazing incidence geometry can probe the absolute three-dimensional structural morphology of the sample if a highly coherent beam is used. Coherent surface scattering imaging (CSSI) is a powerful yet non-invasive technique similar to coherent X-ray diffractive imaging (CDI) but performed at small angles and grazing-incidence reflection geometry. A challenge with CSSI is that conventional CDI reconstruction techniques cannot be directly applied to CSSI because the Fourier-transform-based forward models cannot reproduce the dynamical scattering phenomenon near the critical angle of total external reflection of the substrate-supported samples. To overcome this challenge, we have developed a multislice forward model which can successfully simulate the dynamical or multi-beam scattering generated from surface structures and the underlying substrate. The forward model is also demonstrated to be able to reconstruct an elongated 3D pattern from a single shot scattering image in the CSSI geometry through fast-performing CUDA-assisted PyTorch optimization with automatic differentiation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Migration Kinetics of Surface Ions in Oxygen-Deficient Perovskite During Topotactic Transitions

Oxygen diffusivity and surface exchange kinetics underpin the ionic, electronic, and catalytic functionalities of complex multivalent oxides. Towards understanding and controlling the kinetics of oxygen transport in emerging technologies, it is highly desirable to reveal the underlying lattice dynamics and ionic activities related to oxygen variation. In this study, the evolution of oxygen content is identified in real-time during the progress of a topotactic phase transition in La 0.7 Sr 0.3 MnO 3-δ epitaxial thin films, both at the surface and throughout the bulk. Using polarized neutron reflectometry, a quantitative depth profile of the oxygen content gradient is achieved, which, alongside atomic-resolution scanning transmission electron microscopy, uniquely reveals the formation of a novel structural phase near the surface. Surface-sensitive X-ray spectroscopies further confirm a significant change of the electronic structure accompanying the transition. The anisotropic features of this novel phase enable a distinct oxygen diffusion pathway in contrast to conventional observation of oxygen motion at moderate temperatures. The results provide insights furthering the design of solid oxygen ion conductors within the framework of topotactic phase transitions.

36 MATERIALS SCIENCE↗

NASA NTRS1973

On the design of wave digital filters with low sensitivity properties.

The wave digital filter patterned after doubly terminated maximum available power (MAP) networks by means of the Richard's transformation has been shown to have low-coefficient-sensitivity properties. This paper examines the exact nature of the relationship between the wave-digital-filter structure and the MAP networks and how the sensitivity property arises, which permits implementation of the digital structure with a lower coefficient word length than that possible with the conventional structures. The proper design procedure is specified and the nature of the unique complementary outputs is discussed. Finally, an example is considered which illustrates the design, the conversion techniques, and the low sensitivity properties.

Renner, K.↗

DOE OSTI2024

Measurement of jet substructure in boosted $t\overline{t}$ events with the ATLAS detector using 140 fb -1 of 13 TeV $pp$ collisions

Measurements of the substructure of top-quark jets are presented, using 140 fb -1 of 13 TeV pp collision data recorded with the ATLAS detector at the LHC. Top-quark jets reconstructed with the anti-k t algorithm with a radius parameter R = 1.0 are selected in top-quark pair ($t\overline{t}$) events where one top quark decays semileptonically and the other hadronically, or where both top quarks decay hadronically. The top-quark jets are required to have transverse momentum p T > 350 GeV, yielding large samples of data events with jet p T values between 350 and 600 GeV. One- and two-dimensional differential cross sections for eight substructure variables, defined using only the charged components of the jets, are measured in a particle-level phase space by correcting for the smearing and acceptance effects induced by the detector. The differential cross sections are compared with the predictions of several Monte Carlo simulations in which top-quark pair-production quantum chromodynamic matrix-element calculations at next-to-leading-order precision in the strong coupling constant α S are passed to leading-order parton shower and hadronization generators. The Monte Carlo predictions for measures of the broadness, and also the two-body structure, of the top-quark jets are found to be in good agreement with the measurements, while variables sensitive to the three-body structure of the top-quark jets exhibit some tension with the measured distributions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Angle-Selective Reflective Filters for Exclusion of Background Thermal Emission

Selective filtering of spectral and angular optical transmission has recently attracted a great deal of interest. While optical passband and stop-band spectral filters are already widely used, angle-selective transmission and reflection filtering represents a less than fully explored alternative. Nonetheless, this approach can be promising for several applications, including stray radiation minimization and background emission exclusion. In this work, a concept for angle-selective reflection filtering using guided-mode resonance coupling is proposed. Although guided-mode resonance structures are already used for spectral filtering, in this work, a variation of angle-selective reflection filtering using guided-mode resonance coupling is proposed. We investigate angle-dependent properties of such structures for potential use as angle-selective reflective filters. Furthermore, we utilize interference between diffraction modes to provide tunable selectivity with a sufficient angular width. Combining these structures with thermal emitters can exclude selected emission angles for spatially selective thermal emissivity reduction toward sensitive targets, as well as directionally selective emissivity exclusion for suppression of solar heating. We show a very large selective reduction of heat exchange by 99.77% between an engineered emitter and a distant receiver using just a single-groove grating and an emitting substrate in the emitter’s side. Also, we show a selective reduction of heat exchange by approximately 77% between an emitter covered by engineered sets of angle-selective reflective filters and a nearby sensitive target. The suggested angle-selective structure may have applications in excluding background thermal radiation, in particular, thermal emission reduction for daytime radiative cooling, sensitive IR telescope detectors, and high-fidelity thermoluminescent spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Simulating seawater intrusion in a complex coastal karst aquifer using an improved variable-density flow and solute transport–conduit flow process model

VDFST-CFP (variable-density flow and solute transport–conduit flow process) is a density-dependent discrete-continuum numerical model for simulating seawater intrusion in a dual-permeability coastal karst aquifer. A previous study (Xu and Hu 2017) simulates variable-density flow only in a single conduit, and studies the parameter sensitivities only in the horizontal case (2D domain as horizontal section) by the VDFST-CFP model. This paper focuses on the density-dependent vertical case (2D domain as vertical section) with two major improvements: 1) when implementing double-conduit networks in the domain, simulated intruded plumes in the porous medium are extended in the double-conduit scenario, compared to the single-conduit system; 2) by quantifying micro-textures on the conduit wall by the Goudar-Sonnad equation and considering macro-structures as local head loss. Sensitivity analysis shows that medium hydraulic conductivity, conduit diameter and effective porosity are important parameters for simulating seawater intrusion in the discrete-continuum system. On the other hand, rougher micro-structures and additional macro-structure components on the conduit wall would reduce the distance of seawater intrusion to the conduit system, but, rarely affect salinity distribution in the matrix. Compared to the equivalent mean roughness height, the new method (with more detailed description of structure) simulates seawater intrusion slightly landward in the conduit system. Here, the macro-structure measured by local head loss is more reasonable but needs further study on conduit flow. Xu and Hu (2017) Development of a discrete-continuum VDFST-CFP numerical model for simulating seawater intrusion to a coastal karst aquifer with a conduit system.

58 GEOSCIENCES↗

DOE OSTI2020

A high-temperature mixed potential CO gas sensor for in situ combustion control

An in situ, accurate and robust sensor that can sustain a high temperature of above 1000 °C is needed for on-site combustion monitoring because it can give real-time and local data to the control system to adjust the overall combustion efficiency. In this work, we find that nickel oxide (NiO) is a promising sensing material for CO which is a direct indicator of the status of the combustion process of a power plant. Under the conditions of 0.5–3% O 2 and 1000 °C, the fabricated yttrium-stabilized zirconia (YSZ)-based mixed potential sensor using porous NiO demonstrates good sensitivity to CO, showing a signal as high as 36 mV to 1000 ppm CO. The effects of gas transport, structure and geometry of the NiO electrode on the sensing performance are studied. Results show that fast gas transport is much beneficial to improved sensitivity. NiO having a porous structure is much more sensitive to CO than that having a dense structure. But the t90 (time to achieve 90% final signal magnitude) of the former is much longer due to slower gas diffusion inside the pores. It's worth noting that the NiO sensor exhibits a positive relationship with the CO content, opposite to other reported results of mixed potential sensors to detect CO. We find that this might be due to the electrochemical reduction, instead of oxidation of CO during the interaction with NiO at 1000 °C. Selectivity tests on how CO 2 , CH 4 and steam affect CO sensing are also demonstrated. NiO is insensitive to even 10% CO 2 . CH 4 does not shift the average value of the CO sensing response. However, it makes the sensing signal fluctuate more intensively. 2% steam exerts a great influence on NiO sensitivity to CO: it magnifies the sensitivity of the porous NiO electrode to a low CO range of 0–100 ppm, but inhibits its sensitivity to a CO range of 100 ppm to 1000 ppm. Lastly, an 11 day stability test demonstrates the promising stability property of the proposed NiO-based YSZ sensor.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2024

Ultrafast high-harmonic spectroscopy of solids

High-harmonic spectroscopy, an ultrafast all-optical technique initially conceptualized in atomic and molecular systems, has now emerged as a powerful platform for studying the structure and dynamics of condensed matter. Unlike that in the gas phase, solid-state high-harmonic generation relies on the fundamental response from high atomic density and periodicity, leading to interband transitions and coherent driving of electrons and holes in their respective bands. These mechanisms make high-harmonic spectroscopy particularly sensitive to the electronic band structure, topological properties and many-body correlations in condensed media. An advantage of high-harmonic spectroscopy over other spectroscopic methods is its ability to probe ultrafast phenomena, capturing femto- to attosecond dynamics of multi-band and strongly correlated electron interactions in solids. Furthermore, in this Review, we discuss the latest experimental and theoretical advances in ultrafast high-harmonic spectroscopy of solids and provide perspectives for future research in this field.

High-harmonic generation↗

NASA NTRS1996

An Electrothermodynamic Model with Distributed Properties for Effective Permittivities of Sea Ice

This paper presents a model to calculate the temperature dependence of effective permittivities for sea ice, a heterogeneous medium containing multiphase scatterers. With the strong permittivity fluctuation approach the model accounts for the electrodynamic scattering effect together with the quasi-static characteristics of multiple species and subspecies of inhomogeneities with distributed orientations, sizes, and shapes. Because of a preferential direction in the orientation distribution, the medium is effectively anisotropic. The size distribution is described with a probability density function in terms of normalized volumetric sizes. Scatterer shapes are nonuniform and have a general ellipsoidal form characterized by arbitrary axial ratios of correlation lengths which are related to physical geometries of the scatterers. In this formulation, sea ice consisting of solid ice, liquid brine, and gaseous inclusions is modeled to derive effective permittivities with thermodynamic phase redistribution and structural metamorphism. Theoretical results are in good agreement with experimental data at the C band frequency of 4.8 GHz for saline ice undergoing warming and cooling cycles. A competitive effect between the increase of liquid brine and the shape rounding of ellipsoidal scatterers at increasing temperatures explains the trend observed in measured data. Sensitivities of effective permittivities to structural and physical parameters characterizing sea ice are also studied.

Nghiem, S. V.↗

NASA NTRSDate not supplied

Reduced Dimensionality Analysis of TEMPO Ozone Profile Retrievals Using the Compact Phase Space (CPSR) Algorithm

TEMPO ozone (O 3 ) profile retrievals are expected to have fidelity in the troposphere due the sensitivities of the associated averaging kernels. However, those averaging kernels are severely rank deficiency meaning that a visual inspection of the vertical structure of the averaging kernel profile sensitivities is misleading due linear dependencies in the profile. The Compact Phase Space Retrieval (CPSR) algorithm use singular value decompositions of the averaging kernels and the ‘compressed’ retrieval solution error covariance to project the transformed averaging kernels into a space that removes the linear dependencies and accounts for the solution error uncertainties. In this oral presentation and poster, we apply the CPSR dimensional reduction analysis to TEMPO and TROPOMI O 3 profile retrievals for 13:45 UTC March 29, 2024 to study the phase space characteristics of the transformed averaging kernels as a function of latitude for North America. Our results show that TEMPO generally has more phase space vertical structure in the troposphere than TROPOMI. TEMPO has four to five dominant modes, and TROPOMI has five to six dominant modes. That means that dimensional reduction can reduce the TEMPO resource requirements by ~77% and the TROPOMI requirements by ~81%. Finally, we found that after removing linear dependences and after accounting for solution uncertainties TEMPO still has sensitivities throughout the troposphere.

TEMPO↗

DOE OSTI2019

Identification of interstratified mica and pyrophyllite monolayers within chlorite using advanced scanning/transmission electron microscopy

Interstratified clay minerals reflect the weathering degree and record climatic conditions and the pedogenic processes in the soil. It is hard to distinguish a few layers of interstratified clay minerals from the chlorite matrix, due to their similar two-dimensional tetrahedral-octahedral-tetrahedral (TOT) structure and electron-beam sensitive nature during transmission electron microscopy (TEM) imaging. In this study, we used multiple advanced TEM techniques including low-dose high-resolution TEM (HRTEM), high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) imaging combined with energy-dispersive spectroscopic (EDS) mapping to study interstratified layers in a chlorite sample from Changping, Beijing, China. We demonstrated an interstratified mica or pyrophyllite monolayer could be well distinguished from the chlorite matrix by projected atomic structures, lattice spacings, and chemical compositions with advanced TEM techniques. Further investigation showed two different transformation mechanisms from mica or pyrophyllite to chlorite: either a 4 A increase or decrease in the lattice spacing. Lastly, this characterization approach can be extended to the studies of other electron-beam sensitive minerals.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Delocalization Drives Free Charge Generation in Conjugated Polymer Films

We demonstrate that the product of photoinduced electron transfer between a conjugated polymer host and a dilute molecular sensitizer is controlled by the structural state of the polymer. Ordered semicrystalline solids exhibit free charge generation, while disordered polymers in the melt phase do not. We use photoluminescence (PL) and time-resolved microwave conductivity (TRMC) measurements to sweep through polymer melt transitions in situ. Free charge generation measured by TRMC turns off upon melting, whereas PL quenching of the molecular sensitizers remains constant, implying unchanged electron transfer efficiency. The key difference is the intermolecular order of the polymer host in the solid state compared to the melt. We propose that this order-disorder transition modulates the localization length of the initial charge-transfer state, which controls the probability of free charge formation.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Processing dependence of mechanical properties of metallic glass nanowires

Compared to their crystalline counterparts, nanowires made of metallic glass have not only superb properties but also remarkable processing ability. They can be processed easily and cheaply like plastics via a wide range of methods. To date, the underlying mechanisms of how these different processing routes affect the wires' properties as well as the atomic structure remains largely unknown. Here, by using atomistic modeling, we show that different processing methods can greatly influence the mechanical properties. The nanowires made via focused ion beam milling and embossing exhibit higher strength but localized plastic deformation, whereas that made by casting from liquid shows excellent ductility with homogeneous deformation but reduced strength. The different responses are reflected sensitively in the underlying atomic structure and packing density, some of which have been observed experimentally. The presence of the gradient of alloy concentration and surface effect will be discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Dark field X-ray microscopy below liquid-helium temperature: The case of NaMnO 2

Dark field X-ray microscopy (DFXM) is an experimental technique employed to investigate material properties by probing their ‘mesoscale,’ or microscale structures, in a bulk-sensitive manner using hard X-rays at synchrotron radiation sources. However, challenges remain when it comes to applications of this technique to examine low-temperature phenomena in quantum materials, which exhibit complex phase transitions at cryogenic temperatures. One such material is NaMnO 2 , which hosts an antiferromagnetic transition at 45 K that is suspected to coincide with local structural transitions from its majority monoclinic phase to nanoscale triclinic domains. Direct observation of local heterogeneities and this effect at low temperatures in NaMnO 2 is an important step in understanding this material and serves as an ideal candidate study for expanding the DFXM experimental design space. This paper details a foundational high-resolution DFXM study, down to liquid-helium temperature and below, conducted to explore phase transitions in NaMnO 2 . In conclusion, the outlined experiment ushers in the evaluation of other functional materials at low temperatures using this technique.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Iridium pair sites anchored to Zr 6 O 8 nodes of the metal–organic framework UiO-66 catalyze ethylene hydrogenation

Isolated metal pair sites on metal oxide and zeolite supports are drawing attention as catalysts, because—in contrast to single atomically dispersed metals—they provide neighboring metal centers that can act cooperatively. We now report pairs of iridium atoms anchored to the Zr 6 O 8 nodes of the metal–organic framework (MOF) UiO-66, synthesized by chemisorption of Ir 2 (μ-OCH 3 ) 2 (COD) 2 (COD is cyclooctadienyl) followed by removal of the COD ligands. The supported species were characterized with infrared spectra of adsorbed CO combined with iridium LIII-edge extended X-ray absorption fine structure and high-energy-resolution fluorescence detection X-ray absorption near edge (HERFD XANES) spectra. The HERFD XANES spectra were recorded with the sample in a variety of atmospheres in which the iridium pair sites were stable, including CO, H 2 , and C 2 H 4 + H 2 at temperatures in the range of 35–80 °C. The data provide sensitive measures of the electronic structure of the iridium in the pair sites. The samples were evaluated as catalysts for ethylene hydrogenation, with the pair-sites being more selective for hydrogenation than analogous isolated atomically dispersed iridium, which catalyzes both hydrogenation and isomerization. Metal pair sites on MOFs offer uncharted opportunities for catalysts having reactivities associated with neighboring metal centers.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Structured illumination for surface-resolved grazing-incidence X-ray scattering

Grazing-incidence (GI) scattering techniques are widely used to characterize thin films, offering high surface sensitivity and insight into morphology and structure. However, these approaches typically provide statistical averaged information due to elongated footprint or limited spatial resolution due to beam size. Here we introduce a method that combines structured illumination with GI X-ray scattering and leverages our computational imaging approach to resolve local structural details. We demonstrate that our method captures local features of an organic semiconductor thin film without the need for sample rotation as in tomography. The method expands GI techniques from statistical averaging to high-resolution imaging, thereby providing the capability for detailed analysis of local material properties, such as domain shape, orientation and polymorphism, which are critical for advancing material design towards more efficient and tailored materials.

97 MATHEMATICS AND COMPUTING↗