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DOE OSTI2023

Traces of electron-phonon coupling in one-dimensional cuprates

Abstract The appearance of certain spectral features in one-dimensional (1D) cuprate materials has been attributed to a strong, extended attractive coupling between electrons. Here, using time-dependent density matrix renormalization group methods on a Hubbard-extended Holstein model, we show that extended electron-phonon ( e–ph ) coupling presents an obvious choice to produce such an attractive interaction that reproduces the observed spectral features and doping dependence seen in angle-resolved photoemission experiments: diminished 3 k F spectral weight, prominent spectral intensity of a holon-folding branch, and the correct holon band width. While extended e–ph coupling does not qualitatively alter the ground state of the 1D system compared to the Hubbard model, it quantitatively enhances the long-range superconducting correlations and suppresses spin correlations. Such an extended e–ph interaction may be an important missing ingredient in describing the physics of the structurally similar two-dimensional high-temperature superconducting layered cuprates, which may tip the balance between intertwined orders in favor of uniform d -wave superconductivity.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Coexistence and Interplay of Two Ferroelectric Mechanisms in Zn 1-x Mg x O

Ferroelectric materials promise exceptional attributes including low power dissipation, fast operational speeds, enhanced endurance, and superior retention to revolutionize information technology. However, the practical application of ferroelectric-semiconductor memory devices has been significantly challenged by the incompatibility of traditional perovskite oxide ferroelectrics with metal-oxide-semiconductor technology. Recent discoveries of ferroelectricity in binary oxides such as Zn 1-x Mg x O and Hf 1-x Zr x O have been a focal point of research in ferroelectric information technology. Here, this work investigates the ferroelectric properties of Zn 1-x Mg x O utilizing automated band excitation piezoresponse force microscopy. This findings reveal the coexistence of two ferroelectric subsystems within Zn 1-x Mg x O. A “fringing-ridge mechanism” of polarization switching is proposed that is characterized by initial lateral expansion of nucleation without significant propagation in depth, contradicting the conventional domain growth process observed in ferroelectrics. This unique polarization dynamics in Zn 1-x Mg x O suggests a new understanding of ferroelectric behavior, contributing to both the fundamental science of ferroelectrics and their application in information technology.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Highly Tunable Valley Polarization of Potential-Trapped Moiré Excitons in WSe 2 /WS 2 Heterojunctions

Moiré superlattices created by stacking atomic layers of transition metal dichalcogenide semiconductors have emerged as a class of fascinating artificial photonic and electronic materials. An appealing attribute of these structures is the inheritance of the valley degree of freedom from the constituent monolayers. Recent studies show evidence that the valley polarization of the moiré excitons is highly tunable. In heterojunctions of WSe 2 /WS 2 , marked improvement in valley polarization is observed by increasing optical excitation power, a behavior that is quite distinct from the monolayers, and lacks a clear understanding so far. Here, in this Letter, we show that this highly tunable valley property arises from filling of the moiré superlattice, which provides an intriguing mechanism for engineering these quantum opto-valleytronic platforms. Our data further demonstrate that the long-range electron-hole exchange interaction, despite being significantly weakened in the junctions, is the dominant source of moiré exciton intervalley scattering at low population. Using magnetic field tuning, we quantitatively determine the exchange interaction strength to be 0.03 and 0.24 meV for 0° and 60° twisted samples, respectively, in our experiments, about 1 order of magnitude weaker than that in the monolayers.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Nanocellulose‐Carboxymethylcellulose Electrolyte for Stable, High‐Rate Zinc‐Ion Batteries

Abstract Aqueous Zn ion batteries (ZIBs) are one of the most promising battery chemistries for grid‐scale renewable energy storage. However, their application is limited by issues such as Zn dendrite formation and undesirable side reactions that can occur in the presence of excess free water molecules and ions. In this study, a nanocellulose‐carboxymethylcellulose (CMC) hydrogel electrolyte is demonstrated that features stable cycling performance and high Zn 2+ conductivity (26 mS cm −1 ), which is attributed to the material's strong mechanical strength (≈70 MPa) and water‐bonding ability. With this electrolyte, the Zn‐metal anode shows exceptional cycling stability at an ultra‐high rate, with the ability to sustain a current density as high as 80 mA cm −2 for more than 3500 cycles and a cumulative capacity of 17.6 Ah cm −2 (40 mA cm −2 ). Additionally, side reactions, such as hydrogen evolution and surface passivation, are substantially reduced due to the strong water‐bonding capacity of the CMC. Full Zn||MnO 2 batteries fabricated with this electrolyte demonstrate excellent high‐rate performance and long‐term cycling stability (>500 cycles at 8C). These results suggest the cellulose‐CMC electrolyte as a promising low‐cost, easy‐to‐fabricate, and sustainable aqueous‐based electrolyte for ZIBs with excellent electrochemical performance that can help pave the way toward grid‐scale energy storage for renewable energy sources.

25 ENERGY STORAGE↗

DOE OSTI2023

The role of nonmetallic ion substitution in perovskite LaCoO 3 for improved oxygen evolution reaction activity

Transition metal perovskite (ABO 3 ) is an emerging type of oxygen evolution reaction (OER) electrocatalyst that shows reasonably good activity and moderate stability. Although efforts have been made to improve perovskite’ OER performance by various element substitution at A/B-site, the influence of ion, particularly non-metallic ion, substitutions on the OER mechanism are rarely studied. More and more evidence has shown that the metal-center theory has failed to explain lots of OER-related phenomena. Therefore, it is urgent to understand how the cation and anion sites in perovskite determine OER performance. In this work, we used a Fe and P co-doped LaCoO 3 as a model system to explore the influence of substitution in perovskite by combining operando/ex-situ X-ray characterization and density functional theory (DFT). We observed enhanced OER catalytic activities in co-doped materials, which are attributed to the stronger transition-metal-oxygen-bonding-covalency (TMOBC). The detailed analyses by O K-edge XAS, electrochemical performance, and DFT suggest that the hybridization between O 2p and transition metal 3d e g orbitals could be a more credible descriptor of perovskite for OER, which is the combination of e g orbital theory and TMOBC theory. The finding in our work provides insights into the OER catalysis mechanism on metal oxides, which could guide new design of cost-effective oxide electrocatalysts.

25 ENERGY STORAGE↗

DOE OSTI2024

Hidden non-collinear spin-order induced topological surface states

Abstract Rare-earth monopnictides are a family of materials simultaneously displaying complex magnetism, strong electronic correlation, and topological band structure. The recently discovered emergent arc-like surface states in these materials have been attributed to the multi-wave-vector antiferromagnetic order, yet the direct experimental evidence has been elusive. Here we report observation of non-collinear antiferromagnetic order with multiple modulations using spin-polarized scanning tunneling microscopy. Moreover, we discover a hidden spin-rotation transition of single-to-multiple modulations 2 K below the Néel temperature. The hidden transition coincides with the onset of the surface states splitting observed by our angle-resolved photoemission spectroscopy measurements. Single modulation gives rise to a band inversion with induced topological surface states in a local momentum region while the full Brillouin zone carries trivial topological indices, and multiple modulation further splits the surface bands via non-collinear spin tilting, as revealed by our calculations. The direct evidence of the non-collinear spin order in NdSb not only clarifies the mechanism of the emergent topological surface states, but also opens up a new paradigm of control and manipulation of band topology with magnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Production of warm ions in electron beam generated E × B plasma

Several recent experiments have demonstrated low-damage processing of 2D materials, such as graphene and single crystal diamond, using electron beam (e-beam) generated plasmas with applied crossed electric and magnetic (E × B) fields. Here, the low damage of these sensitive materials is commonly attributed to the low energy of ions incident to the substrate surface and the ion confinement in E x B fields. In this work, measurements of atom and ion velocity distribution functions in an e-beam E × B plasma at sub-mTorr argon pressures using a laser-induced fluorescence diagnostic revealed the presence of a warm population of ions with temperatures of ~ 1 eV that are sufficient to destroy the ion confinement in E × B fields and drive the ion flux by cross field diffusion in the direction opposite to the applied electric field, toward the plasma-bounded walls or substrate. Thus, it is this nearly ambipolar diffusion process that is responsible for the flux of charged particles impinging on the wall/substrate surface.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1971

Remote sensing evaluation of the Klondike Mining District, Nevada. Part 1: Geology, photography and infrared

During August of 1970 Mission 140 was flown with the NASA P3A aircraft over the Klondike Mining District, Nevada. High quality metric photography, thermal infrared imagery, multispectral photography and multichannel microwave radiometry were obtained. Geology and ground truth data are presented and relationships of the physical attributes of geologic materials to remotely sensed data is discussed. It is concluded that remote sensing data was valuable in the geologic evaluation of the Klondike Mining District and would be of value in other mining districts.

Brennan, P. A.↗

NASA NTRS1973

Response of tobacco tissue cultures growing in contact with lunar fines.

During the quarantine periods following each Apollo mission to the moon, various biological systems were placed in the presence of lunar material to determine if pathogenic agents were present. Although no detrimental effects resulted, various responses by the several plant systems tested were noted. One such response was the increased pigmentation observed in the callus tissue cultures of tobacco. Further investigations revealed that these tissues grown in the presence of lunar material resulted in as much as a 35% increase in total pigments while differences in fatty acid and sterol concentrations were also noted when compared to the controls. It is believed that these changes brought about by the lunar material can be attributed to a change in the nutritional environment caused by its dissolution.

Weete, J. D.↗

NASA NTRS1976

Fire resistant resilient foams

Primary program objectives were the formulation, screening, optimization and characterization of open-cell, fire resistant, low-smoke emitting, thermally stable, resilient polyimide foams suitable for seat cushions in commercial aircraft and spacecraft. Secondary program objectives were to obtain maximum improvement of the tension, elongation and tear characteristics of the foams, while maintaining the resiliency, thermal stability, low smoke emission and other desirable attributes of these materials.

Gagliani, J.↗

NASA NTRS1981

Development of high-speed balancing technology

An investigation into laser material removal showed that laser burns act in a manner typical of mechanical stress raisers causing a reduction in fatigue strength; the fatigue strength is lowered relative to the smooth specimen fatigue strength. Laser-burn zones were studied for four materials: Alloy Steel 4340, Stainless Steel 17-4 PH, Inconel 718, and Aluminum Alloy 6061-T6. Calculations were made of stress concentration factors K, for laser-burn grooves of each material type. A comparison was then made to experimentally determine the fatigue strength reduction factor. These calculations and comparisons indicated that, except for the 17-4 PH material, good agreement (a ratio of close to 1.0) existed between Kt and Kf. The performance of the 17-4 PH material has been attributed to early crack initiation due to the lower fatigue resistance of the soft, unaged laser-affected zone. Also covered in this report is the development, implementation, and testing of an influence coefficient approach to balancing a long, slender shaft under applied-torque conditions. Excellent correlation existed between the analytically predicted results and those data obtained from testing.

Demuth, R.↗

NASA NTRS1984

Far-infrared and submillimeter observations of the low-luminosity protostars L1455 FIR and L1551 IRS 5 - The confinement of bipolar outflows

Far-IR observations of L1455 FIR and L1551 IRS 5 obtained in December, 1981, and in September, 1982, and January, 1983, respectively, using the H-1 and G-2 bolometer systems on the 91-cm telescope of the NASA Kuiper Aiborne Observatory are reported. Additional observations at 400 microns were obtained with UKIRT in November, 1981, (L1551) and with NASA IRTF in November, 1982 (L1455). The results are presented in tables and graphs, and L1455 and L1551 are compared with other objects in terms of central-star parameters, clouds, and overflows. The characteristics calculated for L1455 and L1551 include luminosity 1.5 and 23 solar luminosity, size less than 7 x 10 to the 16th cm, H2 density greater than or equal to 4 x 10 to the 5th and 1 x 10 to the 6th/cu cm, and 35-K dust cores of 0.2 and 0.7 solar mass, respectively. The bipolar appearance of the L1551 outflow is attributed to circumstellar material only.

Davidson, J. A.↗

NASA NTRS1986

Interstellar scattering of compact radio sources near supernova remnants

A multifrequency VLBI search for interstellar scattering of extragalactic radio sources near supernova remnants is reported. VLBI observations at 610, 1663, and 4991 MHz were made of compact sources near the supernova remnants CTA 1, G33.6 + 0.1, G74.9 + 1.2, and HB 21, and 610 MHz observations were also made of a source near HB 9. These observations were motivated by the possibility of enhanced cosmic ray-induced turbulence in front of supernova remnants, as expected in 'diffusive' theories of shock wave acceleration. Angular broadening is definitely seen in the case of the source 2013 + 370, which lies within 4 arcmin of the supernova remnant G74.9 + 1.2. Present observations cannot unambiguously attribute the scattering material to the supernova remnant, as the line of sight also passes through the Cygnus OB1 association. The source 1849 + 005 appears to be highly scattered, as fringes were not detected even on short baselines at 5 GHz. This result may be due to the low galactic longitude of this source rather than its proximity to the supernova remnant G 33.6 + 0.1. Broadening was not detected for sources whose lines of sight pass close to the supernova remnants HB 9, HB 21, and CTA 1.

Spangler, S. R.↗

DOE OSTI2025

Recycling Disassembled Automotive Plastic Components for New Vehicle Components: Enabling the Automotive Circular Economy

As the automotive industry increasingly relies on plastic components to meet fuel efficiency and emissions targets, the challenge of managing end-of-life vehicle (ELV) plastics continues to grow. Currently, more than 80% of ELV plastics in the U.S. are landfilled due to limited economic incentives and technical barriers to recycling. This study examines a mechanical recycling pathway for thermoplastic components disassembled from ELVs and assesses their usability for reintegration into new vehicle parts. Four representative materials were chosen based on material labels embedded in recovered parts and aligned with their virgin industrial equivalents: polypropylene (PP), 10% talc-filled PP (PP-T10), 20% talc-filled PP (PP-T20), and a 20% glass-/mineral-filled polyamide (PA6 + GF7 + MF13). The materials underwent shredding, drying, and injection molding before being characterized by particle size analysis, density measurement, thermal analysis (TGA, DSC), mechanical testing, and heat deflection temperature (HDT) evaluation. The results in this work indicated that minor differences in crystallinity were observed and small differences between model materials and ELV materials could have contributed to these changes. Mechanical testing revealed that neat polypropylene suffered a 15–20% reduction in stiffness and tensile strength, but talc-filled polypropylene and glass/mineral-filled nylon retained >90% of their modulus, strength, and heat deflection temperature values relative to virgin controls. Differences between virgin and ELV materials could have been attributed to use life degradation, contamination during use life, or even chemical/processing differences in model materials and ELV materials. However, these findings suggest that mechanically recycled, disassembled ELV plastics can retain sufficient structural performance to support circularity efforts in the automotive sector.

automotive recycling↗

DOE OSTI2026

Are the U.S. Biorefineries Over the Hurdle of 2000 Ton Daily Throughput Yet?

The efficient utilization of lignocellulosic biomass for biofuel and biochemical production is hindered by material handling issues such as clogging and segregation among other challenges. Preprocessing methods such as drying, screening, and milling have improved conversion yield but have not sufficiently enhanced flowability, especially herbaceous biomass. The poor flowability of herbaceous biomass is rooted in some particle attributes that remain less altered by those methods, e.g., irregular particle shape, high roughness, and high compressibility, making it hard to scale up throughput to a key benchmark for a biorefinery – 2000 ton per day. Applying additional preprocessing methods like pelletization and torrefaction to drastically change those particle attributes can improve flow and handling but has not been comprehensively verified through test. The flowability of herbaceous biomass feedstock formats generated by three different preprocessing methods was recently assessed at Idaho National Laboratory’s Biomass Feedstock National User Facility: first, loose particles size reduced from as-received materials; second, pellets produced from an efficient densification process; and third, powders milled from torrefied pellets. Benchmarking tests including static angle of repose, basic flow energy measured in a powder rheometer, and discharge flow in an adjustable hopper, were conducted to evaluate those feedstock formats. Beyond the capacity of existing experimental apparatuses, a digital engineering approach involving flow simulations and AI models were used to identity the material attributes and processing parameters that have dominant influences on flow throughput. Techno-economic analysis focusing on hopper flow as a typical material handling operation was conducted for those feedstock formats. Perspectives will be discussed on whether the 2000-ton daily throughput for a biorefinery is achievable at an acceptable cost by using any of the tested preprocessing methods.

09 - BIOMASS FUELS↗

DOE OSTI2021

The status of the Japanese material properties handbook and the challenge to facilitate structural design criteria for DEMO in-vessel components

This work summarizes the current status of the material properties handbook for a structural design using Japanese reduced-activation ferritic/martensitic steel F82H. Specifically, the key structural parameters, e.g. time-independent/dependent design stresses and fatigue design curves, were determined by following the French structural design code RCC-MRx. Moreover, under the Japan–U.S. collaboration, tensile data were newly added to the benchmark heavy irradiation data up to 80 dpa, as critical input information in the intermediate check and review in Japan. Furthermore, the status of structural material data and the near-term and long-term issues were clarified by the evaluation using the attribute guides. In parallel, the structural design approaches, which were newly introduced and extended to cope with the structural design issues under the complex environmental conditions peculiar to the DEMO reactor, were noted with the initial R&D results. Of the many design issues, the multi-axial loading conditions due to the complexity of the DEMO reactor as well as the coolant compatibility and the irradiation effect are mentioned. For example, in the paper, multi-axial fatigue–creep testing and evaluation using the modified universal slope method and brittle/ductile fracture testing and evaluation using the local approach are explained toward DEMO.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2017

Interstellar and Solar Nebula Materials in Cometary Dust

Laboratory studies of cometary dust collected in the stratosphere and returned from comet 81P/Wild 2 by the Stardust spacecraft have revealed ancient interstellar grains and molecular cloud organic matter that record a range of astrophysical processes and the first steps of planetary formation. Presolar materials are rarer meteorites owing to high temperature processing in the solar nebula and hydrothermal alteration on their asteroidal parent bodies. The greater preservation of presolar materials in comets is attributed to their low accretion temperatures and limited planetary processing. Yet, comets also contain a large complement of high temperature materials from the inner Solar System. Owing to the limited and biased sampling of comets to date, the proportions of interstellar and Solar System materials within them remains highly uncertain. Interstellar materials are identified by coordinated isotopic, mineralogical, and chemical measurements at the scale of individual grains. Chondritic porous interplanetary dust particles (CP IDPs) that likely derive from comets are made up of 0.1 - 10 micron-sized silicates, Fe-Ni-sulfides, oxides, and other phases bound by organic material. As much as 1% of the silicates are interstellar grains that have exotic isotopic compositions imparted by nucleosynthetic processes in their parent stars. Crystalline silicates in CP IDPs dominantly have normal isotopic compositions and probably formed in the Solar System. 81P samples include isotopically normal refractory minerals that resemble Ca-Al rich inclusions and chondrules common in meteorites. The origins of sub-micron amorphous silicates in IDPs are not certain, but at least a few % of them are interstellar grains. The remainder have isotopic compositions consistent with Solar System origins and elemental compositions that are inconsistent with interstellar grain properties, thus favoring formation in the solar nebula [4]. The organic component in comets and primitive meteorites has large enrichments in D/H and N-15/N-14 relative to terrestrial materials. These isotopic signatures are probably due to low temperature chemical processes in cold molecular clouds or the outermost reaches of the protoplanetary disk. The greatest isotopic anomalies are found in sub-micron organic nanoglobules that show chemical signatures of interstellar chemistry. The observation that cometary dust is mostly composed of isotopically normal minerals within isotopically anomalous organic matter is difficult to reconcile with the formation models of each component. The mineral component likely formed in high temperature processes in the inner Solar System, while the organic fraction shows isotopic and chemical signatures of formation near 10 K. Studying more primitive remnants of the Solar System starting materials would help in resolving this paradox. Comets formed across a vast expanse of the outer disk under differing thermal and collisional regimes, and some are likely to be better preserved than others. Finding truly pristine aggregates of presolar materials may require return of a pristine sample of comet nucleus material.

Messenger, Scott↗

DOE OSTI2024

Valley-Coherent Quantum Anomalous Hall State in AB-Stacked MoTe 2 / W S e 2 Bilayers

Moiré materials provide fertile ground for the correlated and topological quantum phenomena. Among them, the quantum anomalous Hall (QAH) effect, in which the Hall resistance is quantized even under zero magnetic field, is a direct manifestation of the intrinsic topological properties of a material and an appealing attribute for low-power electronics applications. The QAH effect has been observed in both graphene and transition metal dichalcogenide (TMD) moiré materials. It is thought to arise from the interaction-driven valley polarization of the narrow moiré bands. Here, we show that the newly discovered QAH state in AB-stacked MoTe 2 / W S e 2 moiré bilayers is not valley polarized but valley coherent. The layer- and helicity-resolved optical spectroscopy measurement reveals that the QAH ground state possesses spontaneous spin (valley) polarization aligned (antialigned) in two TMD layers. In addition, saturation of the out-of-plane spin polarization in both layers occurs only under high magnetic fields, supporting a canted spin texture. Our results call for a new mechanism for the QAH effect and highlight the potential of TMD moiré materials with strong electronic correlations and spin-orbit interactions for exotic topological states. Published by the American Physical Society 2024

2-dimensional systems↗